iterations/neb0_image02_iter8_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
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 00:39:17
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.351 0.555 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.364 0.446 0.568- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.455 0.540 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.591 0.328 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.527 0.370 0.464- 55 1.10 57 1.10 56 1.10 12 1.87
6 0.514 0.228 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.332 0.522 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.406 0.597 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.227 0.506 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.171 0.423 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.223 0.357 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.586 0.361 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.575 0.239 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.652 0.481 0.461- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.643 0.590 0.598- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.613 0.616 0.408- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.335 0.582 0.608- 33 0.98 7 1.65
18 0.279 0.500 0.525- 9 1.64 7 1.65
19 0.408 0.642 0.513- 40 0.97 8 1.68
20 0.407 0.648 0.330- 41 0.97 8 1.66
21 0.615 0.312 0.495- 54 0.98 12 1.66
22 0.609 0.436 0.432- 14 1.65 12 1.65
23 0.590 0.200 0.386- 61 0.97 13 1.68
24 0.605 0.202 0.212- 62 0.97 13 1.67
25 0.207 0.427 0.587- 9 1.75 10 1.75 11 1.76
26 0.224 0.369 0.409- 49 1.02 48 1.02 11 1.72
27 0.124 0.471 0.672- 50 1.02 51 1.02 10 1.73
28 0.637 0.562 0.488- 14 1.73 15 1.75 16 1.76
29 0.624 0.597 0.299- 69 1.02 70 1.02 16 1.72
30 0.696 0.610 0.634- 72 1.01 71 1.01 15 1.73
31 0.351 0.515 0.372- 1 1.10
32 0.326 0.592 0.400- 1 1.10
33 0.359 0.614 0.595- 17 0.98
34 0.360 0.405 0.520- 2 1.10
35 0.351 0.428 0.633- 2 1.10
36 0.399 0.457 0.577- 2 1.10
37 0.487 0.567 0.411- 3 1.10
38 0.454 0.509 0.350- 3 1.10
39 0.456 0.505 0.469- 3 1.10
40 0.433 0.671 0.523- 19 0.97
41 0.435 0.657 0.301- 20 0.97
42 0.221 0.551 0.634- 9 1.49
43 0.201 0.532 0.478- 9 1.49
44 0.158 0.351 0.687- 10 1.49
45 0.194 0.447 0.761- 10 1.49
46 0.269 0.335 0.548- 11 1.49
47 0.190 0.304 0.543- 11 1.49
48 0.250 0.393 0.382- 26 1.02
49 0.196 0.380 0.376- 26 1.02
50 0.123 0.519 0.695- 27 1.02
51 0.101 0.465 0.622- 27 1.02
52 0.571 0.359 0.264- 4 1.10
53 0.626 0.333 0.290- 4 1.10
54 0.613 0.265 0.477- 21 0.98
55 0.508 0.403 0.419- 5 1.10
56 0.526 0.391 0.531- 5 1.10
57 0.510 0.321 0.466- 5 1.10
58 0.505 0.175 0.264- 6 1.10
59 0.505 0.252 0.205- 6 1.10
60 0.494 0.251 0.321- 6 1.10
61 0.593 0.152 0.384- 23 0.97
62 0.591 0.197 0.153- 24 0.97
63 0.674 0.452 0.541- 14 1.49
64 0.684 0.481 0.384- 14 1.49
65 0.616 0.652 0.605- 15 1.49
66 0.627 0.537 0.660- 15 1.49
67 0.563 0.615 0.416- 16 1.50
68 0.630 0.685 0.427- 16 1.49
69 0.608 0.558 0.269- 29 1.02
70 0.656 0.600 0.275- 29 1.02
71 0.718 0.572 0.652- 30 1.01
72 0.713 0.649 0.607- 30 1.01
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)
0.351093630 0.555080090 0.421923090
0.363701750 0.446100260 0.568353880
0.455413600 0.539612740 0.411439050
0.590853870 0.327591150 0.309982520
0.526826210 0.369858550 0.463591650
0.514014710 0.227869530 0.268425800
0.332040400 0.522074130 0.532971630
0.406327250 0.597214450 0.417705000
0.226820340 0.505666440 0.555603360
0.171131620 0.422674980 0.678923300
0.222783460 0.356948540 0.523014480
0.586089480 0.361121420 0.426948140
0.574914660 0.238557070 0.292038720
0.652449860 0.481031660 0.460610260
0.643285260 0.589670690 0.597924910
0.613018520 0.615742430 0.408452330
0.335324440 0.582314140 0.608216850
0.279068640 0.500050310 0.525009100
0.407943090 0.641621620 0.512785450
0.406657270 0.648116810 0.329934840
0.614707990 0.312040100 0.495016680
0.608716040 0.436102600 0.431972630
0.590168460 0.199855240 0.386320080
0.604635870 0.201555300 0.212149000
0.207176230 0.426970930 0.587050360
0.223987090 0.369306580 0.409440490
0.123604770 0.470969750 0.671747200
0.636981500 0.562063490 0.487795100
0.624041950 0.596664850 0.299013910
0.696355940 0.609554930 0.634312600
0.350659300 0.514658630 0.371871920
0.326174150 0.592230310 0.399890800
0.359107510 0.614498030 0.595145910
0.360378080 0.405104570 0.519851290
0.351030550 0.428043440 0.632856160
0.399421720 0.457091560 0.576634880
0.487206240 0.567260400 0.410662700
0.453993890 0.509015190 0.350458840
0.456386020 0.505436520 0.468871650
0.433195580 0.670952850 0.523085490
0.435016190 0.656892350 0.301128060
0.221039810 0.551352060 0.633605450
0.201306680 0.532262890 0.477901250
0.158258620 0.350955290 0.687045800
0.194180440 0.446996280 0.760797050
0.268690660 0.335290130 0.548000530
0.189645530 0.303574010 0.543392040
0.250417660 0.393335140 0.381554650
0.195516980 0.380014830 0.375503770
0.123440260 0.518568040 0.695493520
0.100957220 0.465025110 0.621961170
0.571438650 0.359355270 0.264022400
0.626187960 0.332722730 0.290392290
0.613160750 0.264936910 0.477486950
0.507705170 0.402832900 0.419019970
0.525602360 0.391326290 0.531116330
0.510037300 0.320957430 0.465945700
0.504682660 0.174766480 0.263790490
0.504757960 0.252046750 0.205074650
0.493592070 0.250774410 0.321168690
0.592880020 0.151510280 0.384073930
0.591421110 0.197496080 0.153469210
0.674475710 0.452223150 0.541312740
0.684163790 0.480607420 0.383997970
0.615925100 0.651866820 0.604753740
0.627075650 0.536764820 0.659869260
0.563288870 0.614911870 0.416343470
0.630025970 0.684583580 0.426795910
0.607754070 0.557932280 0.268993870
0.655842900 0.600017290 0.274694330
0.717531140 0.572408650 0.652177350
0.713125720 0.648526540 0.607201740
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)
0.35109363 0.55508009 0.42192309
0.36370175 0.44610026 0.56835388
0.45541360 0.53961274 0.41143905
