iterations/neb0_image03_iter51_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 08:47:50
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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.260 0.398 0.266- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.130 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.498- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.557 0.580 0.503- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.262 0.491 0.272- 18 1.65 17 1.66 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.541 0.349- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.442 0.475 0.348- 45 1.49 44 1.49 27 1.73 25 1.74
11 0.368 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.650 0.725 0.453- 24 1.67 23 1.67 4 1.86 6 1.88
14 0.643 0.421 0.448- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.72 28 1.75
16 0.573 0.365 0.571- 67 1.49 68 1.49 28 1.76 29 1.76
17 0.274 0.523 0.173- 33 0.98 7 1.66
18 0.302 0.512 0.343- 7 1.65 9 1.65
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.261- 41 0.97 8 1.67
21 0.610 0.583 0.342- 54 0.98 12 1.65
22 0.634 0.500 0.475- 14 1.64 12 1.65
23 0.647 0.713 0.343- 61 0.97 13 1.67
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73
27 0.463 0.556 0.352- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.76
29 0.609 0.385 0.659- 70 0.99 69 0.99 16 1.76
30 0.613 0.257 0.338- 71 1.02 72 1.03 15 1.72
31 0.196 0.500 0.373- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.143- 17 0.98
34 0.254 0.374 0.332- 2 1.10
35 0.291 0.379 0.239- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.464 0.165- 3 1.10
38 0.114 0.440 0.278- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.098 0.585 0.286- 20 0.97
42 0.370 0.561 0.259- 9 1.49
43 0.352 0.599 0.410- 9 1.49
44 0.466 0.424 0.401- 10 1.49
45 0.444 0.457 0.251- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.477 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.570 0.309- 27 1.02
51 0.468 0.578 0.412- 27 1.02
52 0.649 0.639 0.571- 4 1.10
53 0.687 0.620 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.557 0.571 0.575- 5 1.10
56 0.536 0.542 0.471- 5 1.10
57 0.542 0.629 0.490- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.781 0.571- 6 1.10
60 0.570 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.536 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.414 0.579- 16 1.49
68 0.556 0.296 0.584- 16 1.49
69 0.615 0.433 0.673- 29 0.99
70 0.635 0.356 0.672- 29 0.99
71 0.637 0.268 0.294- 30 1.02
72 0.622 0.219 0.380- 30 1.03
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)
0.207970420 0.528200600 0.313914060
0.259587670 0.397655680 0.265903050
0.129531170 0.457112090 0.215330840
0.653044300 0.638156750 0.498362880
0.557010490 0.579973740 0.502569530
0.602529020 0.774900230 0.498054960
0.261787280 0.490845420 0.272307660
0.161291750 0.536615530 0.233146060
0.353295410 0.540694080 0.348839180
0.441876240 0.475409920 0.347581370
0.367589360 0.423222520 0.472972310
0.613497850 0.574283280 0.451455300
0.650297100 0.724541330 0.453293880
0.643354380 0.421413710 0.447574610
0.578403760 0.319911620 0.376848930
0.572675310 0.365274130 0.570812600
0.273980280 0.522582300 0.173354760
0.301816530 0.511556910 0.342600350
0.185672220 0.562653360 0.138829090
0.126083670 0.597631780 0.261098670
0.609539600 0.582611580 0.342068100
0.633510400 0.499513570 0.474998210
0.646791440 0.713271140 0.342955940
0.697812370 0.766393470 0.469370240
0.387872530 0.477646840 0.390253340
0.338194800 0.460718280 0.558433960
0.462694100 0.555832640 0.351868480
0.597922180 0.369058670 0.464987770
0.609235560 0.384889650 0.658841970
0.612613840 0.257315940 0.338366380
0.196290030 0.499785000 0.372534330
0.215884850 0.579104500 0.337765960
0.248874790 0.544303490 0.143442290
0.254322820 0.374449900 0.331516410
0.291264770 0.378575090 0.239081700
0.232815930 0.381018890 0.220924680
0.103066460 0.463598270 0.165220360
0.113843100 0.439646000 0.277509530
0.151716120 0.416981920 0.191838530
0.167002260 0.585796890 0.095999060
0.097597130 0.585026570 0.286399370
0.369785640 0.560903900 0.259411030
0.351988360 0.599266370 0.410095520
0.466315080 0.423824740 0.400597650
0.443971680 0.457108690 0.251319590
0.336158380 0.374043310 0.432427620
0.407100310 0.388870140 0.511926060
0.306661460 0.477320880 0.546938760
0.354121330 0.491770900 0.602099010
0.487144540 0.569623710 0.308565580
0.467607020 0.578190830 0.412015250
0.648612010 0.639351130 0.571363270
0.687174410 0.619824250 0.485878810
0.622659880 0.624139430 0.319014330
0.556857780 0.571118570 0.575004250
0.536002730 0.541555060 0.471081630
0.541792570 0.629168940 0.489891170
0.601658970 0.825397640 0.468721560
0.604609690 0.780528260 0.571047300
0.570396750 0.750794130 0.483226880
0.653932840 0.750970590 0.304684410
0.697966300 0.801232660 0.514110740
0.654663260 0.416257290 0.350486940
0.682556980 0.400988630 0.502228800
0.536422620 0.288379430 0.409828580
0.570037510 0.362994380 0.297340990
0.535605420 0.414414070 0.578878370
0.556251650 0.295647520 0.583683260
0.614526250 0.432744110 0.673224770
0.635085720 0.355769010 0.671791110
0.637484880 0.268242580 0.294188430
0.622366620 0.218688310 0.379509690
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)
0.20797042 0.52820060 0.31391406
0.25958767 0.39765568 0.26590305
0.12953117 0.45711209 0.21533084
0.65304430 0.63815675 0.49836288
0.55701049 0.57997374 0.50256953
0.60252902 0.77490023 0.49805496
0.26178728 0.49084542 0.27230766
0.16129175 0.53661553 0.23314606
0.35329541 0.54069408 0.34883918
0.44187624 0.47540992 0.34758137
0.36758936 0.42322252 0.47297231
0.61349785 0.57428328 0.45145530
0.65029710 0.72454133 0.45329388
0.64335438 0.42141371 0.44757461
0.57840376 0.31991162 0.37684893
0.57267531 0.36527413 0.57081260
0.27398028 0.52258230 0.17335476
0.30181653 0.51155691 0.34260035
0.18567222 0.56265336 0.13882909
0.12608367 0.59763178 0.26109867
0.60953960 0.58261158 0.34206810
0.63351040 0.49951357 0.47499821
0.64679144 0.71327114 0.34295594
0.69781237 0.76639347 0.46937024
0.38787253 0.47764684 0.39025334
0.33819480 0.46071828 0.55843396
0.46269410 0.55583264 0.35186848
0.59792218 0.36905867 0.46498777
0.60923556 0.38488965 0.65884197
0.61261384 0.25731594 0.33836638
0.19629003 0.49978500 0.37253433
0.21588485 0.57910450 0.33776596
0.24887479 0.54430349 0.14344229
0.25432282 0.37444990 0.33151641
0.29126477 0.37857509 0.23908170
0.23281593 0.38101889 0.22092468
0.10306646 0.46359827 0.16522036
0.11384310 0.43964600 0.27750953
0.15171612 0.41698192 0.19183853
0.16700226 0.58579689 0.09599906
0.09759713 0.58502657 0.28639937
0.36978564 0.56090390 0.25941103
0.35198836 0.59926637 0.41009552
0.46631508 0.42382474 0.40059765
0.44397168 0.45710869 0.25131959
0.33615838 0.37404331 0.43242762
0.40710031 0.38887014 0.51192606
0.30666146 0.47732088 0.54693876
0.35412133 0.49177090 0.60209901
0.48714454 0.56962371 0.30856558
0.46760702 0.57819083 0.41201525
0.64861201 0.63935113 0.57136327
0.68717441 0.61982425 0.48587881
0.62265988 0.62413943 0.31901433
0.55685778 0.57111857 0.57500425
0.53600273 0.54155506 0.47108163
0.54179257 0.62916894 0.48989117
0.60165897 0.82539764 0.46872156
