iterations/neb0_image02_iter42_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 07:00:03
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 0.530 0.309- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.257 0.399 0.263- 34 1.10 36 1.10 35 1.10 7 1.86
3 0.126 0.457 0.212- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.656 0.638 0.502- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.560 0.579 0.510- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.605 0.775 0.503- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.259 0.492 0.269- 18 1.66 17 1.66 2 1.86 1 1.88
8 0.158 0.537 0.229- 20 1.66 19 1.67 1 1.86 3 1.87
9 0.351 0.542 0.345- 42 1.47 43 1.47 18 1.65 25 1.75
10 0.439 0.475 0.343- 45 1.48 44 1.49 27 1.72 25 1.73
11 0.366 0.424 0.470- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.457- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.652 0.724 0.457- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.646 0.421 0.453- 64 1.49 63 1.51 22 1.64 28 1.73
15 0.582 0.319 0.381- 65 1.50 66 1.51 30 1.70 28 1.74
16 0.575 0.364 0.572- 67 1.49 68 1.50 28 1.74 29 1.81
17 0.271 0.521 0.169- 33 0.98 7 1.66
18 0.300 0.512 0.338- 9 1.65 7 1.66
19 0.182 0.562 0.134- 40 0.98 8 1.67
20 0.123 0.598 0.259- 41 0.97 8 1.66
21 0.610 0.583 0.348- 54 0.98 12 1.66
22 0.637 0.500 0.480- 14 1.64 12 1.65
23 0.648 0.713 0.347- 61 0.98 13 1.68
24 0.699 0.768 0.471- 62 0.96 13 1.67
25 0.386 0.479 0.387- 10 1.73 9 1.75 11 1.76
26 0.335 0.460 0.555- 48 1.01 49 1.03 11 1.73
27 0.461 0.554 0.348- 51 1.01 50 1.03 10 1.72
28 0.602 0.368 0.469- 14 1.73 16 1.74 15 1.74
29 0.614 0.385 0.661- 70 0.96 69 0.99 16 1.81
30 0.614 0.256 0.339- 71 1.01 72 1.05 15 1.70
31 0.194 0.501 0.367- 1 1.10
32 0.214 0.581 0.332- 1 1.10
33 0.247 0.545 0.138- 17 0.98
34 0.251 0.374 0.327- 2 1.10
35 0.288 0.379 0.237- 2 1.10
36 0.230 0.382 0.217- 2 1.10
37 0.100 0.465 0.161- 3 1.10
38 0.110 0.440 0.274- 3 1.10
39 0.149 0.417 0.188- 3 1.10
40 0.163 0.587 0.092- 19 0.98
41 0.095 0.585 0.284- 20 0.97
42 0.367 0.562 0.257- 9 1.47
43 0.350 0.600 0.406- 9 1.47
44 0.463 0.423 0.395- 10 1.49
45 0.441 0.457 0.247- 10 1.48
46 0.335 0.375 0.428- 11 1.49
47 0.405 0.389 0.508- 11 1.49
48 0.304 0.477 0.542- 26 1.01
49 0.350 0.493 0.597- 26 1.03
50 0.486 0.570 0.305- 27 1.03
51 0.466 0.579 0.406- 27 1.01
52 0.652 0.639 0.575- 4 1.10
53 0.690 0.621 0.489- 4 1.10
54 0.625 0.623 0.324- 21 0.98
55 0.558 0.572 0.582- 5 1.10
56 0.539 0.541 0.477- 5 1.10
57 0.544 0.628 0.495- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.781 0.576- 6 1.10
60 0.573 0.751 0.488- 6 1.10
61 0.657 0.750 0.308- 23 0.98
62 0.700 0.801 0.517- 24 0.96
63 0.657 0.416 0.354- 14 1.51
64 0.686 0.401 0.508- 14 1.49
65 0.540 0.290 0.414- 15 1.50
66 0.573 0.363 0.301- 15 1.51
67 0.538 0.412 0.585- 16 1.49
68 0.560 0.293 0.588- 16 1.50
69 0.616 0.432 0.677- 29 0.99
70 0.638 0.356 0.677- 29 0.96
71 0.639 0.267 0.297- 30 1.01
72 0.624 0.217 0.381- 30 1.05
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)
0.205193980 0.529775340 0.308977700
0.256824790 0.398594520 0.262792210
0.126481920 0.457305450 0.211601170
0.655520970 0.637844760 0.501872030
0.559503770 0.579351460 0.509527490
0.604922410 0.775315640 0.503326130
0.258877360 0.491663840 0.269262290
0.158154980 0.536957230 0.228914340
0.351138820 0.541943700 0.345381510
0.439377740 0.474765050 0.342550450
0.366072120 0.424399600 0.469700650
0.615867370 0.573483450 0.457076060
0.652251580 0.724335280 0.457480080
0.646454910 0.421288300 0.452809220
0.582320230 0.319461900 0.380696700
0.575285770 0.363738170 0.571677560
0.270924130 0.520906790 0.168792450
0.300088030 0.511674790 0.337663300
0.181874050 0.561570720 0.133728080
0.123426600 0.597726070 0.259328230
0.610490430 0.582649380 0.347542970
0.637142400 0.499539440 0.479540370
0.648296990 0.712845660 0.346879700
0.699469080 0.767657560 0.471071110
0.386047650 0.479347050 0.386859140
0.335233650 0.459963960 0.554599740
0.461396700 0.554227140 0.348297190
0.601555860 0.368314970 0.468578770
0.613602720 0.384775040 0.660744840
0.614063430 0.256184420 0.339041430
0.193774860 0.500963230 0.367200930
0.213859570 0.580547510 0.331992930
0.247050610 0.544884700 0.137997820
0.251412180 0.373701480 0.327088930
0.288357730 0.378534810 0.236550900
0.230116280 0.382378220 0.217499540
0.100368660 0.464730920 0.160756320
0.110478420 0.440089010 0.273665590
0.148855220 0.417290440 0.188084780
0.163152090 0.586643730 0.092162710
0.094704530 0.584709550 0.283993130
0.367475320 0.562151230 0.257048540
0.349598270 0.599766480 0.405831670
0.463305940 0.422893740 0.394852970
0.441472650 0.457070650 0.247129230
0.334941540 0.375388790 0.427986790
0.405484790 0.389183950 0.507503250
0.304062370 0.476674830 0.541504420
0.350351120 0.492938120 0.597395170
0.485554960 0.569816630 0.304598750
0.465946580 0.578609390 0.406260750
0.651798180 0.638815650 0.574885600
0.689982980 0.621187190 0.488740220
0.624745710 0.623146310 0.323523580
0.557852630 0.571568300 0.582138960
0.539185070 0.540559890 0.477255640
0.543950800 0.628049240 0.494646830
0.604171460 0.825415150 0.472626110
0.606806920 0.781233930 0.576410940
0.572747910 0.751422980 0.488339120
0.656762150 0.750061150 0.308418590
0.700297930 0.800804330 0.517105030
0.657388680 0.416018480 0.354485830
0.685820080 0.401052210 0.507605630
0.539544630 0.290077400 0.413808190
0.573184880 0.363424960 0.301270870
0.537896720 0.411897990 0.584916370
0.560102070 0.293276570 0.588347640
0.616436810 0.432313040 0.677064680
0.637750130 0.355987230 0.677267930
0.639241300 0.267342620 0.296601890
0.623826760 0.217073970 0.380930600
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)
0.20519398 0.52977534 0.30897770
0.25682479 0.39859452 0.26279221
0.12648192 0.45730545 0.21160117
0.65552097 0.63784476 0.50187203
0.55950377 0.57935146 0.50952749
0.60492241 0.77531564 0.50332613
0.25887736 0.49166384 0.26926229
0.15815498 0.53695723 0.22891434
0.35113882 0.54194370 0.34538151
0.43937774 0.47476505 0.34255045
0.36607212 0.42439960 0.46970065