0.59085387 0.32759115 0.30998252
0.52682621 0.36985855 0.46359165
0.51401471 0.22786953 0.26842580
0.33204040 0.52207413 0.53297163
0.40632725 0.59721445 0.41770500
0.22682034 0.50566644 0.55560336
0.17113162 0.42267498 0.67892330
0.22278346 0.35694854 0.52301448
0.58608948 0.36112142 0.42694814
0.57491466 0.23855707 0.29203872
0.65244986 0.48103166 0.46061026
0.64328526 0.58967069 0.59792491
0.61301852 0.61574243 0.40845233
0.33532444 0.58231414 0.60821685
0.27906864 0.50005031 0.52500910
0.40794309 0.64162162 0.51278545
0.40665727 0.64811681 0.32993484
0.61470799 0.31204010 0.49501668
0.60871604 0.43610260 0.43197263
0.59016846 0.19985524 0.38632008
0.60463587 0.20155530 0.21214900
0.20717623 0.42697093 0.58705036
0.22398709 0.36930658 0.40944049
0.12360477 0.47096975 0.67174720
0.63698150 0.56206349 0.48779510
0.62404195 0.59666485 0.29901391
0.69635594 0.60955493 0.63431260
0.35065930 0.51465863 0.37187192
0.32617415 0.59223031 0.39989080
0.35910751 0.61449803 0.59514591
0.36037808 0.40510457 0.51985129
0.35103055 0.42804344 0.63285616
0.39942172 0.45709156 0.57663488
0.48720624 0.56726040 0.41066270
0.45399389 0.50901519 0.35045884
0.45638602 0.50543652 0.46887165
0.43319558 0.67095285 0.52308549
0.43501619 0.65689235 0.30112806
0.22103981 0.55135206 0.63360545
0.20130668 0.53226289 0.47790125
0.15825862 0.35095529 0.68704580
0.19418044 0.44699628 0.76079705
0.26869066 0.33529013 0.54800053
0.18964553 0.30357401 0.54339204
0.25041766 0.39333514 0.38155465
0.19551698 0.38001483 0.37550377
0.12344026 0.51856804 0.69549352
0.10095722 0.46502511 0.62196117
0.57143865 0.35935527 0.26402240
0.62618796 0.33272273 0.29039229
0.61316075 0.26493691 0.47748695
0.50770517 0.40283290 0.41901997
0.52560236 0.39132629 0.53111633
0.51003730 0.32095743 0.46594570
0.50468266 0.17476648 0.26379049
0.50475796 0.25204675 0.20507465
0.49359207 0.25077441 0.32116869
0.59288002 0.15151028 0.38407393
0.59142111 0.19749608 0.15346921
0.67447571 0.45222315 0.54131274
0.68416379 0.48060742 0.38399797
0.61592510 0.65186682 0.60475374
0.62707565 0.53676482 0.65986926
0.56328887 0.61491187 0.41634347
0.63002597 0.68458358 0.42679591
0.60775407 0.55793228 0.26899387
0.65584290 0.60001729 0.27469433
0.71753114 0.57240865 0.65217735
0.71312572 0.64852654 0.60720174
position of ions in cartesian coordinates (Angst):
10.53280890 11.10160180 6.32884635
10.91105250 8.92200520 8.52530820
13.66240800 10.79225480 6.17158575
17.72561610 6.55182300 4.64973780
15.80478630 7.39717100 6.95387475
15.42044130 4.55739060 4.02638700
9.96121200 10.44148260 7.99457445
12.18981750 11.94428900 6.26557500
6.80461020 10.11332880 8.33405040
5.13394860 8.45349960 10.18384950
6.68350380 7.13897080 7.84521720
17.58268440 7.22242840 6.40422210
17.24743980 4.77114140 4.38058080
19.57349580 9.62063320 6.90915390
19.29855780 11.79341380 8.96887365
18.39055560 12.31484860 6.12678495
10.05973320 11.64628280 9.12325275
8.37205920 10.00100620 7.87513650
12.23829270 12.83243240 7.69178175
12.19971810 12.96233620 4.94902260
18.44123970 6.24080200 7.42525020
18.26148120 8.72205200 6.47958945
17.70505380 3.99710480 5.79480120
18.13907610 4.03110600 3.18223500
6.21528690 8.53941860 8.80575540
6.71961270 7.38613160 6.14160735
3.70814310 9.41939500 10.07620800
19.10944500 11.24126980 7.31692650
18.72125850 11.93329700 4.48520865
20.89067820 12.19109860 9.51468900
10.51977900 10.29317260 5.57807880
9.78522450 11.84460620 5.99836200
10.77322530 12.28996060 8.92718865
10.81134240 8.10209140 7.79776935
10.53091650 8.56086880 9.49284240
11.98265160 9.14183120 8.64952320
14.61618720 11.34520800 6.15994050
13.61981670 10.18030380 5.25688260
13.69158060 10.10873040 7.03307475
12.99586740 13.41905700 7.84628235
13.05048570 13.13784700 4.51692090
6.63119430 11.02704120 9.50408175
6.03920040 10.64525780 7.16851875
4.74775860 7.01910580 10.30568700
5.82541320 8.93992560 11.41195575
8.06071980 6.70580260 8.22000795
5.68936590 6.07148020 8.15088060
7.51252980 7.86670280 5.72331975
5.86550940 7.60029660 5.63255655
3.70320780 10.37136080 10.43240280
3.02871660 9.30050220 9.32941755
17.14315950 7.18710540 3.96033600
18.78563880 6.65445460 4.35588435
18.39482250 5.29873820 7.16230425
15.23115510 8.05665800 6.28529955
15.76807080 7.82652580 7.96674495
15.30111900 6.41914860 6.98918550
15.14047980 3.49532960 3.95685735
15.14273880 5.04093500 3.07611975
14.80776210 5.01548820 4.81753035
17.78640060 3.03020560 5.76110895
17.74263330 3.94992160 2.30203815
20.23427130 9.04446300 8.11969110
20.52491370 9.61214840 5.75996955
18.47775300 13.03733640 9.07130610
18.81226950 10.73529640 9.89803890
16.89866610 12.29823740 6.24515205
18.90077910 13.69167160 6.40193865
18.23262210 11.15864560 4.03490805
19.67528700 12.00034580 4.12041495
21.52593420 11.44817300 9.78266025
21.39377160 12.97053080 9.10802610
--------------------------------------------------------------------------------------------------------
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 1508478. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8000. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2405
Maximum index for augmentation-charges 4249 (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 : 306
total energy-change (2. order) : 0.1617895E+04 (-0.4227188E+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 = 14450.89244402
-Hartree energ DENC = -19969.42920970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63702650
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02963442
eigenvalues EBANDS = -933.02580964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1617.89476893 eV
energy without entropy = 1617.92440336 energy(sigma->0) = 1617.90464707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1321048E+04 (-0.1243745E+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 = 14450.89244402