0.60460969 0.78052826 0.57104730
0.57039675 0.75079413 0.48322688
0.65393284 0.75097059 0.30468441
0.69796630 0.80123266 0.51411074
0.65466326 0.41625729 0.35048694
0.68255698 0.40098863 0.50222880
0.53642262 0.28837943 0.40982858
0.57003751 0.36299438 0.29734099
0.53560542 0.41441407 0.57887837
0.55625165 0.29564752 0.58368326
0.61452625 0.43274411 0.67322477
0.63508572 0.35576901 0.67179111
0.63748488 0.26824258 0.29418843
0.62236662 0.21868831 0.37950969
position of ions in cartesian coordinates (Angst):
6.23911260 10.56401200 4.70871090
7.78763010 7.95311360 3.98854575
3.88593510 9.14224180 3.22996260
19.59132900 12.76313500 7.47544320
16.71031470 11.59947480 7.53854295
18.07587060 15.49800460 7.47082440
7.85361840 9.81690840 4.08461490
4.83875250 10.73231060 3.49719090
10.59886230 10.81388160 5.23258770
13.25628720 9.50819840 5.21372055
11.02768080 8.46445040 7.09458465
18.40493550 11.48566560 6.77182950
19.50891300 14.49082660 6.79940820
19.30063140 8.42827420 6.71361915
17.35211280 6.39823240 5.65273395
17.18025930 7.30548260 8.56218900
8.21940840 10.45164600 2.60032140
9.05449590 10.23113820 5.13900525
5.57016660 11.25306720 2.08243635
3.78251010 11.95263560 3.91648005
18.28618800 11.65223160 5.13102150
19.00531200 9.99027140 7.12497315
19.40374320 14.26542280 5.14433910
20.93437110 15.32786940 7.04055360
11.63617590 9.55293680 5.85380010
10.14584400 9.21436560 8.37650940
13.88082300 11.11665280 5.27802720
17.93766540 7.38117340 6.97481655
18.27706680 7.69779300 9.88262955
18.37841520 5.14631880 5.07549570
5.88870090 9.99570000 5.58801495
6.47654550 11.58209000 5.06648940
7.46624370 10.88606980 2.15163435
7.62968460 7.48899800 4.97274615
8.73794310 7.57150180 3.58622550
6.98447790 7.62037780 3.31387020
3.09199380 9.27196540 2.47830540
3.41529300 8.79292000 4.16264295
4.55148360 8.33963840 2.87757795
5.01006780 11.71593780 1.43998590
2.92791390 11.70053140 4.29599055
11.09356920 11.21807800 3.89116545
10.55965080 11.98532740 6.15143280
13.98945240 8.47649480 6.00896475
13.31915040 9.14217380 3.76979385
10.08475140 7.48086620 6.48641430
12.21300930 7.77740280 7.67889090
9.19984380 9.54641760 8.20408140
10.62363990 9.83541800 9.03148515
14.61433620 11.39247420 4.62848370
14.02821060 11.56381660 6.18022875
19.45836030 12.78702260 8.57044905
20.61523230 12.39648500 7.28818215
18.67979640 12.48278860 4.78521495
16.70573340 11.42237140 8.62506375
16.08008190 10.83110120 7.06622445
16.25377710 12.58337880 7.34836755
18.04976910 16.50795280 7.03082340
18.13829070 15.61056520 8.56570950
17.11190250 15.01588260 7.24840320
19.61798520 15.01941180 4.57026615
20.93898900 16.02465320 7.71166110
19.63989780 8.32514580 5.25730410
20.47670940 8.01977260 7.53343200
16.09267860 5.76758860 6.14742870
17.10112530 7.25988760 4.46011485
16.06816260 8.28828140 8.68317555
16.68754950 5.91295040 8.75524890
18.43578750 8.65488220 10.09837155
19.05257160 7.11538020 10.07686665
19.12454640 5.36485160 4.41282645
18.67099860 4.37376620 5.69264535
--------------------------------------------------------------------------------------------------------
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 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2393
Maximum index for augmentation-charges 1421 (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) : 0.1449240E+04 (-0.4419811E+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 = 14182.06787553
-Hartree energ DENC = -19699.49914691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85250842
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00115137
eigenvalues EBANDS = -1103.03024572
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.23979214 eV
energy without entropy = 1449.24094351 energy(sigma->0) = 1449.24017593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224633E+04 (-0.1148635E+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 = 14182.06787553
-Hartree energ DENC = -19699.49914691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85250842
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04648218
eigenvalues EBANDS = -2327.71100623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.60666517 eV
energy without entropy = 224.56018299 energy(sigma->0) = 224.59117111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871703E+03 (-0.5838146E+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 = 14182.06787553
-Hartree energ DENC = -19699.49914691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85250842
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02806538
eigenvalues EBANDS = -2914.86291693
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.56366233 eV
energy without entropy = -362.59172770 energy(sigma->0) = -362.57301745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7087557E+02 (-0.7064640E+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 = 14182.06787553
-Hartree energ DENC = -19699.49914691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85250842
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04006254
eigenvalues EBANDS = -2985.75048907
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.43923731 eV
energy without entropy = -433.47929985 energy(sigma->0) = -433.45259149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1592305E+01 (-0.1589655E+01)
number of electron 184.0000037 magnetization
augmentation part 8.2911628 magnetization
Broyden mixing:
rms(total) = 0.42631E+01 rms(broyden)= 0.42606E+01
rms(prec ) = 0.44233E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.06787553
-Hartree energ DENC = -19699.49914691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85250842
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04024853
eigenvalues EBANDS = -2987.34297967
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.03154192 eV
energy without entropy = -435.07179044 energy(sigma->0) = -435.04495809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4602111E+02 (-0.1481238E+02)
number of electron 184.0000035 magnetization
augmentation part 6.3937547 magnetization
Broyden mixing:
rms(total) = 0.20808E+01 rms(broyden)= 0.20800E+01
rms(prec ) = 0.21193E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
1.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.06787553
-Hartree energ DENC = -20128.21388284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.18463003
PAW double counting = 10120.19929606 -9974.71157887
entropy T*S EENTRO = 0.05548316
eigenvalues EBANDS = -2532.83395853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01042985 eV
energy without entropy = -389.06591301 energy(sigma->0) = -389.02892424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3463778E+01 (-0.1350513E+01)
number of electron 184.0000034 magnetization
augmentation part 6.1033678 magnetization
Broyden mixing:
rms(total) = 0.10417E+01 rms(broyden)= 0.10415E+01
rms(prec ) = 0.10671E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
1.2848 1.2848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.06787553
-Hartree energ DENC = -20270.98860511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.38489507
PAW double counting = 15007.11651563 -14862.35121922
entropy T*S EENTRO = 0.03846056