0.61586737 0.57348345 0.45707606
0.65225158 0.72433528 0.45748008
0.64645491 0.42128830 0.45280922
0.58232023 0.31946190 0.38069670
0.57528577 0.36373817 0.57167756
0.27092413 0.52090679 0.16879245
0.30008803 0.51167479 0.33766330
0.18187405 0.56157072 0.13372808
0.12342660 0.59772607 0.25932823
0.61049043 0.58264938 0.34754297
0.63714240 0.49953944 0.47954037
0.64829699 0.71284566 0.34687970
0.69946908 0.76765756 0.47107111
0.38604765 0.47934705 0.38685914
0.33523365 0.45996396 0.55459974
0.46139670 0.55422714 0.34829719
0.60155586 0.36831497 0.46857877
0.61360272 0.38477504 0.66074484
0.61406343 0.25618442 0.33904143
0.19377486 0.50096323 0.36720093
0.21385957 0.58054751 0.33199293
0.24705061 0.54488470 0.13799782
0.25141218 0.37370148 0.32708893
0.28835773 0.37853481 0.23655090
0.23011628 0.38237822 0.21749954
0.10036866 0.46473092 0.16075632
0.11047842 0.44008901 0.27366559
0.14885522 0.41729044 0.18808478
0.16315209 0.58664373 0.09216271
0.09470453 0.58470955 0.28399313
0.36747532 0.56215123 0.25704854
0.34959827 0.59976648 0.40583167
0.46330594 0.42289374 0.39485297
0.44147265 0.45707065 0.24712923
0.33494154 0.37538879 0.42798679
0.40548479 0.38918395 0.50750325
0.30406237 0.47667483 0.54150442
0.35035112 0.49293812 0.59739517
0.48555496 0.56981663 0.30459875
0.46594658 0.57860939 0.40626075
0.65179818 0.63881565 0.57488560
0.68998298 0.62118719 0.48874022
0.62474571 0.62314631 0.32352358
0.55785263 0.57156830 0.58213896
0.53918507 0.54055989 0.47725564
0.54395080 0.62804924 0.49464683
0.60417146 0.82541515 0.47262611
0.60680692 0.78123393 0.57641094
0.57274791 0.75142298 0.48833912
0.65676215 0.75006115 0.30841859
0.70029793 0.80080433 0.51710503
0.65738868 0.41601848 0.35448583
0.68582008 0.40105221 0.50760563
0.53954463 0.29007740 0.41380819
0.57318488 0.36342496 0.30127087
0.53789672 0.41189799 0.58491637
0.56010207 0.29327657 0.58834764
0.61643681 0.43231304 0.67706468
0.63775013 0.35598723 0.67726793
0.63924130 0.26734262 0.29660189
0.62382676 0.21707397 0.38093060
position of ions in cartesian coordinates (Angst):
6.15581940 10.59550680 4.63466550
7.70474370 7.97189040 3.94188315
3.79445760 9.14610900 3.17401755
19.66562910 12.75689520 7.52808045
16.78511310 11.58702920 7.64291235
18.14767230 15.50631280 7.54989195
7.76632080 9.83327680 4.03893435
4.74464940 10.73914460 3.43371510
10.53416460 10.83887400 5.18072265
13.18133220 9.49530100 5.13825675
10.98216360 8.48799200 7.04550975
18.47602110 11.46966900 6.85614090
19.56754740 14.48670560 6.86220120
19.39364730 8.42576600 6.79213830
17.46960690 6.38923800 5.71045050
17.25857310 7.27476340 8.57516340
8.12772390 10.41813580 2.53188675
9.00264090 10.23349580 5.06494950
5.45622150 11.23141440 2.00592120
3.70279800 11.95452140 3.88992345
18.31471290 11.65298760 5.21314455
19.11427200 9.99078880 7.19310555
19.44890970 14.25691320 5.20319550
20.98407240 15.35315120 7.06606665
11.58142950 9.58694100 5.80288710
10.05700950 9.19927920 8.31899610
13.84190100 11.08454280 5.22445785
18.04667580 7.36629940 7.02868155
18.40808160 7.69550080 9.91117260
18.42190290 5.12368840 5.08562145
5.81324580 10.01926460 5.50801395
6.41578710 11.61095020 4.97989395
7.41151830 10.89769400 2.06996730
7.54236540 7.47402960 4.90633395
8.65073190 7.57069620 3.54826350
6.90348840 7.64756440 3.26249310
3.01105980 9.29461840 2.41134480
3.31435260 8.80178020 4.10498385
4.46565660 8.34580880 2.82127170
4.89456270 11.73287460 1.38244065
2.84113590 11.69419100 4.25989695
11.02425960 11.24302460 3.85572810
10.48794810 11.99532960 6.08747505
13.89917820 8.45787480 5.92279455
13.24417950 9.14141300 3.70693845
10.04824620 7.50777580 6.41980185
12.16454370 7.78367900 7.61254875
9.12187110 9.53349660 8.12256630
10.51053360 9.85876240 8.96092755
14.56664880 11.39633260 4.56898125
13.97839740 11.57218780 6.09391125
19.55394540 12.77631300 8.62328400
20.69948940 12.42374380 7.33110330
18.74237130 12.46292620 4.85285370
16.73557890 11.43136600 8.73208440
16.17555210 10.81119780 7.15883460
16.31852400 12.56098480 7.41970245
18.12514380 16.50830300 7.08939165
18.20420760 15.62467860 8.64616410
17.18243730 15.02845960 7.32508680
19.70286450 15.00122300 4.62627885
21.00893790 16.01608660 7.75657545
19.72166040 8.32036960 5.31728745
20.57460240 8.02104420 7.61408445
16.18633890 5.80154800 6.20712285
17.19554640 7.26849920 4.51906305
16.13690160 8.23795980 8.77374555
16.80306210 5.86553140 8.82521460
18.49310430 8.64626080 10.15597020
19.13250390 7.11974460 10.15901895
19.17723900 5.34685240 4.44902835
18.71480280 4.34147940 5.71395900
--------------------------------------------------------------------------------------------------------
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 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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 2384
Maximum index for augmentation-charges 1425 (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) : 0.1450007E+04 (-0.4420295E+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 = 13972.32723588
-Hartree energ DENC = -19487.83750981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85251918
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01981045
eigenvalues EBANDS = -1104.20514116
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.00686673 eV
energy without entropy = 1449.98705628 energy(sigma->0) = 1450.00026325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1225108E+04 (-0.1147095E+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 = 13972.32723588
-Hartree energ DENC = -19487.83750981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85251918
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05756052
eigenvalues EBANDS = -2329.35052675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.89923121 eV
energy without entropy = 224.84167069 energy(sigma->0) = 224.88004437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5883422E+03 (-0.5851872E+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 = 13972.32723588