-Hartree energ DENC = -19969.42920970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63702650
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04643962
eigenvalues EBANDS = -2254.14986290
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.84678972 eV
energy without entropy = 296.80035010 energy(sigma->0) = 296.83130984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6548243E+03 (-0.6511036E+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 = 14450.89244402
-Hartree energ DENC = -19969.42920970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63702650
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01953724
eigenvalues EBANDS = -2908.94722753
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.97747730 eV
energy without entropy = -357.99701454 energy(sigma->0) = -357.98398971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7549872E+02 (-0.7518516E+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 = 14450.89244402
-Hartree energ DENC = -19969.42920970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63702650
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03022970
eigenvalues EBANDS = -2984.45663561
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.47619291 eV
energy without entropy = -433.50642261 energy(sigma->0) = -433.48626948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1712202E+01 (-0.1709487E+01)
number of electron 183.9999972 magnetization
augmentation part 8.2936766 magnetization
Broyden mixing:
rms(total) = 0.42655E+01 rms(broyden)= 0.42630E+01
rms(prec ) = 0.44258E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.89244402
-Hartree energ DENC = -19969.42920970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63702650
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03047467
eigenvalues EBANDS = -2986.16908227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.18839460 eV
energy without entropy = -435.21886927 energy(sigma->0) = -435.19855282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606627E+02 (-0.1503547E+02)
number of electron 183.9999976 magnetization
augmentation part 6.3964859 magnetization
Broyden mixing:
rms(total) = 0.20833E+01 rms(broyden)= 0.20825E+01
rms(prec ) = 0.21212E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1495
1.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.89244402
-Hartree energ DENC = -20396.13863208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.98270407
PAW double counting = 10127.44045267 -9981.95656630
entropy T*S EENTRO = 0.03994131
eigenvalues EBANDS = -2533.62417313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.12212384 eV
energy without entropy = -389.16206516 energy(sigma->0) = -389.13543762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3517617E+01 (-0.1243247E+01)
number of electron 183.9999976 magnetization
augmentation part 6.1014527 magnetization
Broyden mixing:
rms(total) = 0.10411E+01 rms(broyden)= 0.10408E+01
rms(prec ) = 0.10661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
1.2887 1.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.89244402
-Hartree energ DENC = -20536.13669522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.20355935
PAW double counting = 15035.50731034 -14890.74277381
entropy T*S EENTRO = 0.03979503
eigenvalues EBANDS = -2397.60985227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60450696 eV
energy without entropy = -385.64430199 energy(sigma->0) = -385.61777197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1441905E+01 (-0.2218680E+00)
number of electron 183.9999974 magnetization
augmentation part 6.1977678 magnetization
Broyden mixing:
rms(total) = 0.42703E+00 rms(broyden)= 0.42697E+00
rms(prec ) = 0.44601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4768
2.2776 1.0764 1.0764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.89244402
-Hartree energ DENC = -20607.26126963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.20798545
PAW double counting = 17257.70196180 -17113.14734919
entropy T*S EENTRO = 0.02030100
eigenvalues EBANDS = -2328.81838110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16260206 eV
energy without entropy = -384.18290305 energy(sigma->0) = -384.16936905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5774144E+00 (-0.7668979E-01)
number of electron 183.9999974 magnetization
augmentation part 6.1671669 magnetization
Broyden mixing:
rms(total) = 0.10238E+00 rms(broyden)= 0.10226E+00
rms(prec ) = 0.12118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3417
2.3080 1.1024 0.9783 0.9783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.89244402
-Hartree energ DENC = -20687.96556605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.42915613
PAW double counting = 18935.78699213 -18791.53532069
entropy T*S EENTRO = 0.03003186
eigenvalues EBANDS = -2251.46463069
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58518769 eV
energy without entropy = -383.61521955 energy(sigma->0) = -383.59519831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5845779E-01 (-0.1055396E-01)
number of electron 183.9999974 magnetization
augmentation part 6.1563685 magnetization
Broyden mixing:
rms(total) = 0.76447E-01 rms(broyden)= 0.76411E-01
rms(prec ) = 0.92335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3137
2.2532 1.3463 1.0437 1.0437 0.8817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.89244402
-Hartree energ DENC = -20705.90617041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.94741616
PAW double counting = 19010.42808006 -18866.14058780
entropy T*S EENTRO = 0.04073308
eigenvalues EBANDS = -2234.03035062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52672990 eV
energy without entropy = -383.56746298 energy(sigma->0) = -383.54030759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1339093E-01 (-0.1769799E-01)
number of electron 183.9999974 magnetization
augmentation part 6.1551203 magnetization
Broyden mixing:
rms(total) = 0.10118E+00 rms(broyden)= 0.10088E+00
rms(prec ) = 0.11838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2144
2.1358 1.7629 1.0644 1.0644 0.6295 0.6295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.89244402
-Hartree energ DENC = -20720.26168412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20900056
PAW double counting = 18993.75763948 -18849.40166627
entropy T*S EENTRO = 0.04072179
eigenvalues EBANDS = -2219.99150002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51333897 eV
energy without entropy = -383.55406076 energy(sigma->0) = -383.52691290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.1751959E-01 (-0.3105161E-01)
number of electron 183.9999974 magnetization
augmentation part 6.1554163 magnetization
Broyden mixing:
rms(total) = 0.50067E-01 rms(broyden)= 0.49575E-01
rms(prec ) = 0.63147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2089
2.1272 2.1272 1.1012 1.1012 0.8035 0.8035 0.3987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.89244402
-Hartree energ DENC = -20728.06693240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35615590
PAW double counting = 18983.38785478 -18839.00458508
entropy T*S EENTRO = 0.03908086
eigenvalues EBANDS = -2212.34154306
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49581937 eV
energy without entropy = -383.53490024 energy(sigma->0) = -383.50884633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.7729559E-02 (-0.3599152E-02)
number of electron 183.9999974 magnetization
augmentation part 6.1536011 magnetization
Broyden mixing:
rms(total) = 0.50066E-01 rms(broyden)= 0.49959E-01
rms(prec ) = 0.60803E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2283
2.5240 2.5240 1.1187 1.1187 0.9801 0.5271 0.5271 0.5070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.89244402
-Hartree energ DENC = -20741.19861639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61516188
PAW double counting = 18988.26284670 -18843.84845878
entropy T*S EENTRO = 0.04162869
eigenvalues EBANDS = -2199.49480153
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48808981 eV
energy without entropy = -383.52971850 energy(sigma->0) = -383.50196604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.8891322E-02 (-0.4593115E-02)
number of electron 183.9999974 magnetization
augmentation part 6.1518847 magnetization
Broyden mixing:
rms(total) = 0.29060E-01 rms(broyden)= 0.28888E-01
rms(prec ) = 0.37328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2321
2.7374 2.6876 1.0998 1.0998 1.0214 1.0214 0.5410 0.5410 0.3390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.89244402
-Hartree energ DENC = -20754.37265230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83989547
PAW double counting = 18974.15416235 -18829.70470614
entropy T*S EENTRO = 0.03913091
eigenvalues EBANDS = -2186.56917840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47919849 eV
energy without entropy = -383.51832941 energy(sigma->0) = -383.49224213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4483028E-02 (-0.1430528E-02)
number of electron 183.9999974 magnetization
augmentation part 6.1494562 magnetization
Broyden mixing:
rms(total) = 0.19147E-01 rms(broyden)= 0.19053E-01
rms(prec ) = 0.25522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2400
3.2420 2.5176 1.1457 1.1457 1.0377 1.0377 0.8826 0.5268 0.5268 0.3374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.89244402
-Hartree energ DENC = -20763.15348053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96019559
PAW double counting = 18956.79228914 -18812.33198587
entropy T*S EENTRO = 0.03805029
eigenvalues EBANDS = -2177.92289976
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48368152 eV
energy without entropy = -383.52173181 energy(sigma->0) = -383.49636495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8936497E-02 (-0.2889983E-03)
number of electron 183.9999974 magnetization
augmentation part 6.1491578 magnetization
Broyden mixing:
rms(total) = 0.10955E-01 rms(broyden)= 0.10945E-01
rms(prec ) = 0.16153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3696
3.9136 2.4582 2.0593 1.0641 1.0641 1.1247 1.1247 0.8475 0.5357 0.5357
0.3382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.89244402
-Hartree energ DENC = -20770.64909560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03589205
PAW double counting = 18942.65408989 -18798.18489881
entropy T*S EENTRO = 0.03844260
eigenvalues EBANDS = -2170.52119777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49261802 eV
energy without entropy = -383.53106061 energy(sigma->0) = -383.50543222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1669326E-01 (-0.3866393E-03)
number of electron 183.9999974 magnetization
augmentation part 6.1482893 magnetization
Broyden mixing:
rms(total) = 0.87486E-02 rms(broyden)= 0.87426E-02
rms(prec ) = 0.11320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4401
4.8941 2.4452 2.4452 1.0361 1.0361 1.0448 1.0448 0.9654 0.9654 0.5332
0.5332 0.3377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.89244402
-Hartree energ DENC = -20780.45700108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11131335
PAW double counting = 18930.02560516 -18785.55385859
entropy T*S EENTRO = 0.03825295
eigenvalues EBANDS = -2160.80777268
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50931128 eV
energy without entropy = -383.54756422 energy(sigma->0) = -383.52206226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.7259761E-02 (-0.1542564E-03)
number of electron 183.9999974 magnetization
augmentation part 6.1486417 magnetization
Broyden mixing:
rms(total) = 0.79715E-02 rms(broyden)= 0.79309E-02
rms(prec ) = 0.93737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4097
5.0674 2.4706 2.4706 1.1204 1.1204 1.1186 1.0095 1.0095 0.7673 0.7673
0.5331 0.5331 0.3377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.89244402