eigenvalues EBANDS = -2394.05627975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.54665169 eV
energy without entropy = -385.58511225 energy(sigma->0) = -385.55947188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1450534E+01 (-0.2521468E+00)
number of electron 184.0000034 magnetization
augmentation part 6.1969391 magnetization
Broyden mixing:
rms(total) = 0.44127E+00 rms(broyden)= 0.44118E+00
rms(prec ) = 0.46094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4506
2.2231 1.0643 1.0643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.06787553
-Hartree energ DENC = -20344.08789109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.37300787
PAW double counting = 17213.91669079 -17069.36416779
entropy T*S EENTRO = 0.03949873
eigenvalues EBANDS = -2323.28283751
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.09611787 eV
energy without entropy = -384.13561660 energy(sigma->0) = -384.10928411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5625538E+00 (-0.1361130E+00)
number of electron 184.0000034 magnetization
augmentation part 6.1752952 magnetization
Broyden mixing:
rms(total) = 0.12936E+00 rms(broyden)= 0.12921E+00
rms(prec ) = 0.14817E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3206
2.2906 1.0835 0.9542 0.9542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.06787553
-Hartree energ DENC = -20424.37924553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.39593692
PAW double counting = 18846.60209793 -18702.34371630
entropy T*S EENTRO = 0.03699560
eigenvalues EBANDS = -2246.15521378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53356403 eV
energy without entropy = -383.57055963 energy(sigma->0) = -383.54589589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6816622E-01 (-0.1939123E-01)
number of electron 184.0000033 magnetization
augmentation part 6.1607624 magnetization
Broyden mixing:
rms(total) = 0.10844E+00 rms(broyden)= 0.10824E+00
rms(prec ) = 0.12468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1929
2.3087 1.1246 0.9903 0.7705 0.7705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.06787553
-Hartree energ DENC = -20445.21279168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.03524718
PAW double counting = 18979.90497042 -18835.63017861
entropy T*S EENTRO = 0.04461666
eigenvalues EBANDS = -2225.91684291
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46539781 eV
energy without entropy = -383.51001446 energy(sigma->0) = -383.48027003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2182990E-01 (-0.2465780E-01)
number of electron 184.0000034 magnetization
augmentation part 6.1598681 magnetization
Broyden mixing:
rms(total) = 0.83535E-01 rms(broyden)= 0.83342E-01
rms(prec ) = 0.99245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1957
2.2109 1.4522 1.1024 1.1024 0.8791 0.4270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.06787553
-Hartree energ DENC = -20453.39512399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21387410
PAW double counting = 18999.24918586 -18854.94972314
entropy T*S EENTRO = 0.04582191
eigenvalues EBANDS = -2217.91718378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44356791 eV
energy without entropy = -383.48938981 energy(sigma->0) = -383.45884188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3562617E-01 (-0.2997875E-02)
number of electron 184.0000034 magnetization
augmentation part 6.1591646 magnetization
Broyden mixing:
rms(total) = 0.61752E-01 rms(broyden)= 0.61684E-01
rms(prec ) = 0.75740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1963
2.1238 2.1238 1.0869 1.0869 0.7539 0.7539 0.4453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.06787553
-Hartree energ DENC = -20469.76948302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46617906
PAW double counting = 18971.63759953 -18827.27301600
entropy T*S EENTRO = 0.04955077
eigenvalues EBANDS = -2201.82835322
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40794174 eV
energy without entropy = -383.45749252 energy(sigma->0) = -383.42445867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.8044735E-02 (-0.9788431E-02)
number of electron 184.0000033 magnetization
augmentation part 6.1587174 magnetization
Broyden mixing:
rms(total) = 0.64384E-01 rms(broyden)= 0.64139E-01
rms(prec ) = 0.76930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
2.3229 2.3229 1.0594 1.0594 0.8915 0.8915 0.3896 0.3896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.06787553
-Hartree energ DENC = -20483.56597461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69834452
PAW double counting = 18959.57741693 -18815.17925559
entropy T*S EENTRO = 0.05465725
eigenvalues EBANDS = -2188.29466664
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39989701 eV
energy without entropy = -383.45455426 energy(sigma->0) = -383.41811609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1110593E-01 (-0.1436208E-02)
number of electron 184.0000033 magnetization
augmentation part 6.1540863 magnetization
Broyden mixing:
rms(total) = 0.43336E-01 rms(broyden)= 0.43288E-01
rms(prec ) = 0.52330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1596
2.4343 2.4343 1.0422 1.0422 1.0465 1.0465 0.5092 0.5092 0.3716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.06787553
-Hartree energ DENC = -20494.17548376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89448432
PAW double counting = 18962.08351362 -18817.66980346
entropy T*S EENTRO = 0.05027386
eigenvalues EBANDS = -2177.88135679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38879107 eV
energy without entropy = -383.43906494 energy(sigma->0) = -383.40554903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2414742E-03 (-0.7760778E-03)
number of electron 184.0000033 magnetization
augmentation part 6.1522561 magnetization
Broyden mixing:
rms(total) = 0.23158E-01 rms(broyden)= 0.23062E-01
rms(prec ) = 0.31606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1920
2.6778 2.6778 0.9475 0.9475 1.1209 1.1209 0.9690 0.5482 0.5482 0.3622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.06787553
-Hartree energ DENC = -20502.92523042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01076746
PAW double counting = 18948.40659244 -18803.98076087
entropy T*S EENTRO = 0.05014384
eigenvalues EBANDS = -2169.26012612
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38903255 eV
energy without entropy = -383.43917639 energy(sigma->0) = -383.40574716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7316913E-02 (-0.7764599E-03)
number of electron 184.0000033 magnetization
augmentation part 6.1520638 magnetization
Broyden mixing:
rms(total) = 0.57928E-01 rms(broyden)= 0.57743E-01
rms(prec ) = 0.64755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
3.2767 2.5440 1.2152 1.2152 1.0641 1.0641 0.9120 0.5569 0.5569 0.3974
0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.06787553
-Hartree energ DENC = -20512.95543890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12117009
PAW double counting = 18927.07950349 -18782.63499854
entropy T*S EENTRO = 0.04960900
eigenvalues EBANDS = -2159.36577573
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39634946 eV