-Hartree energ DENC = -19487.83750981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85251918
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03282077
eigenvalues EBANDS = -2917.66794050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.44292229 eV
energy without entropy = -363.47574306 energy(sigma->0) = -363.45386255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7005066E+02 (-0.6983152E+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 = 13972.32723588
-Hartree energ DENC = -19487.83750981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85251918
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04179796
eigenvalues EBANDS = -2987.72758269
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.49358729 eV
energy without entropy = -433.53538525 energy(sigma->0) = -433.50751994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1557095E+01 (-0.1554383E+01)
number of electron 184.0000136 magnetization
augmentation part 8.3087841 magnetization
Broyden mixing:
rms(total) = 0.42769E+01 rms(broyden)= 0.42745E+01
rms(prec ) = 0.44377E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13972.32723588
-Hartree energ DENC = -19487.83750981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85251918
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04233283
eigenvalues EBANDS = -2989.28521267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.05068240 eV
energy without entropy = -435.09301523 energy(sigma->0) = -435.06479334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4629613E+02 (-0.1498944E+02)
number of electron 184.0000121 magnetization
augmentation part 6.4020474 magnetization
Broyden mixing:
rms(total) = 0.20925E+01 rms(broyden)= 0.20917E+01
rms(prec ) = 0.21307E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1476
1.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13972.32723588
-Hartree energ DENC = -19918.10209128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.26662537
PAW double counting = 10135.06683632 -9989.59863497
entropy T*S EENTRO = 0.03532605
eigenvalues EBANDS = -2532.99155640
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.75455343 eV
energy without entropy = -388.78987948 energy(sigma->0) = -388.76632878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3493682E+01 (-0.1319224E+01)
number of electron 184.0000122 magnetization
augmentation part 6.1134321 magnetization
Broyden mixing:
rms(total) = 0.10438E+01 rms(broyden)= 0.10436E+01
rms(prec ) = 0.10690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2798
1.2798 1.2798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13972.32723588
-Hartree energ DENC = -20060.32880707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.47577016
PAW double counting = 15045.99305651 -14901.25044446
entropy T*S EENTRO = 0.03245522
eigenvalues EBANDS = -2394.75184334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.26087150 eV
energy without entropy = -385.29332672 energy(sigma->0) = -385.27168991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1455790E+01 (-0.2338292E+00)
number of electron 184.0000122 magnetization
augmentation part 6.2018285 magnetization
Broyden mixing:
rms(total) = 0.44155E+00 rms(broyden)= 0.44149E+00
rms(prec ) = 0.46047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4597
2.2453 1.0669 1.0669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13972.32723588
-Hartree energ DENC = -20132.83563723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.46638940
PAW double counting = 17245.54186267 -17101.01902411
entropy T*S EENTRO = 0.02709988
eigenvalues EBANDS = -2324.55471384
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.80508176 eV
energy without entropy = -383.83218163 energy(sigma->0) = -383.81411505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5664531E+00 (-0.1007904E+00)
number of electron 184.0000122 magnetization
augmentation part 6.1789737 magnetization
Broyden mixing:
rms(total) = 0.12306E+00 rms(broyden)= 0.12289E+00
rms(prec ) = 0.14311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3272
2.2887 1.0698 0.9750 0.9750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13972.32723588
-Hartree energ DENC = -20214.62476875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.58272320
PAW double counting = 18920.55760354 -18776.33582678
entropy T*S EENTRO = 0.03014491
eigenvalues EBANDS = -2246.01744628
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23862870 eV
energy without entropy = -383.26877360 energy(sigma->0) = -383.24867700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.6803393E-01 (-0.3915340E-01)
number of electron 184.0000122 magnetization
augmentation part 6.1689803 magnetization
Broyden mixing:
rms(total) = 0.10953E+00 rms(broyden)= 0.10931E+00
rms(prec ) = 0.12580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1833
2.3166 1.1046 1.0062 0.7445 0.7445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13972.32723588
-Hartree energ DENC = -20234.60366959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.16115397
PAW double counting = 19016.71541797 -18872.46988092
entropy T*S EENTRO = 0.03980168
eigenvalues EBANDS = -2226.58235935
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17059477 eV
energy without entropy = -383.21039645 energy(sigma->0) = -383.18386199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1843160E-01 (-0.3252595E-01)
number of electron 184.0000122 magnetization
augmentation part 6.1631677 magnetization
Broyden mixing:
rms(total) = 0.99515E-01 rms(broyden)= 0.99205E-01
rms(prec ) = 0.11638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1149
2.2444 1.3788 1.0156 1.0156 0.5176 0.5176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13972.32723588
-Hartree energ DENC = -20242.36628217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34446874
PAW double counting = 19048.12603042 -18903.85880639
entropy T*S EENTRO = 0.03857400
eigenvalues EBANDS = -2219.00508925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15216317 eV