-Hartree energ DENC = -20783.86968074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12607238
PAW double counting = 18925.60341269 -18781.12960172
entropy T*S EENTRO = 0.03902657
eigenvalues EBANDS = -2157.41994984
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51657104 eV
energy without entropy = -383.55559760 energy(sigma->0) = -383.52957989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6922785E-02 (-0.3554273E-04)
number of electron 183.9999974 magnetization
augmentation part 6.1486465 magnetization
Broyden mixing:
rms(total) = 0.53560E-02 rms(broyden)= 0.53556E-02
rms(prec ) = 0.64699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5270
5.7229 2.7213 2.5175 1.7953 1.3651 1.1860 1.0455 1.0455 0.8727 0.8522
0.8522 0.5317 0.5317 0.3377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.89244402
-Hartree energ DENC = -20784.95729383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11971480
PAW double counting = 18930.85005187 -18786.37593455
entropy T*S EENTRO = 0.03885429
eigenvalues EBANDS = -2156.33303601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52349382 eV
energy without entropy = -383.56234811 energy(sigma->0) = -383.53644525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9877915E-02 (-0.8792305E-04)
number of electron 183.9999974 magnetization
augmentation part 6.1486418 magnetization
Broyden mixing:
rms(total) = 0.26711E-02 rms(broyden)= 0.26624E-02
rms(prec ) = 0.32047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5718
6.7430 3.1311 2.3332 2.0837 1.1691 1.1691 1.0582 1.0582 0.8678 0.8678
0.8471 0.8471 0.5318 0.5318 0.3377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.89244402
-Hartree energ DENC = -20786.64146802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10980428
PAW double counting = 18939.18390242 -18794.70868872
entropy T*S EENTRO = 0.03870696
eigenvalues EBANDS = -2154.64977828
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53337174 eV
energy without entropy = -383.57207870 energy(sigma->0) = -383.54627406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.2113239E-02 (-0.1078844E-04)
number of electron 183.9999974 magnetization
augmentation part 6.1484621 magnetization
Broyden mixing:
rms(total) = 0.30104E-02 rms(broyden)= 0.30036E-02
rms(prec ) = 0.34147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5935
7.0659 3.2893 2.1985 2.1985 1.2380 1.2380 1.1541 1.1541 0.9502 0.9502
0.9381 0.9381 0.7807 0.5319 0.5319 0.3377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.89244402
-Hartree energ DENC = -20787.17026541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10814857
PAW double counting = 18938.03404456 -18793.55850737
entropy T*S EENTRO = 0.03857530
eigenvalues EBANDS = -2154.12163024
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53548498 eV
energy without entropy = -383.57406028 energy(sigma->0) = -383.54834341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2502970E-02 (-0.1522034E-04)
number of electron 183.9999974 magnetization
augmentation part 6.1483392 magnetization
Broyden mixing:
rms(total) = 0.11043E-02 rms(broyden)= 0.11012E-02
rms(prec ) = 0.14289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6203
7.3406 3.7504 2.2542 2.2542 1.3250 1.3250 1.1989 1.0981 1.0981 0.9355
0.9355 0.9976 0.8149 0.8149 0.5319 0.5319 0.3377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.89244402
-Hartree energ DENC = -20787.32503610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10303191
PAW double counting = 18936.88231679 -18792.40656201
entropy T*S EENTRO = 0.03868351
eigenvalues EBANDS = -2153.96457167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53798795 eV
energy without entropy = -383.57667146 energy(sigma->0) = -383.55088245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1571764E-02 (-0.6640029E-05)
number of electron 183.9999974 magnetization
augmentation part 6.1482939 magnetization
Broyden mixing:
rms(total) = 0.92907E-03 rms(broyden)= 0.92588E-03
rms(prec ) = 0.11327E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6684
7.7760 4.1428 2.4523 2.4523 1.3927 1.3927 1.1845 1.1845 1.0737 1.0737
1.0472 0.9012 0.9012 0.8279 0.8279 0.5319 0.5319 0.3377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.89244402
-Hartree energ DENC = -20787.45329243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10122844
PAW double counting = 18938.10741799 -18793.63201732
entropy T*S EENTRO = 0.03872897
eigenvalues EBANDS = -2153.83577497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53955971 eV
energy without entropy = -383.57828868 energy(sigma->0) = -383.55246937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.9990186E-03 (-0.4853466E-05)
number of electron 183.9999974 magnetization
augmentation part 6.1483550 magnetization
Broyden mixing:
rms(total) = 0.45248E-03 rms(broyden)= 0.45138E-03
rms(prec ) = 0.57933E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7105
8.2167 4.7997 2.5625 2.5625 1.2483 1.2483 1.3788 1.3788 1.2468 0.9406
0.9406 1.0379 1.0379 0.5319 0.5319 0.8478 0.8478 0.8030 0.3377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.89244402
-Hartree energ DENC = -20787.50645992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09960166
PAW double counting = 18937.90600393 -18793.43029763
entropy T*S EENTRO = 0.03868590
eigenvalues EBANDS = -2153.78224228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54055873 eV
energy without entropy = -383.57924463 energy(sigma->0) = -383.55345403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3949729E-03 (-0.1202784E-05)
number of electron 183.9999974 magnetization
augmentation part 6.1483307 magnetization
Broyden mixing:
rms(total) = 0.32933E-03 rms(broyden)= 0.32885E-03
rms(prec ) = 0.41719E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7476
8.4919 5.0314 2.7845 2.6042 1.8597 1.3184 1.3184 1.1645 1.1645 1.2415