energy without entropy = -383.44595846 energy(sigma->0) = -383.41288580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1214726E-02 (-0.2145065E-02)
number of electron 184.0000033 magnetization
augmentation part 6.1523955 magnetization
Broyden mixing:
rms(total) = 0.14025E-01 rms(broyden)= 0.13712E-01
rms(prec ) = 0.18508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2050
3.5813 2.5024 1.2495 1.2495 1.0328 1.0328 1.1189 0.9062 0.5441 0.5441
0.4101 0.2878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.06787553
-Hartree energ DENC = -20519.85117685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19002519
PAW double counting = 18914.28592933 -18769.83313900
entropy T*S EENTRO = 0.04954243
eigenvalues EBANDS = -2152.54832642
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39756419 eV
energy without entropy = -383.44710662 energy(sigma->0) = -383.41407833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1024117E-01 (-0.4094046E-03)
number of electron 184.0000034 magnetization
augmentation part 6.1513500 magnetization
Broyden mixing:
rms(total) = 0.16955E-01 rms(broyden)= 0.16899E-01
rms(prec ) = 0.20343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2447
3.9367 2.4470 1.6647 1.2519 1.2519 1.0840 1.0840 0.8606 0.8606 0.5185
0.5185 0.4149 0.2869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.06787553
-Hartree energ DENC = -20525.95761059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23823461
PAW double counting = 18909.93231785 -18765.47919075
entropy T*S EENTRO = 0.04883188
eigenvalues EBANDS = -2146.49996948
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40780536 eV
energy without entropy = -383.45663724 energy(sigma->0) = -383.42408265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9606419E-02 (-0.2221499E-03)
number of electron 184.0000033 magnetization
augmentation part 6.1512157 magnetization
Broyden mixing:
rms(total) = 0.11356E-01 rms(broyden)= 0.11318E-01
rms(prec ) = 0.13242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3747
5.2052 2.5316 2.4028 1.3135 1.1933 1.1933 1.0909 1.0909 0.7398 0.7398
0.5169 0.5169 0.4226 0.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.06787553
-Hartree energ DENC = -20531.10595672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26692491
PAW double counting = 18909.32081155 -18764.86709719
entropy T*S EENTRO = 0.04932393
eigenvalues EBANDS = -2141.39099939
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41741178 eV
energy without entropy = -383.46673571 energy(sigma->0) = -383.43385309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9101644E-02 (-0.1265583E-03)
number of electron 184.0000033 magnetization
augmentation part 6.1502747 magnetization
Broyden mixing:
rms(total) = 0.58486E-02 rms(broyden)= 0.58078E-02
rms(prec ) = 0.68820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4033
5.9362 2.7368 2.4700 1.2587 1.2587 1.3043 0.9685 0.9685 0.8670 0.8670
0.6651 0.5176 0.5176 0.4260 0.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.06787553
-Hartree energ DENC = -20535.90301457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28431950
PAW double counting = 18907.18689203 -18762.73203140
entropy T*S EENTRO = 0.04910690
eigenvalues EBANDS = -2136.62136701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42651342 eV
energy without entropy = -383.47562032 energy(sigma->0) = -383.44288239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3995392E-02 (-0.4035023E-04)
number of electron 184.0000033 magnetization
augmentation part 6.1509354 magnetization
Broyden mixing:
rms(total) = 0.39058E-02 rms(broyden)= 0.38924E-02
rms(prec ) = 0.45418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4102
6.1456 2.8635 2.5518 1.3750 1.3750 0.9972 0.9972 1.1132 1.1132 1.0490
0.6159 0.6159 0.5192 0.5192 0.4249 0.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.06787553
-Hartree energ DENC = -20536.92700852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27920305
PAW double counting = 18907.60189776 -18763.14589878
entropy T*S EENTRO = 0.04933858
eigenvalues EBANDS = -2135.59762202
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43050881 eV
energy without entropy = -383.47984739 energy(sigma->0) = -383.44695501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4490182E-02 (-0.3082429E-04)
number of electron 184.0000033 magnetization
augmentation part 6.1511880 magnetization
Broyden mixing:
rms(total) = 0.54104E-02 rms(broyden)= 0.54033E-02
rms(prec ) = 0.60899E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4542
6.7365 3.1206 2.4169 1.7009 1.3201 1.3201 1.1684 1.1684 0.8731 0.8731
0.8977 0.6893 0.6893 0.5171 0.5171 0.4252 0.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.06787553
-Hartree energ DENC = -20537.45474995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27327653
PAW double counting = 18912.47280878 -18768.01705150
entropy T*S EENTRO = 0.04952089
eigenvalues EBANDS = -2135.06838487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43499900 eV
energy without entropy = -383.48451989 energy(sigma->0) = -383.45150596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2803116E-02 (-0.1188419E-04)
number of electron 184.0000033 magnetization
augmentation part 6.1512481 magnetization
Broyden mixing:
rms(total) = 0.24327E-02 rms(broyden)= 0.24266E-02
rms(prec ) = 0.28096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5142
7.2685 3.4889 2.3165 2.3165 1.2534 1.2534 1.0742 1.0742 1.0782 1.0782
1.0480 0.9248 0.6661 0.6661 0.5176 0.5176 0.4252 0.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.06787553
-Hartree energ DENC = -20537.79389431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26516637
PAW double counting = 18913.57837794 -18769.12155697
entropy T*S EENTRO = 0.04934137
eigenvalues EBANDS = -2134.72481763
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43780211 eV
energy without entropy = -383.48714348 energy(sigma->0) = -383.45424923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2019200E-02 (-0.1030505E-04)
number of electron 184.0000033 magnetization
augmentation part 6.1509965 magnetization
Broyden mixing:
rms(total) = 0.12116E-02 rms(broyden)= 0.12046E-02
rms(prec ) = 0.14236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5350
7.5478 3.7546 2.4502 2.4502 1.2452 1.2452 1.2800 1.2800 0.9869 0.9869
0.9874 0.9874 0.8622 0.6761 0.6761 0.5176 0.5176 0.4253 0.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.06787553
-Hartree energ DENC = -20538.05116607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26209930
PAW double counting = 18914.22933734 -18769.77258953
entropy T*S EENTRO = 0.04927952
eigenvalues EBANDS = -2134.46636299
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43982131 eV
energy without entropy = -383.48910083 energy(sigma->0) = -383.45624782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9986704E-03 (-0.4243864E-05)
number of electron 184.0000033 magnetization
augmentation part 6.1508735 magnetization
Broyden mixing:
rms(total) = 0.89477E-03 rms(broyden)= 0.89158E-03
rms(prec ) = 0.10269E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5464