energy without entropy = -383.19073717 energy(sigma->0) = -383.16502117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1791886E-01 (-0.2475592E-01)
number of electron 184.0000122 magnetization
augmentation part 6.1662187 magnetization
Broyden mixing:
rms(total) = 0.70205E-01 rms(broyden)= 0.69894E-01
rms(prec ) = 0.84965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1941
2.2057 2.2057 1.1089 1.1089 0.8348 0.4475 0.4475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13972.32723588
-Hartree energ DENC = -20252.35433771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48413632
PAW double counting = 19020.61386908 -18876.30401217
entropy T*S EENTRO = 0.03971317
eigenvalues EBANDS = -2209.18255447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13424431 eV
energy without entropy = -383.17395748 energy(sigma->0) = -383.14748203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3006973E-01 (-0.2636283E-02)
number of electron 184.0000122 magnetization
augmentation part 6.1635818 magnetization
Broyden mixing:
rms(total) = 0.31778E-01 rms(broyden)= 0.31763E-01
rms(prec ) = 0.44575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2291
2.5345 2.5345 1.0986 1.0986 0.8346 0.8346 0.4486 0.4486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13972.32723588
-Hartree energ DENC = -20274.43657896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86135970
PAW double counting = 19007.51744222 -18863.14001223
entropy T*S EENTRO = 0.03698128
eigenvalues EBANDS = -2187.51230807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10417458 eV
energy without entropy = -383.14115585 energy(sigma->0) = -383.11650167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5298190E-02 (-0.2086047E-02)
number of electron 184.0000122 magnetization
augmentation part 6.1597687 magnetization
Broyden mixing:
rms(total) = 0.32276E-01 rms(broyden)= 0.32137E-01
rms(prec ) = 0.40954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2507
2.8200 2.6486 1.0709 1.0709 0.9158 0.9158 0.9385 0.4378 0.4378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13972.32723588
-Hartree energ DENC = -20289.57326253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11361582
PAW double counting = 19002.89475670 -18858.49266148
entropy T*S EENTRO = 0.03717967
eigenvalues EBANDS = -2172.64744604
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09887639 eV
energy without entropy = -383.13605606 energy(sigma->0) = -383.11126961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6189248E-02 (-0.2230725E-02)
number of electron 184.0000122 magnetization
augmentation part 6.1583175 magnetization
Broyden mixing:
rms(total) = 0.41815E-01 rms(broyden)= 0.41650E-01
rms(prec ) = 0.47985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2617
3.0158 2.6350 1.2391 1.2391 0.9772 0.9772 0.8391 0.8391 0.4276 0.4276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13972.32723588
-Hartree energ DENC = -20301.19346011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24866064
PAW double counting = 18978.06321358 -18833.64738029
entropy T*S EENTRO = 0.03928063
eigenvalues EBANDS = -2161.18432156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10506564 eV
energy without entropy = -383.14434626 energy(sigma->0) = -383.11815918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.8235572E-02 (-0.5614342E-03)
number of electron 184.0000122 magnetization
augmentation part 6.1575113 magnetization
Broyden mixing:
rms(total) = 0.28632E-01 rms(broyden)= 0.28499E-01
rms(prec ) = 0.33023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2568
3.5120 2.5061 1.2896 1.2896 0.9601 0.9420 0.9420 0.7644 0.7644 0.4273
0.4273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13972.32723588
-Hartree energ DENC = -20308.50648840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30098043
PAW double counting = 18957.33909838 -18812.91752124
entropy T*S EENTRO = 0.03751176
eigenvalues EBANDS = -2153.93582360
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11330121 eV
energy without entropy = -383.15081297 energy(sigma->0) = -383.12580513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5241695E-02 (-0.1873850E-02)
number of electron 184.0000122 magnetization
augmentation part 6.1569730 magnetization
Broyden mixing:
rms(total) = 0.33510E-01 rms(broyden)= 0.33371E-01
rms(prec ) = 0.37896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
3.8970 2.4452 1.7874 1.1019 1.1019 1.0257 1.0257 0.6952 0.6952 0.6697
0.4294 0.4294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13972.32723588
-Hartree energ DENC = -20313.72621333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34824809
PAW double counting = 18952.81848754 -18808.39267778
entropy T*S EENTRO = 0.03747649
eigenvalues EBANDS = -2148.77280538
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11854290 eV
energy without entropy = -383.15601939 energy(sigma->0) = -383.13103507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7101262E-02 (-0.1270774E-02)
number of electron 184.0000122 magnetization
augmentation part 6.1576476 magnetization
Broyden mixing:
rms(total) = 0.15855E-01 rms(broyden)= 0.15671E-01
rms(prec ) = 0.18026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3578
4.7230 2.3951 2.3951 1.0729 1.0729 1.0720 1.0720 0.9552 0.8286 0.6031
0.6031 0.4292 0.4292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13972.32723588
-Hartree energ DENC = -20318.98857172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38552647
PAW double counting = 18949.79525716 -18805.36914182
entropy T*S EENTRO = 0.03782367
eigenvalues EBANDS = -2143.55547939
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12564417 eV
energy without entropy = -383.16346783 energy(sigma->0) = -383.13825205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8261956E-02 (-0.1360189E-03)
number of electron 184.0000122 magnetization
augmentation part 6.1570726 magnetization
Broyden mixing:
rms(total) = 0.40656E-02 rms(broyden)= 0.40222E-02
rms(prec ) = 0.56325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4510
5.7335 2.7316 2.4510 1.3531 1.0486 1.0486 1.1107 1.1107 0.8283 0.8283