1.0172 1.0172 0.9360 0.9360 0.5319 0.5319 0.9520 0.8563 0.8563 0.3377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.89244402
-Hartree energ DENC = -20787.53421078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09931820
PAW double counting = 18937.95495462 -18793.47937257
entropy T*S EENTRO = 0.03867689
eigenvalues EBANDS = -2153.75446969
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54095370 eV
energy without entropy = -383.57963059 energy(sigma->0) = -383.55384600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2550789E-03 (-0.1103653E-05)
number of electron 183.9999974 magnetization
augmentation part 6.1483108 magnetization
Broyden mixing:
rms(total) = 0.29492E-03 rms(broyden)= 0.29453E-03
rms(prec ) = 0.35004E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7599
8.5865 5.3716 2.9257 2.5216 1.8580 1.8580 1.2452 1.2452 1.1719 1.1719
0.3377 0.5319 0.5319 0.9998 0.9998 0.9572 0.9572 0.9761 0.9761 0.8669
0.8669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.89244402
-Hartree energ DENC = -20787.55189090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09940911
PAW double counting = 18937.35139582 -18792.87586760
entropy T*S EENTRO = 0.03867347
eigenvalues EBANDS = -2153.73707829
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54120878 eV
energy without entropy = -383.57988225 energy(sigma->0) = -383.55409994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9485525E-04 (-0.3481959E-06)
number of electron 183.9999974 magnetization
augmentation part 6.1483142 magnetization
Broyden mixing:
rms(total) = 0.25762E-03 rms(broyden)= 0.25581E-03
rms(prec ) = 0.29741E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7754
8.6722 5.5510 3.2264 2.5318 2.2761 1.2563 1.2563 1.3700 1.3700 1.2858
1.2858 0.3377 0.5319 0.5319 1.0925 1.0925 0.9295 0.9295 1.0110 0.8354
0.8354 0.8497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.89244402
-Hartree energ DENC = -20787.55540941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09944386
PAW double counting = 18937.32427429 -18792.84880688
entropy T*S EENTRO = 0.03870280
eigenvalues EBANDS = -2153.73365792
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54130364 eV
energy without entropy = -383.58000643 energy(sigma->0) = -383.55420457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5735011E-04 (-0.2584948E-06)
number of electron 183.9999974 magnetization
augmentation part 6.1483189 magnetization
Broyden mixing:
rms(total) = 0.10056E-03 rms(broyden)= 0.10034E-03
rms(prec ) = 0.12313E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8011
8.8333 5.7822 3.6221 2.4836 2.4836 1.5687 1.5687 1.2316 1.2316 1.2904
1.2904 0.3377 0.5319 0.5319 1.1440 0.9517 0.9517 1.0363 1.0363 0.9615
0.8835 0.8359 0.8359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.89244402
-Hartree energ DENC = -20787.56080440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09951705
PAW double counting = 18937.15144397 -18792.67598084
entropy T*S EENTRO = 0.03868900
eigenvalues EBANDS = -2153.72837538
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54136099 eV
energy without entropy = -383.58004999 energy(sigma->0) = -383.55425732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2753716E-04 (-0.1414146E-06)
number of electron 183.9999974 magnetization
augmentation part 6.1483217 magnetization
Broyden mixing:
rms(total) = 0.74086E-04 rms(broyden)= 0.73927E-04
rms(prec ) = 0.86907E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8186
8.8705 6.1526 3.9060 2.5881 2.5881 1.7974 1.3039 1.3039 1.3559 1.3559
1.2865 1.2865 0.3377 0.5319 0.5319 1.0597 1.0597 0.9459 0.9459 0.9627
0.9627 0.8295 0.8295 0.8536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.89244402
-Hartree energ DENC = -20787.56044708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09946730
PAW double counting = 18937.21663515 -18792.74114910
entropy T*S EENTRO = 0.03868618
eigenvalues EBANDS = -2153.72873059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54138852 eV
energy without entropy = -383.58007470 energy(sigma->0) = -383.55428392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1290414E-04 (-0.5863704E-07)
number of electron 183.9999974 magnetization
augmentation part 6.1483226 magnetization
Broyden mixing:
rms(total) = 0.59613E-04 rms(broyden)= 0.59574E-04
rms(prec ) = 0.70976E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8466
8.9631 6.3455 4.3130 2.7288 2.4902 1.8444 1.8444 1.3794 1.3794 1.2505
1.2505 1.2652 1.2652 0.3377 0.5319 0.5319 0.9551 0.9551 1.0264 1.0264
1.0367 0.8372 0.8372 0.8848 0.8848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.89244402
-Hartree energ DENC = -20787.55770174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09940147
PAW double counting = 18937.30994112 -18792.83445236
entropy T*S EENTRO = 0.03868868
eigenvalues EBANDS = -2153.73142821
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54140143 eV
energy without entropy = -383.58009011 energy(sigma->0) = -383.55429765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.9578460E-05 (-0.4494983E-07)
number of electron 183.9999974 magnetization
augmentation part 6.1483226 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.89244402
-Hartree energ DENC = -20787.55633047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09939206
PAW double counting = 18937.35743756 -18792.88194479
entropy T*S EENTRO = 0.03868185
eigenvalues EBANDS = -2153.73279683
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54141101 eV
energy without entropy = -383.58009285 energy(sigma->0) = -383.55430496
--------------------------------------------------------------------------------------------------------
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 -57.6081 2 -57.5272 3 -57.9257 4 -57.7133 5 -57.6344
6 -58.0387 7 -93.1772 8 -93.4816 9 -93.2605 10 -92.9812
11 -92.9349 12 -93.2502 13 -93.6076 14 -93.3014 15 -93.0262