7.7827 4.0684 2.4557 2.4557 1.3112 1.3112 1.2649 1.2649 1.0776 1.0776
1.0040 1.0040 0.8792 0.8792 0.6713 0.6713 0.5176 0.5176 0.4253 0.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.06787553
-Hartree energ DENC = -20538.15073517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26144448
PAW double counting = 18914.70702434 -18770.25048341
entropy T*S EENTRO = 0.04926046
eigenvalues EBANDS = -2134.36691182
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44081998 eV
energy without entropy = -383.49008044 energy(sigma->0) = -383.45724013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4269004E-03 (-0.9143058E-06)
number of electron 184.0000033 magnetization
augmentation part 6.1508520 magnetization
Broyden mixing:
rms(total) = 0.60100E-03 rms(broyden)= 0.60095E-03
rms(prec ) = 0.70209E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6350
8.2505 4.8256 2.6125 2.6125 1.6397 1.6397 1.3118 1.3118 1.0826 1.0826
1.1321 0.9878 0.9878 0.8775 0.8775 0.6775 0.6775 0.5176 0.5176 0.4253
0.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.06787553
-Hartree energ DENC = -20538.20088276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26102519
PAW double counting = 18915.14647494 -18770.69009851
entropy T*S EENTRO = 0.04926489
eigenvalues EBANDS = -2134.31661176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44124688 eV
energy without entropy = -383.49051178 energy(sigma->0) = -383.45766851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5082435E-03 (-0.3329325E-05)
number of electron 184.0000033 magnetization
augmentation part 6.1509240 magnetization
Broyden mixing:
rms(total) = 0.74133E-03 rms(broyden)= 0.74095E-03
rms(prec ) = 0.79422E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6105
8.2332 5.0369 2.6509 2.6509 1.8992 1.4938 1.2625 1.2625 1.0913 1.0913
0.9451 0.9451 0.9830 0.9830 0.9903 0.8129 0.6754 0.6754 0.5176 0.5176
0.4253 0.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.06787553
-Hartree energ DENC = -20538.24828084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26032477
PAW double counting = 18914.63150939 -18770.17514595
entropy T*S EENTRO = 0.04925407
eigenvalues EBANDS = -2134.26899770
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44175513 eV
energy without entropy = -383.49100919 energy(sigma->0) = -383.45817315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.6513445E-04 (-0.2707375E-06)
number of electron 184.0000033 magnetization
augmentation part 6.1508962 magnetization
Broyden mixing:
rms(total) = 0.43188E-03 rms(broyden)= 0.43152E-03
rms(prec ) = 0.47700E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6361
8.4287 5.2547 2.6684 2.6684 1.7495 1.7495 1.3435 1.3435 1.2513 1.2513
1.0949 1.0949 0.9727 0.9727 0.9646 0.8587 0.8587 0.6774 0.6774 0.5176
0.5176 0.4253 0.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.06787553
-Hartree energ DENC = -20538.25641647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26054534
PAW double counting = 18914.35685108 -18769.90057563
entropy T*S EENTRO = 0.04927246
eigenvalues EBANDS = -2134.26107817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44182026 eV
energy without entropy = -383.49109272 energy(sigma->0) = -383.45824441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9255008E-04 (-0.1454429E-05)
number of electron 184.0000033 magnetization
augmentation part 6.1508154 magnetization
Broyden mixing:
rms(total) = 0.60734E-03 rms(broyden)= 0.60661E-03
rms(prec ) = 0.64324E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6101
8.4256 5.3987 2.6959 2.5890 2.0241 2.0241 1.1107 1.1107 1.1897 1.1897
1.2356 1.0793 1.0793 0.9506 0.9506 0.8598 0.8598 0.7705 0.6747 0.6747
0.5176 0.5176 0.4253 0.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.06787553
-Hartree energ DENC = -20538.27058106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26045181
PAW double counting = 18914.08406431 -18769.62776809
entropy T*S EENTRO = 0.04928277
eigenvalues EBANDS = -2134.24694369
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44191281 eV
energy without entropy = -383.49119558 energy(sigma->0) = -383.45834040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3065117E-04 (-0.3385412E-06)
number of electron 184.0000033 magnetization
augmentation part 6.1508591 magnetization
Broyden mixing:
rms(total) = 0.31300E-03 rms(broyden)= 0.31199E-03
rms(prec ) = 0.34443E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6234
8.5330 5.5247 2.7880 2.7880 2.0839 2.0839 1.0295 1.0295 1.2701 1.2701
1.3247 1.0283 1.0283 1.0542 1.0542 0.9412 0.9412 0.8548 0.8548 0.6767
0.6767 0.5176 0.5176 0.4253 0.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.06787553
-Hartree energ DENC = -20538.26950137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26019863
PAW double counting = 18914.15412102 -18769.69774432
entropy T*S EENTRO = 0.04926405
eigenvalues EBANDS = -2134.24786260
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44194346 eV
energy without entropy = -383.49120751 energy(sigma->0) = -383.45836481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5711765E-04 (-0.3090311E-06)
number of electron 184.0000033 magnetization
augmentation part 6.1508793 magnetization
Broyden mixing:
rms(total) = 0.23529E-03 rms(broyden)= 0.23508E-03
rms(prec ) = 0.25997E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6595
8.6948 6.0072 3.5138 2.6016 2.0137 2.0137 1.9784 1.0520 1.0520 1.1766
1.1766 1.0090 1.0090 1.0740 1.0740 1.0762 0.9273 0.9273 0.8338 0.8338
0.6767 0.6767 0.5176 0.5176 0.4253 0.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.06787553
-Hartree energ DENC = -20538.27846886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26016620
PAW double counting = 18913.88174993 -18769.42537427
entropy T*S EENTRO = 0.04926262
eigenvalues EBANDS = -2134.23891732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44200058 eV
energy without entropy = -383.49126320 energy(sigma->0) = -383.45842145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3115772E-04 (-0.1624747E-06)
number of electron 184.0000033 magnetization
augmentation part 6.1508904 magnetization
Broyden mixing:
rms(total) = 0.17391E-03 rms(broyden)= 0.17333E-03
rms(prec ) = 0.18350E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6712
8.7312 6.3659 3.8702 2.5098 2.5098 1.9681 1.9681 1.0217 1.0217 1.1669
1.1669 1.0235 1.0235 1.1443 1.0611 1.0611 0.9367 0.9367 0.8815 0.8815
0.7709 0.6763 0.6763 0.5176 0.5176 0.4253 0.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.06787553
-Hartree energ DENC = -20538.28415674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26015566
PAW double counting = 18913.86931528 -18769.41292557
entropy T*S EENTRO = 0.04926982
eigenvalues EBANDS = -2134.23327132
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44203174 eV
energy without entropy = -383.49130155 energy(sigma->0) = -383.45845501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1132179E-04 (-0.4403462E-07)
number of electron 184.0000033 magnetization
augmentation part 6.1508909 magnetization
Broyden mixing:
rms(total) = 0.14730E-03 rms(broyden)= 0.14706E-03
rms(prec ) = 0.15720E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6679