0.6054 0.6054 0.4293 0.4293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13972.32723588
-Hartree energ DENC = -20323.46700913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40301058
PAW double counting = 18945.79350011 -18801.36643889
entropy T*S EENTRO = 0.03725961
eigenvalues EBANDS = -2139.10316988
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13390612 eV
energy without entropy = -383.17116573 energy(sigma->0) = -383.14632599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8228897E-02 (-0.7714157E-04)
number of electron 184.0000122 magnetization
augmentation part 6.1574957 magnetization
Broyden mixing:
rms(total) = 0.11622E-01 rms(broyden)= 0.11601E-01
rms(prec ) = 0.13012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4780
6.3225 2.9172 2.4656 1.4801 1.1465 1.1465 1.0420 1.0420 0.8973 0.8973
0.7320 0.6110 0.6110 0.4291 0.4291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13972.32723588
-Hartree energ DENC = -20325.79933834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39969177
PAW double counting = 18948.49699862 -18804.06883396
entropy T*S EENTRO = 0.03755211
eigenvalues EBANDS = -2136.77714668
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14213502 eV
energy without entropy = -383.17968713 energy(sigma->0) = -383.15465239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4291019E-02 (-0.2725163E-04)
number of electron 184.0000122 magnetization
augmentation part 6.1571486 magnetization
Broyden mixing:
rms(total) = 0.36616E-02 rms(broyden)= 0.35902E-02
rms(prec ) = 0.42122E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5774
7.0781 3.5438 2.4227 2.0812 1.0693 1.0693 1.1674 1.1674 0.9790 0.9790
0.7969 0.7969 0.6143 0.6143 0.4291 0.4291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13972.32723588
-Hartree energ DENC = -20326.53360693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39489146
PAW double counting = 18952.93397613 -18808.50556451
entropy T*S EENTRO = 0.03722246
eigenvalues EBANDS = -2136.04228611
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14642604 eV
energy without entropy = -383.18364849 energy(sigma->0) = -383.15883352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5484933E-02 (-0.4087285E-04)
number of electron 184.0000122 magnetization
augmentation part 6.1570009 magnetization
Broyden mixing:
rms(total) = 0.20568E-02 rms(broyden)= 0.20488E-02
rms(prec ) = 0.23832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5829
7.3724 3.7123 2.3890 2.3890 1.1972 1.1972 1.0702 1.0702 0.9955 0.9955
0.4291 0.4291 0.6141 0.6141 0.9372 0.7485 0.7485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13972.32723588
-Hartree energ DENC = -20327.16299828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38555143
PAW double counting = 18959.41595789 -18814.98732516
entropy T*S EENTRO = 0.03724478
eigenvalues EBANDS = -2135.40928310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15191097 eV
energy without entropy = -383.18915575 energy(sigma->0) = -383.16432590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1289947E-02 (-0.5626261E-05)
number of electron 184.0000122 magnetization
augmentation part 6.1569742 magnetization
Broyden mixing:
rms(total) = 0.17542E-02 rms(broyden)= 0.17517E-02
rms(prec ) = 0.20049E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5944
7.5899 3.8465 2.4562 2.4562 1.1041 1.1041 1.2271 1.2271 1.0972 1.0972
1.0877 0.7944 0.7944 0.6134 0.6134 0.7319 0.4291 0.4291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13972.32723588
-Hartree energ DENC = -20327.28726628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38341639
PAW double counting = 18959.31087149 -18814.88172989
entropy T*S EENTRO = 0.03726138
eigenvalues EBANDS = -2135.28469549
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15320092 eV
energy without entropy = -383.19046229 energy(sigma->0) = -383.16562138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1147980E-02 (-0.3980749E-05)
number of electron 184.0000122 magnetization
augmentation part 6.1570021 magnetization
Broyden mixing:
rms(total) = 0.87635E-03 rms(broyden)= 0.86881E-03
rms(prec ) = 0.10428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6890
7.9726 4.7560 2.6664 2.6664 1.9695 1.2290 1.2290 1.0680 1.0680 1.0332
1.0332 0.4291 0.4291 0.6132 0.6132 0.8405 0.8405 0.8529 0.7808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13972.32723588
-Hartree energ DENC = -20327.37282669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38133263
PAW double counting = 18957.85115604 -18813.42197577
entropy T*S EENTRO = 0.03729624
eigenvalues EBANDS = -2135.19827281
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15434890 eV
energy without entropy = -383.19164514 energy(sigma->0) = -383.16678098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.8356873E-03 (-0.4059646E-05)
number of electron 184.0000122 magnetization
augmentation part 6.1569492 magnetization
Broyden mixing:
rms(total) = 0.76311E-03 rms(broyden)= 0.76249E-03
rms(prec ) = 0.85957E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7027
8.2864 5.0109 2.8320 2.6335 2.0281 1.0941 1.0941 1.1845 1.1845 0.4291
0.4291 0.6134 0.6134 1.1072 1.1072 0.9961 0.9961 0.8397 0.8397 0.7349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13972.32723588
-Hartree energ DENC = -20327.47154228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38123026
PAW double counting = 18957.43924430 -18813.01038916
entropy T*S EENTRO = 0.03729236
eigenvalues EBANDS = -2135.09996154
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15518459 eV
energy without entropy = -383.19247695 energy(sigma->0) = -383.16761537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1840604E-03 (-0.5092938E-06)
number of electron 184.0000122 magnetization
augmentation part 6.1569487 magnetization
Broyden mixing:
rms(total) = 0.35967E-03 rms(broyden)= 0.35824E-03
rms(prec ) = 0.42261E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7314
8.4431 5.4750 2.9280 2.5791 1.9797 1.4612 1.4612 1.0761 1.0761 1.1970