16 -93.1818 17 -79.4824 18 -79.9054 19 -80.4155 20 -80.1720
21 -79.5666 22 -79.9355 23 -80.5189 24 -80.2971 25 -72.1389
26 -72.3266 27 -72.4701 28 -72.1657 29 -72.6878 30 -72.3529
31 -41.7113 32 -41.6338 33 -43.5326 34 -41.3367 35 -41.2836
36 -41.3687 37 -41.7172 38 -41.7412 39 -41.6894 40 -44.7656
41 -44.5902 42 -40.0207 43 -39.9198 44 -39.9837 45 -39.9840
46 -39.8962 47 -39.9695 48 -43.0435 49 -43.0610 50 -43.1684
51 -43.1864 52 -41.8407 53 -41.7439 54 -43.6468 55 -41.4612
56 -41.4014 57 -41.4758 58 -41.8233 59 -41.8738 60 -41.8065
61 -44.8276 62 -44.7366 63 -40.0541 64 -40.0335 65 -40.0936
66 -40.0661 67 -40.1317 68 -40.1538 69 -43.3452 70 -43.2984
71 -43.1218 72 -43.1434
E-fermi : -5.3168 XC(G=0): -1.0426 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0778 2.00000
2 -24.9270 2.00000
3 -24.5159 2.00000
4 -24.4213 2.00000
5 -24.2715 2.00000
6 -24.2048 2.00000
7 -23.7428 2.00000
8 -23.6839 2.00000
9 -20.8457 2.00000
10 -20.6559 2.00000
11 -20.5365 2.00000
12 -20.4741 2.00000
13 -19.8118 2.00000
14 -19.6994 2.00000
15 -17.3361 2.00000
16 -17.2234 2.00000
17 -16.8394 2.00000
18 -16.7387 2.00000
19 -16.4433 2.00000
20 -16.3509 2.00000
21 -13.7565 2.00000
22 -13.7282 2.00000
23 -13.4727 2.00000
24 -13.3342 2.00000
25 -13.0251 2.00000
26 -12.9454 2.00000
27 -12.5490 2.00000
28 -12.4228 2.00000
29 -12.4140 2.00000
30 -12.3201 2.00000
31 -11.8328 2.00000
32 -11.7480 2.00000
33 -11.7181 2.00000
34 -11.5877 2.00000
35 -11.5344 2.00000
36 -11.4533 2.00000
37 -10.7355 2.00000
38 -10.6166 2.00000
39 -10.3297 2.00000
40 -10.2259 2.00000
41 -10.0437 2.00000
42 -9.9875 2.00000
43 -9.8895 2.00000
44 -9.8071 2.00000
45 -9.7996 2.00000
46 -9.7716 2.00000
47 -9.7066 2.00000
48 -9.6294 2.00000
49 -9.5720 2.00000
50 -9.5060 2.00000
51 -9.3712 2.00000
52 -9.3330 2.00000
53 -9.2888 2.00000
54 -9.1792 2.00000
55 -9.1660 2.00000
56 -9.1054 2.00000
57 -8.8465 2.00000
58 -8.7995 2.00000
59 -8.7609 2.00000
60 -8.7154 2.00000
61 -8.6362 2.00000
62 -8.4755 2.00000
63 -8.3256 2.00000
64 -8.2450 2.00000
65 -8.2287 2.00000
66 -8.1403 2.00000
67 -8.0333 2.00000
68 -8.0282 2.00000
69 -7.8629 2.00000
70 -7.7944 2.00000
71 -7.7473 2.00000
72 -7.5440 2.00000
73 -7.4883 2.00000
74 -7.4020 2.00000
75 -7.3264 2.00000
76 -7.2349 2.00000
77 -7.2092 2.00000
78 -7.1301 2.00000
79 -7.0892 2.00000
80 -7.0053 2.00000
81 -6.8850 2.00000
82 -6.8518 2.00000
83 -6.7243 2.00000
84 -6.6777 2.00000
85 -6.2741 2.00000
86 -6.2348 2.00000
87 -6.0552 2.00000
88 -6.0304 2.00001
89 -5.8542 2.00096
90 -5.5470 2.06906
91 -5.5000 2.02822
92 -5.4518 1.90176
93 -0.9446 -0.00000
94 -0.7450 -0.00000
95 -0.5528 -0.00000
96 -0.4544 -0.00000
97 -0.2890 -0.00000
98 -0.2682 -0.00000
99 -0.1190 -0.00000
100 -0.0581 -0.00000
101 0.0247 0.00000
102 0.1896 0.00000
103 0.2136 0.00000
104 0.2403 0.00000
105 0.2899 0.00000
106 0.3452 0.00000
107 0.3983 0.00000
108 0.4319 0.00000
109 0.4637 0.00000
110 0.4730 0.00000
111 0.5266 0.00000
112 0.5839 0.00000
113 0.6058 0.00000
114 0.6569 0.00000
115 0.7091 0.00000
116 0.7154 0.00000
117 0.7424 0.00000
118 0.7720 0.00000
119 0.8083 0.00000
120 0.8301 0.00000
121 0.8453 0.00000
122 0.8755 0.00000
123 0.9166 0.00000
124 0.9234 0.00000
125 0.9932 0.00000
126 1.0123 0.00000
127 1.0637 0.00000
128 1.0699 0.00000
129 1.0907 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
10.181 13.539 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.539 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.001 -0.001 8.448 0.004 -0.005 -18.666 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.263 -3.079 0.016 -0.194 -0.114 0.002 -0.030 -0.017
-3.079 1.331 -0.011 0.156 0.083 -0.001 0.017 0.010
0.016 -0.011 1.593 -0.006 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.006 1.600 -0.007 0.005 0.128 0.002
-0.114 0.083 0.003 -0.007 1.593 -0.006 0.002 0.128
0.002 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.017 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ 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 3019.12203 5442.96571 5988.79237 975.95148 1041.07264 -850.87861
Hartree 5107.28760 7464.60221 8215.65939 744.83479 877.97385 -810.00951
E(xc) -724.01683 -723.56193 -724.04049 0.71977 0.40119 0.01332
Local -10107.75517-14869.52187-16208.82746 -1678.43807 -1906.16906 1673.43279
n-local -63.57741 -63.57562 -66.28330 0.27047 0.60470 1.02467
augment 10.07726 9.30353 11.92130 -2.13360 -0.59865 -0.49570
Kinetic 2734.28163 2716.05354 2758.76411 -41.23808 -13.13448 -13.08627
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.8181420 -10.9716846 -11.2513346 -0.0332358 0.1502065 0.0007040
in kB -2.1038621 -1.9531760 -2.0029592 -0.0059166 0.0267397 0.0001253
external PRESSURE = -2.0199991 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.166E+02 0.296E+02 0.111E+03 -.198E+02 -.305E+02 -.118E+03 0.319E+01 0.819E+00 0.764E+01 -.222E-04 0.459E-05 -.355E-04
-.557E+02 0.217E+02 -.397E+02 0.571E+02 -.229E+02 0.421E+02 -.136E+01 0.125E+01 -.248E+01 -.216E-06 0.637E-04 0.132E-04
-.684E+02 0.228E+01 0.333E+02 0.704E+02 -.230E+01 -.357E+02 -.198E+01 0.233E-01 0.237E+01 -.125E-04 0.446E-04 0.317E-04
0.116E+02 -.505E+02 -.263E+02 -.133E+02 0.531E+02 0.265E+02 0.167E+01 -.255E+01 -.278E+00 0.713E-04 -.471E-04 -.158E-04
0.228E+01 0.147E+02 -.516E+02 -.331E+01 -.169E+02 0.536E+02 0.102E+01 0.219E+01 -.196E+01 0.569E-04 0.570E-04 -.430E-04
0.259E+02 -.315E+02 0.112E+01 -.288E+02 0.315E+02 -.879E+00 0.299E+01 0.217E-01 -.250E+00 0.423E-04 -.861E-05 0.206E-04
-.227E+02 -.636E+02 0.584E+00 0.237E+02 0.665E+02 -.517E-01 -.102E+01 -.285E+01 -.554E+00 0.883E-05 -.579E-04 0.365E-04
0.199E+02 0.340E+02 0.652E+02 -.234E+02 -.392E+02 -.684E+02 0.346E+01 0.534E+01 0.320E+01 0.552E-05 0.246E-04 0.344E-04
-.883E+02 -.238E+02 0.529E+02 0.946E+02 0.244E+02 -.554E+02 -.655E+01 -.545E+00 0.258E+01 -.325E-04 -.472E-05 0.491E-04
-.777E+02 0.423E+02 -.380E+02 0.823E+02 -.478E+02 0.401E+02 -.453E+01 0.531E+01 -.204E+01 -.219E-03 0.217E-03 -.104E-03