8.7151 6.4991 3.9684 2.5907 2.5907 1.9560 1.9560 1.0541 1.0541 1.1686
1.1686 1.1937 1.1937 1.0870 1.0870 0.9880 0.9880 1.0699 0.8222 0.8222
0.8132 0.8132 0.6764 0.6764 0.5176 0.5176 0.4253 0.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.06787553
-Hartree energ DENC = -20538.28839344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26022974
PAW double counting = 18913.91213921 -18769.45575337
entropy T*S EENTRO = 0.04927210
eigenvalues EBANDS = -2134.22911843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44204306 eV
energy without entropy = -383.49131516 energy(sigma->0) = -383.45846709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7188806E-05 (-0.8240525E-07)
number of electron 184.0000033 magnetization
augmentation part 6.1508909 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14182.06787553
-Hartree energ DENC = -20538.29242046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26033776
PAW double counting = 18913.98442084 -18769.52805154
entropy T*S EENTRO = 0.04927097
eigenvalues EBANDS = -2134.22518894
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44205025 eV
energy without entropy = -383.49132122 energy(sigma->0) = -383.45847390
--------------------------------------------------------------------------------------------------------
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 -57.5665 2 -57.4009 3 -57.9601 4 -57.6561 5 -57.5821
6 -58.0442 7 -93.0479 8 -93.5028 9 -93.0495 10 -92.7806
11 -92.7885 12 -93.1875 13 -93.5872 14 -93.1478 15 -92.7961
16 -92.9139 17 -79.3436 18 -79.7056 19 -80.4172 20 -80.2305
21 -79.5550 22 -79.8229 23 -80.5206 24 -80.2736 25 -71.9846
26 -72.2358 27 -72.2392 28 -71.9683 29 -72.1829 30 -72.3207
31 -41.6879 32 -41.5951 33 -43.4123 34 -41.2051 35 -41.1602
36 -41.2628 37 -41.7587 38 -41.7926 39 -41.7231 40 -44.7462
41 -44.6831 42 -39.7586 43 -39.7651 44 -39.7140 45 -39.7813
46 -39.7155 47 -39.8222 48 -42.9295 49 -42.9066 50 -42.8994
51 -42.9528 52 -41.7894 53 -41.7005 54 -43.5737 55 -41.4021
56 -41.3493 57 -41.4810 58 -41.8211 59 -41.8553 60 -41.8056
61 -44.8254 62 -44.7367 63 -39.8822 64 -39.8455 65 -39.8268
66 -39.7686 67 -39.8698 68 -39.9132 69 -43.1720 70 -43.2380
71 -42.9878 72 -42.9149
E-fermi : -5.2023 XC(G=0): -1.0342 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0671 2.00000
2 -24.9963 2.00000
3 -24.5046 2.00000
4 -24.4426 2.00000
5 -24.1832 2.00000
6 -24.0427 2.00000
7 -23.6753 2.00000
8 -23.5166 2.00000
9 -20.5338 2.00000
10 -20.5274 2.00000
11 -20.3693 2.00000
12 -20.3254 2.00000
13 -19.5968 2.00000
14 -19.5423 2.00000
15 -17.3116 2.00000
16 -17.2178 2.00000
17 -16.8280 2.00000
18 -16.6897 2.00000
19 -16.4232 2.00000
20 -16.2627 2.00000
21 -13.7297 2.00000
22 -13.5817 2.00000
23 -13.3855 2.00000
24 -13.2291 2.00000
25 -12.8131 2.00000
26 -12.7784 2.00000
27 -12.5540 2.00000
28 -12.4967 2.00000
29 -12.2922 2.00000
30 -12.1315 2.00000
31 -11.7300 2.00000
32 -11.6184 2.00000
33 -11.5891 2.00000
34 -11.3563 2.00000
35 -11.3321 2.00000
36 -11.2819 2.00000
37 -10.5590 2.00000
38 -10.5262 2.00000
39 -10.2638 2.00000
40 -10.1712 2.00000
41 -10.0209 2.00000
42 -9.9156 2.00000
43 -9.8582 2.00000
44 -9.7748 2.00000
45 -9.6697 2.00000
46 -9.6401 2.00000
47 -9.5443 2.00000
48 -9.5044 2.00000
49 -9.4501 2.00000
50 -9.3734 2.00000
51 -9.3049 2.00000
52 -9.1902 2.00000
53 -9.1388 2.00000
54 -9.0914 2.00000
55 -9.0714 2.00000
56 -8.9419 2.00000
57 -8.8066 2.00000
58 -8.7100 2.00000
59 -8.6422 2.00000
60 -8.6320 2.00000
61 -8.4850 2.00000
62 -8.4501 2.00000
63 -8.2422 2.00000
64 -8.1923 2.00000
65 -8.1123 2.00000
66 -8.0608 2.00000
67 -7.9501 2.00000
68 -7.9079 2.00000
69 -7.8691 2.00000
70 -7.7826 2.00000
71 -7.5766 2.00000
72 -7.4738 2.00000
73 -7.4525 2.00000
74 -7.3427 2.00000
75 -7.2258 2.00000
76 -7.1063 2.00000
77 -7.0832 2.00000
78 -7.0096 2.00000
79 -6.8936 2.00000
80 -6.8396 2.00000
81 -6.7932 2.00000
82 -6.7260 2.00000
83 -6.7038 2.00000
84 -6.5512 2.00000
85 -6.1157 2.00000
86 -6.0630 2.00000
87 -5.9369 2.00000
88 -5.8950 2.00001
89 -5.4157 2.06155
90 -5.3851 2.02749
91 -5.3718 2.00252
92 -5.3391 1.90842
93 -0.8379 -0.00000
94 -0.7548 -0.00000
95 -0.3817 -0.00000
96 -0.3348 -0.00000
97 -0.2032 -0.00000
98 -0.1144 -0.00000
99 -0.0438 -0.00000
100 -0.0274 -0.00000
101 0.1503 0.00000
102 0.2446 0.00000
103 0.2802 0.00000
104 0.3342 0.00000
105 0.3770 0.00000
106 0.4047 0.00000
107 0.5088 0.00000
108 0.5242 0.00000
109 0.5463 0.00000
110 0.6092 0.00000
111 0.6287 0.00000
112 0.6587 0.00000
113 0.6754 0.00000
114 0.7027 0.00000
115 0.7518 0.00000
116 0.7721 0.00000
117 0.8030 0.00000
118 0.8160 0.00000
119 0.8340 0.00000
120 0.8495 0.00000
121 0.9035 0.00000
122 0.9254 0.00000
123 0.9283 0.00000
124 1.0498 0.00000
125 1.0554 0.00000
126 1.0829 0.00000
127 1.0885 0.00000
128 1.1143 0.00000
129 1.1605 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
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.997 0.002 0.004 -0.001 -0.006 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.439 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.444 -0.003 0.005 -18.659 0.005 -0.010
-0.010 -0.013 -0.003 8.439 -0.002 0.005 -18.650 0.003
0.004 0.005 0.005 -0.002 8.433 -0.010 0.003 -18.637
total augmentation occupancy for first ion, spin component: 1
7.256 -3.075 0.102 0.200 -0.041 0.015 0.031 -0.007
-3.075 1.331 -0.077 -0.158 0.038 -0.008 -0.017 0.004
0.102 -0.077 1.591 -0.000 -0.006 0.137 -0.003 0.005
0.200 -0.158 -0.000 1.587 0.002 -0.003 0.131 -0.002
-0.041 0.038 -0.006 0.002 1.601 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.005 -0.002 0.124 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 5002.84618 3847.72982 5331.47913 621.27337 -447.37903 1345.66724
Hartree 6992.09297 5969.72764 7576.47182 530.04449 -378.92551 1306.26827
E(xc) -723.89239 -724.14996 -723.97382 0.26370 -0.29390 -0.09460
Local -13986.14370-11804.42514-14876.93380 -1145.78626 805.46115 -2655.13234
n-local -66.00003 -62.88288 -64.84459 -0.37451 -0.15570 -1.97958
augment 10.98974 10.15004 10.10620 -0.27051 1.44589 -0.00607
Kinetic 2747.01744 2741.31308 2722.86931 -5.72858 20.12352 5.28976
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3270558 -9.7746511 -12.0630180 -0.5782980 0.2764096 0.0126665
in kB -1.8384194 -1.7400805 -2.1474549 -0.1029484 0.0492064 0.0022549
external PRESSURE = -1.9086516 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.956E+02 -.314E+02 -.107E+03 -.945E+02 0.300E+02 0.103E+03 -.115E+01 0.138E+01 0.331E+01 0.777E-04 -.290E-04 0.108E-03
0.556E+02 0.183E+03 0.258E+02 -.552E+02 -.180E+03 -.255E+02 -.305E+00 -.302E+01 -.326E+00 0.102E-03 -.291E-04 0.619E-04
0.152E+03 0.112E+03 0.251E+02 -.151E+03 -.109E+03 -.249E+02 -.171E+01 -.256E+01 -.245E+00 0.511E-04 0.324E-04 0.370E-04
-.129E+03 -.292E+02 -.104E+03 0.126E+03 0.294E+02 0.101E+03 0.257E+01 -.220E+00 0.257E+01 -.536E-04 -.237E-04 -.562E-04
0.788E+02 -.572E+02 -.947E+02 -.759E+02 0.567E+02 0.936E+02 -.297E+01 0.427E+00 0.107E+01 -.720E-04 0.212E-04 -.343E-04
0.542E+02 -.149E+03 -.620E+02 -.520E+02 0.147E+03 0.608E+02 -.222E+01 0.168E+01 0.126E+01 0.695E-05 -.110E-03 0.498E-04
0.810E+02 0.539E+02 -.203E+01 -.832E+02 -.558E+02 0.521E+00 0.223E+01 0.187E+01 0.140E+01 0.373E-03 0.598E-04 0.401E-03