1.1970 1.0379 1.0379 0.4291 0.4291 0.6134 0.6134 0.9476 0.8197 0.8197
0.7375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13972.32723588
-Hartree energ DENC = -20327.49323847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38096822
PAW double counting = 18957.26585810 -18812.83699919
entropy T*S EENTRO = 0.03727828
eigenvalues EBANDS = -2135.07817707
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15536865 eV
energy without entropy = -383.19264693 energy(sigma->0) = -383.16779474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1254277E-03 (-0.4693156E-06)
number of electron 184.0000122 magnetization
augmentation part 6.1569542 magnetization
Broyden mixing:
rms(total) = 0.42674E-03 rms(broyden)= 0.42428E-03
rms(prec ) = 0.47328E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7076
8.4784 5.5161 2.9865 2.6051 2.1059 1.4541 1.4541 1.0988 1.0988 1.2011
1.2011 1.0482 1.0482 0.4291 0.4291 0.6134 0.6134 0.9995 0.8190 0.8190
0.7612 0.7873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13972.32723588
-Hartree energ DENC = -20327.50008666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38064289
PAW double counting = 18957.28225814 -18812.85338717
entropy T*S EENTRO = 0.03726861
eigenvalues EBANDS = -2135.07113137
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15549407 eV
energy without entropy = -383.19276269 energy(sigma->0) = -383.16791694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4563335E-04 (-0.1311177E-06)
number of electron 184.0000122 magnetization
augmentation part 6.1569594 magnetization
Broyden mixing:
rms(total) = 0.33112E-03 rms(broyden)= 0.33105E-03
rms(prec ) = 0.36834E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7480
8.5232 5.7006 3.0538 2.5922 1.9677 1.9677 1.7398 1.7398 1.0890 1.0890
0.4291 0.4291 0.6134 0.6134 1.1694 1.1694 1.0408 1.0408 0.8334 0.8334
0.9150 0.9150 0.7381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13972.32723588
-Hartree energ DENC = -20327.50807162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38069163
PAW double counting = 18957.13754105 -18812.70865824
entropy T*S EENTRO = 0.03727104
eigenvalues EBANDS = -2135.06325504
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15553971 eV
energy without entropy = -383.19281075 energy(sigma->0) = -383.16796339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6408388E-04 (-0.3015020E-06)
number of electron 184.0000122 magnetization
augmentation part 6.1569471 magnetization
Broyden mixing:
rms(total) = 0.20412E-03 rms(broyden)= 0.20366E-03
rms(prec ) = 0.21911E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7653
8.5950 6.1797 3.6863 2.6229 2.2527 2.2527 1.4140 1.4140 1.1128 1.1128
1.2344 1.2344 0.4291 0.4291 0.6134 0.6134 1.0396 1.0396 0.9649 0.8708
0.8708 0.8230 0.8230 0.7376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13972.32723588
-Hartree energ DENC = -20327.52294723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38079114
PAW double counting = 18957.10746552 -18812.67859666
entropy T*S EENTRO = 0.03727509
eigenvalues EBANDS = -2135.04853313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15560379 eV
energy without entropy = -383.19287888 energy(sigma->0) = -383.16802882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1785177E-04 (-0.1010695E-06)
number of electron 184.0000122 magnetization
augmentation part 6.1569486 magnetization
Broyden mixing:
rms(total) = 0.17964E-03 rms(broyden)= 0.17885E-03
rms(prec ) = 0.19579E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7595
8.6980 6.3493 3.9368 2.5873 2.5873 1.9204 1.4107 1.4107 1.0849 1.0849
1.2178 1.2178 1.1532 1.1532 0.4291 0.4291 0.6134 0.6134 0.9858 0.9858
0.9926 0.8165 0.8165 0.7274 0.7648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13972.32723588
-Hartree energ DENC = -20327.52917265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38081522
PAW double counting = 18957.11241355 -18812.68353287
entropy T*S EENTRO = 0.03727958
eigenvalues EBANDS = -2135.04236596
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15562164 eV
energy without entropy = -383.19290122 energy(sigma->0) = -383.16804817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6540364E-05 (-0.7610027E-07)
number of electron 184.0000122 magnetization
augmentation part 6.1569486 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13972.32723588
-Hartree energ DENC = -20327.53272823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38085482
PAW double counting = 18957.14984770 -18812.72096500
entropy T*S EENTRO = 0.03728053
eigenvalues EBANDS = -2135.03885947
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15562818 eV
energy without entropy = -383.19290871 energy(sigma->0) = -383.16805503
--------------------------------------------------------------------------------------------------------
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 -57.5482 2 -57.3018 3 -57.9509 4 -57.6761 5 -57.6357
6 -58.0394 7 -93.0065 8 -93.4713 9 -92.9640 10 -92.6996
11 -92.6919 12 -93.2530 13 -93.6045 14 -93.2685 15 -92.8824
16 -93.1105 17 -79.2895 18 -79.6387 19 -80.3848 20 -80.2367
21 -79.5405 22 -79.9473 23 -80.4878 24 -80.2764 25 -71.8818
26 -72.1015 27 -72.1978 28 -72.2150 29 -72.1432 30 -72.5100
31 -41.7038 32 -41.6123 33 -43.3970 34 -41.1181 35 -41.0668
36 -41.1808 37 -41.7379 38 -41.7641 39 -41.6905 40 -44.6344
41 -44.6356 42 -39.7682 43 -39.8324 44 -39.6829 45 -39.8296
46 -39.5451 47 -39.7869 48 -42.8694 49 -42.7352 50 -42.7686
51 -43.0332 52 -41.8243 53 -41.7260 54 -43.5365 55 -41.4387
56 -41.3963 57 -41.4881 58 -41.8020 59 -41.8432 60 -41.7881
61 -44.7464 62 -44.8641 63 -39.8684 64 -39.8932 65 -39.8529
66 -39.7064 67 -40.0576 68 -39.9973 69 -43.2239 70 -43.6155
71 -43.2460 72 -42.9549
E-fermi : -5.1234 XC(G=0): -1.0388 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0441 2.00000
2 -24.9546 2.00000
3 -24.5137 2.00000
4 -24.4181 2.00000
5 -24.2285 2.00000
6 -23.9628 2.00000
7 -23.7147 2.00000
8 -23.4445 2.00000
9 -20.7122 2.00000
10 -20.4690 2.00000
11 -20.4433 2.00000