-.667E+02 -.729E+02 0.139E+02 0.704E+02 0.787E+02 -.168E+02 -.359E+01 -.566E+01 0.283E+01 -.185E-03 -.245E-03 0.101E-03
-----------------------------------------------------------------------------------------------
-.429E+02 0.223E+02 0.919E+02 0.142E-13 -.568E-13 0.441E-12 0.429E+02 -.223E+02 -.919E+02 0.412E-02 0.193E-02 0.743E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.53281 11.10160 6.32885 0.013736 -0.000201 -0.003187
10.91105 8.92201 8.52531 0.004447 -0.000584 -0.001181
13.66241 10.79225 6.17159 0.014051 0.000233 -0.003228
17.72562 6.55182 4.64974 0.010600 0.016834 -0.002219
15.80479 7.39717 6.95387 0.008637 0.008161 -0.001798
15.42044 4.55739 4.02639 0.005722 0.004631 0.002049
9.96121 10.44148 7.99457 -0.072856 -0.036468 -0.007331
12.18982 11.94429 6.26557 -0.017490 -0.006345 0.007564
6.80461 10.11333 8.33405 -0.086574 -0.012858 0.024485
5.13395 8.45350 10.18385 0.002982 0.004182 -0.023352
6.68350 7.13897 7.84522 -0.018315 0.025896 0.005427
17.58268 7.22243 6.40422 -0.026629 -0.060959 0.017968
17.24744 4.77114 4.38058 -0.003485 -0.032739 -0.002182
19.57350 9.62063 6.90915 0.002980 -0.060701 0.051702
19.29856 11.79341 8.96887 0.234721 0.093609 0.169134
18.39056 12.31485 6.12678 -0.038048 0.031339 0.243169
10.05973 11.64628 9.12325 0.024787 0.025079 0.004404
8.37206 10.00101 7.87514 0.150355 0.013525 -0.020030
12.23829 12.83243 7.69178 0.014462 0.013593 0.005395
12.19972 12.96234 4.94902 0.024055 0.011335 -0.014472
18.44124 6.24080 7.42525 -0.006517 0.027885 -0.005559
18.26148 8.72205 6.47959 0.046191 0.068895 0.002209
17.70505 3.99710 5.79480 -0.001775 0.001985 -0.006035
18.13908 4.03111 3.18223 0.012077 0.018623 0.025582
6.21529 8.53942 8.80576 -0.001760 -0.005556 -0.000853
6.71961 7.38613 6.14161 0.014067 -0.015937 0.004855
3.70814 9.41940 10.07621 0.012227 -0.000999 0.019963
19.10944 11.24127 7.31693 -0.068006 0.011463 -0.185898
18.72126 11.93330 4.48521 0.223127 -0.160855 -0.292025
20.89068 12.19110 9.51469 -0.396981 -0.060590 0.002566
10.51978 10.29317 5.57808 -0.001281 -0.001297 0.002285
9.78522 11.84461 5.99836 -0.008226 0.003402 -0.001597
10.77323 12.28996 8.92719 -0.021060 -0.019595 0.003847
10.81134 8.10209 7.79777 -0.001633 -0.000574 0.002487
10.53092 8.56087 9.49284 -0.000289 -0.002219 0.002041
11.98265 9.14183 8.64952 -0.008018 -0.000999 -0.000590
14.61619 11.34521 6.15994 -0.009996 -0.003029 0.001812
13.61982 10.18030 5.25688 -0.000687 0.003622 0.004566
13.69158 10.10873 7.03307 -0.001407 0.003642 -0.001779
12.99587 13.41906 7.84628 -0.015804 -0.005839 -0.002674
13.05049 13.13785 4.51692 -0.024587 -0.005362 0.009874
6.63119 11.02704 9.50408 0.001238 0.000393 -0.004051
6.03920 10.64526 7.16852 0.000276 0.002851 -0.001892
4.74776 7.01911 10.30569 0.002642 0.001666 0.005021
5.82541 8.93993 11.41196 0.002961 0.007073 0.006215
8.06072 6.70580 8.22001 0.008268 -0.004344 -0.003979
5.68937 6.07148 8.15088 -0.001620 -0.004753 -0.000031
7.51253 7.86670 5.72332 0.000713 0.003386 -0.005026
5.86551 7.60030 5.63256 -0.015100 0.006430 -0.009361
3.70321 10.37136 10.43240 -0.000205 0.000998 -0.003979
3.02872 9.30050 9.32942 -0.006886 0.000362 -0.007120
17.14316 7.18711 3.96034 0.000779 0.001353 0.000478
18.78564 6.65445 4.35588 -0.003001 -0.000148 0.000868
18.39482 5.29874 7.16230 0.000767 -0.021023 -0.005767
15.23116 8.05666 6.28530 0.001068 0.001008 0.000555
15.76807 7.82653 7.96674 -0.000862 -0.000987 -0.002687
15.30112 6.41915 6.98919 -0.002729 -0.002722 -0.002133
15.14048 3.49533 3.95686 0.006573 -0.005464 0.001763
15.14274 5.04093 3.07612 -0.004597 -0.002296 -0.000195
14.80776 5.01549 4.81753 0.001581 -0.004474 0.003303
17.78640 3.03021 5.76111 0.006621 0.009365 -0.005190
17.74263 3.94992 2.30204 -0.008964 -0.000123 -0.022757
20.23427 9.04446 8.11969 -0.008637 0.007691 -0.022626
20.52491 9.61215 5.75997 -0.002244 0.005769 -0.014400
18.47775 13.03734 9.07131 -0.009779 -0.004357 -0.016536
18.81227 10.73530 9.89804 -0.010132 -0.011061 -0.013745
16.89867 12.29824 6.24515 0.006995 0.003914 -0.005106
18.90078 13.69167 6.40194 -0.002565 -0.018053 -0.021360
18.23262 11.15865 4.03491 0.031955 0.103723 0.054518
19.67529 12.00035 4.12041 -0.211167 -0.002285 0.092418
21.52593 11.44817 9.78266 0.115087 -0.107936 0.036018
21.39377 12.97053 9.10803 0.113169 0.139815 -0.070611
-----------------------------------------------------------------------------------
total drift: -0.000025 -0.029528 0.011760
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5414110066 eV
energy without entropy= -383.5800928528 energy(sigma->0) = -383.55430496
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.504 0.017 2.193
3 0.672 1.504 0.017 2.193
4 0.672 1.492 0.013 2.177
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.192
7 0.666 0.958 0.333 1.958
8 0.672 0.959 0.317 1.948
9 0.675 0.966 0.274 1.914
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.667 0.960 0.335 1.962
13 0.672 0.958 0.318 1.948
14 0.674 0.966 0.273 1.913
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.239 1.897
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.218
19 1.243 2.949 0.010 4.201
20 1.246 2.943 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.975 0.005 4.215
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.963 2.232 0.014 3.209
30 0.963 2.239 0.014 3.216
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.159 0.004 0.000 0.163
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.167
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508478. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8000. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 303.902
User time (sec): 299.872
System time (sec): 4.031
Elapsed time (sec): 304.235
Maximum memory used (kb): 2895892.
Average memory used (kb): N/A
Minor page faults: 242387
Major page faults: 0
Voluntary context switches: 3873