0.115E+03 0.232E+02 -.206E+02 -.115E+03 -.260E+02 0.223E+02 0.115E+00 0.282E+01 -.173E+01 0.101E-03 -.115E-03 0.162E-04
-.245E+02 -.160E+03 0.246E+02 0.262E+02 0.163E+03 -.259E+02 -.183E+01 -.248E+01 0.130E+01 -.391E-03 -.234E-03 0.935E-04
-.537E+02 0.973E+02 0.762E+02 0.553E+02 -.980E+02 -.769E+02 -.162E+01 0.763E+00 0.788E+00 -.109E-03 -.169E-03 -.243E-04
0.135E+02 0.162E+03 -.760E+02 -.138E+02 -.164E+03 0.773E+02 0.210E+00 0.222E+01 -.130E+01 -.160E-03 0.138E-03 0.136E-03
-.336E+02 -.490E+02 -.471E+02 0.318E+02 0.519E+02 0.478E+02 0.190E+01 -.292E+01 -.583E+00 0.166E-03 -.363E-03 0.186E-03
-.387E+02 -.894E+02 -.556E+02 0.368E+02 0.888E+02 0.583E+02 0.201E+01 0.651E+00 -.252E+01 -.966E-04 -.117E-03 0.177E-04
-.205E+03 0.102E+03 0.493E+02 0.207E+03 -.105E+03 -.508E+02 -.216E+01 0.204E+01 0.149E+01 -.150E-03 0.243E-03 -.228E-03
0.550E+02 0.983E+02 0.863E+02 -.567E+02 -.987E+02 -.880E+02 0.151E+01 0.521E+00 0.164E+01 0.200E-03 -.188E-03 -.882E-04
0.768E+02 0.109E+03 -.103E+03 -.784E+02 -.109E+03 0.104E+03 0.230E+01 0.549E+00 -.909E+00 -.476E-03 -.146E-03 -.949E-03
-.881E+02 -.579E+02 0.263E+03 0.124E+03 0.532E+02 -.274E+03 -.354E+02 0.463E+01 0.111E+02 0.211E-04 -.703E-04 0.483E-04
0.708E+02 -.571E+02 -.101E+03 -.773E+02 0.544E+02 0.119E+03 0.666E+01 0.280E+01 -.172E+02 0.137E-04 -.183E-03 0.519E-03
0.622E+02 -.112E+03 0.243E+03 -.283E+02 0.104E+03 -.241E+03 -.340E+02 0.875E+01 -.146E+01 0.121E-03 -.155E-03 0.352E-04
0.231E+03 -.229E+03 -.540E+02 -.214E+03 0.262E+03 0.463E+02 -.161E+02 -.333E+02 0.776E+01 0.197E-04 -.251E-03 0.164E-03
-.210E+02 0.206E+02 0.289E+03 0.404E+01 -.486E+02 -.307E+03 0.170E+02 0.281E+02 0.179E+02 0.104E-03 0.126E-03 0.154E-05
-.205E+03 0.461E+02 -.817E+02 0.211E+03 -.440E+02 0.961E+02 -.604E+01 -.205E+01 -.144E+02 0.956E-04 0.153E-03 -.156E-03
-.881E+02 -.115E+03 0.251E+03 0.790E+02 0.818E+02 -.256E+03 0.906E+01 0.332E+02 0.555E+01 -.458E-04 -.118E-03 -.973E-04
-.306E+03 -.172E+03 -.282E+02 0.332E+03 0.158E+03 0.465E+01 -.264E+02 0.138E+02 0.235E+02 -.231E-03 -.110E-03 0.514E-04
-.992E+01 0.493E+02 -.890E+01 0.984E+01 -.508E+02 0.960E+01 0.594E-01 0.143E+01 -.663E+00 -.116E-03 -.677E-04 0.225E-03
0.945E+02 0.421E+02 -.202E+03 -.934E+02 -.576E+02 0.206E+03 -.104E+01 0.156E+02 -.351E+01 -.270E-04 -.260E-04 -.653E-04
0.784E+00 -.123E+03 0.700E+02 -.154E+02 0.124E+03 -.759E+02 0.146E+02 -.863E+00 0.593E+01 -.110E-03 -.936E-04 -.197E-04
-.368E+02 0.126E+03 -.539E+00 0.361E+02 -.126E+03 0.815E+00 0.702E+00 0.692E+00 -.627E-01 -.612E-04 -.219E-03 -.805E-03
-.641E+02 0.785E+02 -.206E+03 0.501E+02 -.840E+02 0.210E+03 0.122E+02 0.502E+01 -.532E+01 0.273E-03 0.115E-03 -.550E-03
-.706E+02 0.183E+03 0.100E+03 0.568E+02 -.185E+03 -.106E+03 0.142E+02 0.112E+01 0.614E+01 -.120E-03 0.714E-04 -.540E-04
0.435E+02 0.275E+02 -.720E+02 -.451E+02 -.301E+02 0.762E+02 0.163E+01 0.267E+01 -.422E+01 0.103E-04 -.404E-05 0.397E-04
0.831E+01 -.739E+02 -.424E+02 -.718E+01 0.788E+02 0.442E+02 -.114E+01 -.485E+01 -.176E+01 0.227E-04 -.949E-05 0.344E-04
0.442E+02 -.491E+02 0.766E+02 -.504E+02 0.527E+02 -.805E+02 0.610E+01 -.363E+01 0.388E+01 -.191E-04 0.391E-05 -.185E-04
0.262E+02 0.632E+02 -.496E+02 -.269E+02 -.655E+02 0.544E+02 0.735E+00 0.232E+01 -.481E+01 0.268E-04 0.419E-06 0.187E-04
-.367E+02 0.601E+02 0.336E+02 0.414E+02 -.620E+02 -.356E+02 -.466E+01 0.190E+01 0.197E+01 0.233E-04 -.109E-04 0.131E-04
0.491E+02 0.580E+02 0.412E+02 -.529E+02 -.597E+02 -.445E+02 0.386E+01 0.167E+01 0.330E+01 0.187E-04 -.134E-04 -.796E-06
0.714E+02 0.140E+02 0.470E+02 -.752E+02 -.134E+02 -.506E+02 0.387E+01 -.578E+00 0.367E+01 -.259E-05 0.590E-05 -.956E-05
0.564E+02 0.403E+02 -.475E+02 -.587E+02 -.420E+02 0.520E+02 0.229E+01 0.176E+01 -.450E+01 0.704E-06 0.666E-05 0.323E-04
0.286E+01 0.679E+02 0.276E+02 0.358E+00 -.718E+02 -.293E+02 -.322E+01 0.396E+01 0.174E+01 0.216E-04 -.465E-05 -.330E-05
0.644E+02 -.604E+02 0.928E+02 -.691E+02 0.645E+02 -.984E+02 0.463E+01 -.402E+01 0.562E+01 0.136E-04 -.197E-04 -.139E-04
0.113E+03 0.726E+00 -.441E+02 -.120E+03 -.265E+01 0.474E+02 0.740E+01 0.192E+01 -.328E+01 -.882E-04 -.498E-04 0.709E-04
-.124E+02 -.348E+02 0.485E+02 0.134E+02 0.357E+02 -.514E+02 -.104E+01 -.884E+00 0.287E+01 0.352E-05 -.245E-04 0.218E-04
0.787E+01 -.626E+02 -.274E+02 -.795E+01 0.651E+02 0.293E+02 0.707E-01 -.245E+01 -.191E+01 -.112E-04 -.494E-04 0.190E-04
-.143E+02 0.407E+02 -.858E+01 0.159E+02 -.429E+02 0.102E+02 -.151E+01 0.211E+01 -.162E+01 -.393E-04 -.899E-05 -.165E-04
-.727E+01 0.234E+02 0.560E+02 0.737E+01 -.242E+02 -.591E+02 -.125E+00 0.767E+00 0.300E+01 -.158E-04 -.104E-04 0.133E-04
0.256E+02 0.598E+02 -.152E+01 -.275E+02 -.618E+02 0.271E+00 0.194E+01 0.204E+01 0.125E+01 0.207E-04 0.494E-04 0.206E-04
-.173E+02 0.437E+02 -.313E+02 0.197E+02 -.452E+02 0.326E+02 -.247E+01 0.147E+01 -.123E+01 -.543E-04 0.418E-04 -.298E-04
0.856E+02 -.193E+02 -.256E+02 -.924E+02 0.215E+02 0.244E+02 0.673E+01 -.226E+01 0.117E+01 0.140E-03 -.434E-04 0.985E-05
-.185E+02 -.438E+02 -.778E+02 0.217E+02 0.479E+02 0.824E+02 -.331E+01 -.423E+01 -.463E+01 -.736E-04 -.838E-04 -.109E-03
-.451E+02 -.369E+02 0.663E+02 0.503E+02 0.389E+02 -.710E+02 -.512E+01 -.200E+01 0.465E+01 0.612E-04 0.197E-04 -.843E-04
-.838E+00 -.550E+02 -.597E+02 0.179E+01 0.583E+02 0.660E+02 -.962E+00 -.322E+01 -.635E+01 -.112E-04 0.323E-04 0.938E-04
-.202E+02 -.102E+02 -.857E+02 0.196E+02 0.103E+02 0.910E+02 0.598E+00 -.697E-01 -.523E+01 -.134E-04 0.126E-04 0.669E-06
-.937E+02 0.159E+02 -.757E+01 0.987E+02 -.177E+02 0.672E+01 -.492E+01 0.178E+01 0.853E+00 -.192E-04 -.118E-04 -.183E-04
-.374E+02 -.614E+02 0.757E+02 0.405E+02 0.681E+02 -.787E+02 -.314E+01 -.670E+01 0.301E+01 0.628E-04 0.126E-03 -.723E-04
0.146E+02 -.503E+01 -.815E+02 -.146E+02 0.414E+01 0.867E+02 0.786E-01 0.884E+00 -.530E+01 -.288E-04 0.275E-04 -.404E-05
0.420E+02 0.263E+02 0.494E+01 -.452E+02 -.301E+02 -.722E+01 0.310E+01 0.379E+01 0.232E+01 -.217E-04 0.783E-06 -.931E-05
0.416E+02 -.643E+02 -.939E+01 -.438E+02 0.691E+02 0.849E+01 0.224E+01 -.475E+01 0.906E+00 -.207E-04 0.327E-05 0.258E-05
0.113E+02 -.817E+02 0.140E+02 -.115E+02 0.866E+02 -.161E+02 0.184E+00 -.492E+01 0.212E+01 -.584E-05 0.165E-04 -.593E-05
0.429E+01 -.354E+02 -.733E+02 -.404E+01 0.360E+02 0.786E+02 -.229E+00 -.568E+00 -.531E+01 -.336E-05 -.802E-05 0.798E-04
0.621E+02 -.146E+02 -.463E+00 -.668E+02 0.123E+02 -.624E+00 0.475E+01 0.231E+01 0.108E+01 -.483E-04 -.389E-04 -.217E-07
-.332E+02 -.890E+02 0.870E+02 0.350E+02 0.953E+02 -.920E+02 -.182E+01 -.628E+01 0.506E+01 0.734E-05 0.210E-04 -.659E-04
-.365E+02 -.903E+02 -.715E+02 0.368E+02 0.964E+02 0.773E+02 -.290E+00 -.606E+01 -.574E+01 -.207E-04 0.535E-04 0.888E-04
-.462E+02 0.150E+02 0.512E+02 0.469E+02 -.152E+02 -.541E+02 -.702E+00 0.158E+00 0.297E+01 -.124E-04 -.250E-04 -.154E-04
-.710E+02 0.257E+02 -.191E+02 0.735E+02 -.266E+02 0.208E+02 -.244E+01 0.839E+00 -.171E+01 0.282E-04 0.395E-05 -.953E-04
0.375E+02 0.434E+02 -.315E+00 -.401E+02 -.448E+02 0.130E+01 0.263E+01 0.131E+01 -.968E+00 0.342E-04 -.404E-05 -.482E-04
0.710E+01 0.105E+01 0.521E+02 -.764E+01 0.721E+00 -.545E+02 0.547E+00 -.178E+01 0.247E+01 0.191E-04 -.481E-04 0.182E-04