12 -20.2471 2.00000
13 -19.8723 2.00000
14 -19.4634 2.00000
15 -17.3144 2.00000
16 -17.1931 2.00000
17 -16.8408 2.00000
18 -16.6636 2.00000
19 -16.4586 2.00000
20 -16.2172 2.00000
21 -13.7860 2.00000
22 -13.5450 2.00000
23 -13.4312 2.00000
24 -13.2093 2.00000
25 -12.8965 2.00000
26 -12.7515 2.00000
27 -12.5754 2.00000
28 -12.4642 2.00000
29 -12.3761 2.00000
30 -12.1466 2.00000
31 -11.8235 2.00000
32 -11.7263 2.00000
33 -11.6077 2.00000
34 -11.4982 2.00000
35 -11.1855 2.00000
36 -11.1116 2.00000
37 -10.6422 2.00000
38 -10.4885 2.00000
39 -10.2530 2.00000
40 -10.1717 2.00000
41 -10.0142 2.00000
42 -9.9113 2.00000
43 -9.8739 2.00000
44 -9.8224 2.00000
45 -9.7694 2.00000
46 -9.6414 2.00000
47 -9.5159 2.00000
48 -9.5067 2.00000
49 -9.4470 2.00000
50 -9.3785 2.00000
51 -9.3345 2.00000
52 -9.1780 2.00000
53 -9.1250 2.00000
54 -9.0813 2.00000
55 -8.9874 2.00000
56 -8.8673 2.00000
57 -8.8140 2.00000
58 -8.7175 2.00000
59 -8.6822 2.00000
60 -8.5459 2.00000
61 -8.5208 2.00000
62 -8.4570 2.00000
63 -8.3133 2.00000
64 -8.1884 2.00000
65 -8.1241 2.00000
66 -8.0625 2.00000
67 -7.9963 2.00000
68 -7.8697 2.00000
69 -7.8257 2.00000
70 -7.7818 2.00000
71 -7.6631 2.00000
72 -7.4609 2.00000
73 -7.4348 2.00000
74 -7.3078 2.00000
75 -7.2785 2.00000
76 -7.0964 2.00000
77 -7.0420 2.00000
78 -6.9163 2.00000
79 -6.9125 2.00000
80 -6.8138 2.00000
81 -6.7793 2.00000
82 -6.7365 2.00000
83 -6.6914 2.00000
84 -6.5034 2.00000
85 -6.2434 2.00000
86 -6.1414 2.00000
87 -5.9008 2.00000
88 -5.8282 2.00001
89 -5.6484 2.00130
90 -5.3378 2.06211
91 -5.2924 2.00139
92 -5.2680 1.93519
93 -0.8333 -0.00000
94 -0.7537 -0.00000
95 -0.4332 -0.00000
96 -0.3464 -0.00000
97 -0.2041 -0.00000
98 -0.1231 -0.00000
99 -0.0543 -0.00000
100 -0.0324 -0.00000
101 0.1715 -0.00000
102 0.2181 0.00000
103 0.2765 0.00000
104 0.3439 0.00000
105 0.3650 0.00000
106 0.3877 0.00000
107 0.4476 0.00000
108 0.4995 0.00000
109 0.5409 0.00000
110 0.5858 0.00000
111 0.6329 0.00000
112 0.6401 0.00000
113 0.6676 0.00000
114 0.7080 0.00000
115 0.7469 0.00000
116 0.7585 0.00000
117 0.7921 0.00000
118 0.8148 0.00000
119 0.8227 0.00000
120 0.8412 0.00000
121 0.8923 0.00000
122 0.9162 0.00000
123 0.9296 0.00000
124 1.0352 0.00000
125 1.0447 0.00000
126 1.0630 0.00000
127 1.0730 0.00000
128 1.1085 0.00000
129 1.1416 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
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.011 0.003
13.534 17.996 0.002 0.004 -0.001 -0.005 -0.014 0.003
0.001 0.002 -4.314 0.002 -0.003 8.442 -0.003 0.006
0.003 0.004 0.002 -4.311 0.001 -0.003 8.436 -0.001
-0.001 -0.001 -0.003 0.001 -4.308 0.006 -0.001 8.431
-0.004 -0.005 8.442 -0.003 0.006 -18.654 0.006 -0.011
-0.011 -0.014 -0.003 8.436 -0.001 0.006 -18.643 0.003
0.003 0.003 0.006 -0.001 8.431 -0.011 0.003 -18.632
total augmentation occupancy for first ion, spin component: 1
7.298 -3.099 0.087 0.201 -0.024 0.013 0.032 -0.004
-3.099 1.344 -0.066 -0.161 0.022 -0.007 -0.018 0.002
0.087 -0.066 1.596 -0.001 -0.005 0.138 -0.004 0.006
0.201 -0.161 -0.001 1.592 0.002 -0.004 0.131 -0.001
-0.024 0.022 -0.005 0.002 1.605 0.006 -0.001 0.126
0.013 -0.007 0.138 -0.004 0.006 0.012 -0.001 0.001
0.032 -0.018 -0.004 0.131 -0.001 -0.001 0.011 -0.000
-0.004 0.002 0.006 -0.001 0.126 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5007.99123 3730.94762 5233.37589 601.76092 -421.16395 1338.15579
Hartree 7012.22975 5838.93843 7476.36314 513.28560 -361.14297 1313.50512
E(xc) -724.10288 -724.27427 -724.10260 0.32410 -0.32055 -0.06991
Local -14013.30413-11554.13106-14678.58283 -1109.64300 762.08628 -2656.20321
n-local -66.52304 -62.84649 -65.36312 -1.31578 0.42120 -3.55610
augment 11.07929 10.11508 10.09922 -0.22498 1.40979 0.15164
Kinetic 2750.01554 2740.09328 2724.01481 -5.51218 19.84613 6.92493
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.8515081 -8.3946681 -11.4327493 -1.3253206 1.1359372 -1.0917499
in kB -1.7537625 -1.4944163 -2.0352546 -0.2359332 0.2022192 -0.1943530
external PRESSURE = -1.7611445 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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-.382E+02 -.886E+02 -.743E+02 0.387E+02 0.951E+02 0.810E+02 -.473E+00 -.605E+01 -.618E+01 -.291E-04 -.378E-04 -.142E-05
-.454E+02 0.146E+02 0.511E+02 0.460E+02 -.148E+02 -.537E+02 -.651E+00 0.146E+00 0.289E+01 0.178E-04 0.523E-04 -.136E-03
-.707E+02 0.255E+02 -.191E+02 0.731E+02 -.263E+02 0.207E+02 -.243E+01 0.818E+00 -.171E+01 0.210E-03 0.308E-04 -.228E-03
0.385E+02 0.419E+02 -.390E+00 -.411E+02 -.431E+02 0.136E+01 0.267E+01 0.121E+01 -.937E+00 -.177E-03 0.877E-07 -.108E-03
0.772E+01 0.155E+00 0.513E+02 -.822E+01 0.149E+01 -.535E+02 0.594E+00 -.175E+01 0.239E+01 -.131E-03 0.728E-04 -.924E-04
0.382E+02 -.222E+01 -.285E+02 -.405E+02 0.420E+01 0.288E+02 0.235E+01 -.198E+01 -.469E+00 -.491E-03 0.170E-03 -.230E-03
0.172E+02 0.564E+02 -.258E+02 -.182E+02 -.591E+02 0.262E+02 0.941E+00 0.284E+01 -.568E+00 -.294E-03 -.262E-03 -.195E-03
-.202E+02 -.607E+02 -.569E+02 0.211E+02 0.696E+02 0.594E+02 -.566E+00 -.769E+01 -.199E+01 0.753E-04 0.114E-02 0.264E-03
-.754E+02 0.614E+02 -.497E+02 0.843E+02 -.683E+02 0.528E+02 -.651E+01 0.532E+01 -.230E+01 0.868E-03 -.660E-03 0.256E-03
-.710E+02 0.112E+02 0.637E+02 0.766E+02 -.958E+01 -.686E+02 -.538E+01 -.157E+01 0.469E+01 -.133E-04 0.135E-04 -.376E-04
-.333E+02 0.818E+02 -.311E+02 0.348E+02 -.860E+02 0.343E+02 -.177E+01 0.498E+01 -.390E+01 -.307E-04 -.117E-04 -.574E-04
-----------------------------------------------------------------------------------------------
0.388E+02 -.638E+02 -.400E+02 -.533E-12 -.114E-12 -.121E-12 -.388E+02 0.638E+02 0.400E+02 -.208E-02 0.476E-02 -.107E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15582 10.59551 4.63467 0.176221 -0.113440 0.021958
7.70474 7.97189 3.94188 -0.019291 -0.170869 0.035205
3.79446 9.14611 3.17402 -0.001482 0.038288 0.005700
19.66563 12.75690 7.52808 0.099679 0.078625 0.047499
16.78511 11.58703 7.64291 -0.058943 -0.001367 -0.087738
18.14767 15.50631 7.54989 -0.029764 -0.044382 -0.076290
7.76632 9.83328 4.03893 0.239612 -0.131542 -0.298725