0.373E+02 -.269E+01 -.280E+02 -.397E+02 0.474E+01 0.282E+02 0.234E+01 -.203E+01 -.262E+00 -.117E-03 0.324E-04 -.108E-03
0.180E+02 0.570E+02 -.252E+02 -.191E+02 -.599E+02 0.257E+02 0.105E+01 0.289E+01 -.431E+00 -.698E-04 -.782E-04 -.124E-03
-.260E+02 -.600E+02 -.551E+02 0.274E+02 0.684E+02 0.571E+02 -.114E+01 -.746E+01 -.175E+01 0.666E-04 0.392E-03 0.421E-04
-.763E+02 0.595E+02 -.453E+02 0.834E+02 -.649E+02 0.472E+02 -.610E+01 0.470E+01 -.162E+01 0.317E-03 -.223E-03 0.210E-04
-.701E+02 0.119E+02 0.644E+02 0.751E+02 -.104E+02 -.689E+02 -.511E+01 -.148E+01 0.468E+01 -.132E-03 -.124E-04 0.118E-03
-.347E+02 0.827E+02 -.318E+02 0.364E+02 -.875E+02 0.355E+02 -.188E+01 0.520E+01 -.406E+01 -.618E-04 0.152E-03 -.107E-03
-----------------------------------------------------------------------------------------------
0.401E+02 -.589E+02 -.343E+02 -.497E-13 0.213E-12 0.163E-12 -.401E+02 0.589E+02 0.343E+02 -.488E-03 -.164E-02 -.118E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23911 10.56401 4.70871 0.027472 -0.008165 0.024245
7.78763 7.95311 3.98855 0.007861 0.017879 -0.005017
3.88594 9.14224 3.22996 -0.006528 -0.003037 -0.005395
19.59133 12.76314 7.47544 -0.009393 -0.024330 0.001887
16.71031 11.59947 7.53854 -0.065567 -0.016674 0.003361
18.07587 15.49800 7.47082 0.009106 0.017284 -0.014462
7.85362 9.81691 4.08461 -0.057702 -0.020225 -0.104308
4.83875 10.73231 3.49719 0.001858 0.000648 -0.011623
10.59886 10.81388 5.23259 -0.092918 -0.056941 -0.037566
13.25629 9.50820 5.21372 -0.020373 0.020274 0.030677
11.02768 8.46445 7.09458 -0.039432 0.000450 -0.024823
18.40494 11.48567 6.77183 0.065657 -0.047306 0.088033
19.50891 14.49083 6.79941 0.089278 0.112979 0.084158
19.30063 8.42827 6.71362 0.028643 -0.056132 -0.098078
17.35211 6.39823 5.65273 -0.232705 0.128114 -0.147938
17.18026 7.30548 8.56219 0.697744 0.158670 0.615376
8.21941 10.45165 2.60032 0.082932 -0.038276 0.083616
9.05450 10.23114 5.13901 0.090191 0.050339 0.053587
5.57017 11.25307 2.08244 -0.008951 -0.000436 0.018261
3.78251 11.95264 3.91648 0.006331 0.017554 -0.016654
18.28619 11.65223 5.13102 0.039532 0.072653 -0.070612
19.00531 9.99027 7.12497 -0.045746 0.049371 0.007752
19.40374 14.26542 5.14434 -0.031891 0.043604 -0.088416
20.93437 15.32787 7.04055 -0.065019 -0.083109 -0.066308
11.63618 9.55294 5.85380 -0.016999 -0.063180 0.033069
10.14584 9.21437 8.37651 0.117700 0.084131 0.070082
13.88082 11.11665 5.27803 0.061566 0.033259 0.029096
17.93767 7.38117 6.97482 0.008001 0.110115 0.212365
18.27707 7.69779 9.88263 -1.880206 -0.463972 -1.193924
18.37842 5.14632 5.07550 0.452710 -0.560977 0.170135
5.88870 9.99570 5.58801 0.009673 0.012181 -0.004106
6.47655 11.58209 5.06649 -0.006068 -0.005485 -0.000507
7.46624 10.88607 2.15163 -0.066087 0.008920 -0.025489
7.62968 7.48900 4.97275 -0.007810 -0.000474 0.019946
8.73794 7.57150 3.58623 0.008039 -0.017922 -0.006385
6.98448 7.62038 3.31387 -0.007098 -0.014314 -0.002103
3.09199 9.27197 2.47831 0.001487 -0.000514 -0.000766
3.41529 8.79292 4.16264 -0.001585 0.000417 -0.001356
4.55148 8.33964 2.87758 -0.002569 0.006252 -0.000181
5.01007 11.71594 1.43999 -0.009039 0.014911 -0.021573
2.92791 11.70053 4.29599 -0.031752 -0.006355 0.011518
11.09357 11.21808 3.89117 0.012420 0.022443 -0.052465
10.55965 11.98533 6.15143 -0.011215 0.025125 0.033750
13.98945 8.47649 6.00896 0.029666 -0.030166 0.015943
13.31915 9.14217 3.76979 -0.027049 -0.032363 -0.047936
10.08475 7.48087 6.48641 0.012951 0.006836 0.008607
12.21301 7.77740 7.67889 -0.001002 0.009639 0.008750
9.19984 9.54642 8.20408 -0.025794 -0.005443 -0.012990
10.62364 9.83542 9.03149 -0.061257 -0.088436 -0.088274
14.61434 11.39247 4.62848 0.015395 0.005156 -0.048283
14.02821 11.56382 6.18023 -0.010602 0.019830 0.018723
19.45836 12.78702 8.57045 0.036852 0.023227 0.008863
20.61523 12.39649 7.28818 0.027414 -0.007485 0.008875
18.67980 12.48279 4.78521 -0.037796 -0.062146 0.042544
16.70573 11.42237 8.62506 0.050209 -0.000501 -0.038999
16.08008 10.83110 7.06622 -0.082605 0.008746 0.038602
16.25378 12.58338 7.34837 -0.014791 -0.013918 -0.000059
18.04977 16.50795 7.03082 0.005486 -0.027065 0.004472
18.13829 15.61057 8.56571 0.018160 -0.008752 -0.029262
17.11190 15.01588 7.24840 0.006590 -0.006514 -0.010783
19.61799 15.01941 4.57027 -0.007783 -0.048129 0.044577
20.93899 16.02465 7.71166 -0.001874 0.065167 0.063039
19.63990 8.32515 5.25730 -0.001008 -0.003079 0.055989
20.47671 8.01977 7.53343 -0.005573 -0.023009 0.003045
16.09268 5.76759 6.14743 0.024453 0.006117 0.012273
17.10113 7.25989 4.46011 0.003892 -0.011889 0.031292
16.06816 8.28828 8.68318 -0.041806 0.022130 -0.019264
16.68755 5.91295 8.75525 -0.021509 -0.010706 -0.008912
18.43579 8.65488 10.09837 0.276678 0.946704 0.284879
19.05257 7.11538 10.07687 1.051215 -0.643698 0.287262
19.12455 5.36485 4.41283 -0.140668 -0.011286 0.095309
18.67100 4.37377 5.69265 -0.179391 0.401281 -0.319143
-----------------------------------------------------------------------------------
total drift: 0.028058 -0.060815 0.018498
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4420502472 eV
energy without entropy= -383.4913212191 energy(sigma->0) = -383.45847390
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.177
2 0.672 1.505 0.017 2.195
3 0.672 1.504 0.017 2.192
4 0.672 1.496 0.013 2.181
5 0.673 1.507 0.017 2.196
6 0.671 1.502 0.017 2.191
7 0.667 0.960 0.334 1.961
8 0.673 0.959 0.318 1.950
9 0.678 0.962 0.266 1.906
10 0.680 0.987 0.239 1.905
11 0.679 0.980 0.234 1.893
12 0.666 0.963 0.337 1.966
13 0.672 0.958 0.317 1.948
14 0.673 0.964 0.275 1.912
15 0.679 0.986 0.241 1.906
16 0.678 0.966 0.225 1.869
17 1.243 2.951 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.948 0.010 4.202
22 1.234 2.977 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.195 0.006 3.175
26 0.964 2.231 0.014 3.209
27 0.966 2.233 0.014 3.213
28 0.974 2.197 0.006 3.177
29 0.961 2.255 0.015 3.230
30 0.964 2.226 0.014 3.204
31 0.159 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 0.164
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 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 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 0.152 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 0.160 0.004 0.000 0.164
50 0.160 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 0.148 0.006 0.000 0.154
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 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.156 0.006 0.000 0.162
63 0.151 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.151 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 0.167 0.004 0.000 0.172
70 0.169 0.005 0.000 0.174
71 0.160 0.004 0.000 0.164
72 0.158 0.004 0.000 0.162
--------------------------------------------------
tot 33.11 55.78 3.03 91.92
total amount of memory used by VASP MPI-rank0 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. 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): 683.181
User time (sec): 609.369
System time (sec): 73.812
Elapsed time (sec): 684.983
Maximum memory used (kb): 1279112.
Average memory used (kb): N/A
Minor page faults: 457499
Major page faults: 0
Voluntary context switches: 12937