4.74465 10.73914 3.43372 0.096029 -0.101811 0.103078
10.53416 10.83887 5.18072 -0.118704 -0.463816 -0.041375
13.18133 9.49530 5.13826 0.035021 0.259598 0.293273
10.98216 8.48799 7.04551 -0.242099 -0.025656 -0.194320
18.47602 11.46967 6.85614 0.031015 0.252902 -0.114439
19.56755 14.48671 6.86220 0.067905 0.252833 -0.067194
19.39365 8.42577 6.79214 0.484627 0.024136 -0.369517
17.46961 6.38924 5.71045 -0.965562 0.512976 -0.555838
17.25857 7.27476 8.57516 1.205207 0.103037 1.924063
8.12772 10.41814 2.53189 0.109844 0.086451 0.031487
9.00264 10.23350 5.06495 -0.199561 0.105616 0.038503
5.45622 11.23141 2.00592 -0.201761 0.339851 -0.336443
3.70280 11.95452 3.88992 -0.279059 0.015216 0.041817
18.31471 11.65299 5.21314 0.075328 0.040512 0.095298
19.11427 9.99079 7.19311 -0.157121 -0.069249 0.044989
19.44891 14.25691 5.20320 0.014184 0.190993 -0.064635
20.98407 15.35315 7.06607 -0.076678 -0.540348 -0.433821
11.58143 9.58694 5.80289 -0.143362 -0.169762 0.162758
10.05701 9.19928 8.31900 0.498960 0.256019 0.302920
13.84190 11.08454 5.22446 0.474569 0.208736 -0.689299
18.04668 7.36630 7.02868 -0.051713 0.081980 0.122505
18.40808 7.69550 9.91117 -3.813392 0.055760 -2.498692
18.42190 5.12369 5.08562 0.606237 -1.258351 0.748895
5.81325 10.01926 5.50801 -0.039517 0.058995 0.148759
6.41579 11.61095 4.97989 -0.112447 0.026020 0.059137
7.41152 10.89769 2.06997 -0.058258 -0.071950 0.080493
7.54237 7.47403 4.90633 -0.060273 0.062167 0.150773
8.65073 7.57070 3.54826 0.029401 0.091289 -0.077436
6.90349 7.64756 3.26249 -0.033965 -0.019228 -0.063132
3.01106 9.29462 2.41134 0.031262 -0.068493 0.060537
3.31435 8.80178 4.10498 0.006701 -0.015965 -0.064278
4.46566 8.34581 2.82127 -0.068035 0.042134 0.024874
4.89456 11.73287 1.38244 0.204762 -0.181923 0.198403
2.84114 11.69419 4.25990 0.170484 0.065714 -0.089038
11.02426 11.24302 3.85573 0.131062 0.121298 -0.321990
10.48795 11.99533 6.08748 -0.051952 0.286437 0.259899
13.89918 8.45787 5.92279 0.094570 -0.171675 0.085412
13.24418 9.14141 3.70694 -0.040651 -0.080338 -0.304324
10.04825 7.50778 6.41980 0.014263 -0.045384 -0.008512
12.16454 7.78368 7.61255 0.020857 0.069662 0.063163
9.12187 9.53350 8.12257 -0.269490 -0.000102 -0.137712
10.51053 9.85876 8.96093 -0.072033 -0.224545 -0.152343
14.56665 11.39633 4.56898 -0.252013 -0.219573 0.050380
13.97840 11.57219 6.09391 -0.069344 0.118566 0.559292
19.55395 12.77631 8.62328 0.016209 0.037701 0.099399
20.69949 12.42374 7.33110 -0.005439 -0.087593 -0.025010
18.74237 12.46293 4.85285 -0.106315 -0.127608 0.126357
16.73558 11.43137 8.73208 0.154379 -0.035118 -0.083657
16.17555 10.81120 7.15883 -0.191529 -0.046587 0.035726
16.31852 12.56098 7.41970 0.035448 -0.041615 -0.007705
18.12514 16.50830 7.08939 0.025082 -0.034848 0.071469
18.20421 15.62468 8.64616 0.047226 0.003949 -0.108973
17.18244 15.02846 7.32509 -0.023614 -0.022422 0.009511
19.70286 15.00122 4.62628 -0.061614 -0.173461 0.164143
21.00894 16.01609 7.75658 0.007560 0.416982 0.440182
19.72166 8.32037 5.31729 -0.018191 0.009618 0.291690
20.57460 8.02104 7.61408 -0.077366 -0.022932 -0.072113
16.18634 5.80155 6.20712 0.092041 -0.035034 0.036222
17.19555 7.26850 4.51906 0.098183 -0.101598 0.198613
16.13690 8.23796 8.77375 0.006858 0.001840 -0.186969
16.80306 5.86553 8.82521 0.018828 0.182461 -0.152308
18.49310 8.64626 10.15597 0.340092 1.260710 0.489958
19.13250 7.11974 10.15902 2.324199 -1.605902 0.791541
19.17724 5.34685 4.44903 0.182129 0.044890 -0.189083
18.71480 4.34148 5.71396 -0.295496 0.720524 -0.642971
-----------------------------------------------------------------------------------
total drift: -0.022831 -0.025999 -0.002238
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1556281826 eV
energy without entropy= -383.1929087129 energy(sigma->0) = -383.16805503
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.496 0.013 2.182
2 0.673 1.507 0.017 2.197
3 0.671 1.502 0.017 2.190
4 0.672 1.497 0.013 2.183
5 0.672 1.505 0.017 2.194
6 0.671 1.500 0.017 2.188
7 0.666 0.958 0.333 1.956
8 0.673 0.963 0.322 1.958
9 0.679 0.972 0.271 1.922
10 0.680 0.995 0.245 1.921
11 0.679 0.979 0.233 1.891
12 0.665 0.960 0.335 1.960
13 0.672 0.954 0.314 1.940
14 0.673 0.963 0.276 1.912
15 0.680 0.994 0.248 1.921
16 0.677 0.952 0.217 1.846
17 1.242 2.952 0.010 4.204
18 1.235 2.972 0.005 4.211
19 1.243 2.949 0.010 4.202
20 1.245 2.943 0.010 4.198
21 1.243 2.945 0.010 4.198
22 1.235 2.979 0.005 4.218
23 1.242 2.948 0.010 4.200
24 1.245 2.949 0.011 4.205
25 0.973 2.198 0.006 3.177
26 0.966 2.228 0.014 3.209
27 0.965 2.238 0.014 3.217
28 0.976 2.209 0.006 3.191
29 0.959 2.266 0.015 3.240
30 0.968 2.225 0.014 3.207
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.165
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.152 0.006 0.000 0.158
41 0.154 0.006 0.000 0.160
42 0.154 0.001 0.000 0.155
43 0.155 0.001 0.000 0.156
44 0.153 0.001 0.000 0.154
45 0.153 0.001 0.000 0.154
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.162 0.004 0.000 0.167
49 0.159 0.004 0.000 0.164
50 0.159 0.004 0.000 0.163
51 0.164 0.004 0.000 0.169
52 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.147 0.006 0.000 0.153
55 0.161 0.002 0.000 0.163
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.164
61 0.153 0.006 0.000 0.159
62 0.159 0.006 0.000 0.165
63 0.150 0.001 0.000 0.150
64 0.152 0.001 0.000 0.152
65 0.151 0.001 0.000 0.152
66 0.150 0.001 0.000 0.150
67 0.151 0.001 0.000 0.152
68 0.150 0.001 0.000 0.151
69 0.169 0.005 0.000 0.174
70 0.178 0.005 0.000 0.183
71 0.162 0.004 0.000 0.166
72 0.154 0.004 0.000 0.158
--------------------------------------------------
tot 33.13 55.81 3.03 91.97
total amount of memory used by VASP MPI-rank0 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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): 688.569
User time (sec): 614.701
System time (sec): 73.868
Elapsed time (sec): 689.564
Maximum memory used (kb): 1292192.
Average memory used (kb): N/A
Minor page faults: 389700
Major page faults: 0
Voluntary context switches: 13243