iterations/neb0_image03_iter57_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 09:59:01
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 1.11 8 1.86 7 1.89
2 0.260 0.397 0.266- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.130 0.457 0.215- 37 1.10 39 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 0.558 0.580 0.504- 55 1.10 56 1.10 57 1.10 12 1.86
6 0.603 0.775 0.498- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 18 1.65 17 1.65 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 1.48 43 1.50 18 1.65 25 1.74
10 0.442 0.475 0.347- 44 1.49 45 1.50 27 1.73 25 1.74
11 0.368 0.423 0.473- 46 1.50 47 1.50 26 1.73 25 1.75
12 0.614 0.575 0.452- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.650 0.725 0.453- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 63 1.49 64 1.50 22 1.65 28 1.73
15 0.578 0.320 0.376- 66 1.48 65 1.49 30 1.73 28 1.78
16 0.573 0.365 0.570- 68 1.49 67 1.50 29 1.73 28 1.74
17 0.274 0.521 0.173- 33 0.98 7 1.65
18 0.302 0.512 0.342- 7 1.65 9 1.65
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.262- 41 0.97 8 1.67
21 0.609 0.583 0.343- 54 0.97 12 1.65
22 0.634 0.500 0.475- 14 1.65 12 1.65
23 0.647 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.767 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.74 11 1.75
26 0.338 0.461 0.559- 49 1.01 48 1.02 11 1.73
27 0.462 0.556 0.350- 51 1.02 50 1.02 10 1.73
28 0.598 0.370 0.466- 14 1.73 16 1.74 15 1.78
29 0.608 0.385 0.657- 69 1.03 70 1.05 16 1.73
30 0.612 0.257 0.338- 72 1.01 71 1.02 15 1.73
31 0.196 0.500 0.373- 1 1.10
32 0.216 0.579 0.337- 1 1.11
33 0.249 0.544 0.143- 17 0.98
34 0.254 0.374 0.332- 2 1.10
35 0.291 0.378 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 0.277- 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 0.287- 20 0.97
42 0.370 0.561 0.260- 9 1.48
43 0.352 0.599 0.411- 9 1.50
44 0.466 0.424 0.400- 10 1.49
45 0.444 0.456 0.251- 10 1.50
46 0.336 0.374 0.432- 11 1.50
47 0.407 0.389 0.512- 11 1.50
48 0.307 0.477 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.01
50 0.487 0.569 0.308- 27 1.02
51 0.466 0.579 0.410- 27 1.02
52 0.649 0.640 0.571- 4 1.10
53 0.688 0.620 0.486- 4 1.10
54 0.622 0.624 0.319- 21 0.97
55 0.558 0.572 0.577- 5 1.10
56 0.537 0.541 0.473- 5 1.10
57 0.542 0.629 0.490- 5 1.10
58 0.602 0.826 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 0.304- 23 0.97
62 0.698 0.802 0.514- 24 0.97
63 0.655 0.416 0.351- 14 1.49
64 0.683 0.401 0.503- 14 1.50
65 0.536 0.289 0.410- 15 1.49
66 0.570 0.363 0.298- 15 1.48
67 0.535 0.414 0.579- 16 1.50
68 0.556 0.296 0.584- 16 1.49
69 0.614 0.434 0.674- 29 1.03
70 0.636 0.355 0.672- 29 1.05
71 0.637 0.268 0.294- 30 1.02
72 0.622 0.219 0.378- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.208105310 0.528147090 0.313755590
0.259518990 0.397429610 0.266216760
0.129522800 0.457177390 0.215287490
0.653471970 0.638378370 0.498322050
0.557548200 0.579798700 0.504066480
0.602576190 0.775043060 0.497682840
0.261977930 0.490645120 0.272217660
0.161415130 0.536568160 0.233135730
0.353367890 0.540524170 0.348781660
0.441580530 0.475107310 0.347098030
0.367604480 0.423435390 0.472785890
0.613787460 0.574655890 0.451985240
0.650485810 0.724960290 0.453197510
0.643438440 0.421370130 0.447146660
0.578140910 0.320055700 0.375893970
0.572673320 0.364945740 0.570433760
0.273933920 0.521431700 0.172941160
0.301850740 0.511720420 0.342168040
0.185711420 0.562786370 0.138836480
0.126268730 0.597602740 0.261648140
0.609002270 0.583069860 0.342760110
0.633952020 0.499758030 0.475284950
0.647181970 0.713324200 0.342697160
0.697850120 0.766888190 0.469266660
0.387792870 0.477560470 0.390400340
0.338271570 0.460542620 0.558531060
0.462010270 0.555837660 0.350032460
0.598021590 0.369659750 0.466087830
0.608215230 0.384787310 0.657355030
0.612463680 0.256812160 0.338216950
0.196465180 0.499965560 0.372523690
0.216075790 0.579075710 0.337469190
0.248891960 0.544050630 0.143288660
0.254151220 0.374113800 0.331828270
0.291176110 0.378151640 0.239392520
0.232738950 0.380900450 0.221163360
0.103148730 0.463846720 0.165164510
0.113763860 0.439882650 0.277445260
0.151573820 0.416878490 0.191873040
0.166953660 0.585960580 0.096087390
0.097699080 0.584704900 0.286616220
0.369934710 0.561291890 0.259789060
0.351911190 0.599277230 0.410671490
0.466352530 0.424006250 0.399747470
0.443571180 0.456034630 0.250647240
0.336212350 0.373880430 0.432457670
0.407183570 0.388747000 0.511988440
0.306622150 0.477064180 0.546709410
0.353881910 0.491739490 0.601806320
0.487169310 0.569095930 0.308043350
0.466190280 0.578564750 0.410007850
0.648992370 0.639682780 0.571329230
0.687701830 0.620435200 0.485866000
0.622356930 0.623828120 0.319220060
0.557591140 0.571802110 0.576577290
0.536738860 0.540780890 0.473316200
0.541872420 0.628703910 0.490458940
0.601603720 0.825512760 0.468524200
0.604731030 0.780668710 0.570626140
0.570426540 0.750898840 0.483098970
0.654009750 0.750915410 0.304487330
0.697926440 0.801815400 0.514452720
0.654600870 0.416300030 0.350911400
0.682592550 0.400993830 0.502519770
0.536330320 0.288800060 0.410264890
0.569958820 0.363267970 0.297748040
0.535292960 0.413973540 0.579414750
0.556380440 0.295510060 0.583889600
0.614383460 0.434171810 0.673808580
0.635903370 0.354877820 0.672384720
0.637047580 0.268301120 0.293742270
0.621827270 0.218805780 0.378212920
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)
0.20810531 0.52814709 0.31375559
0.25951899 0.39742961 0.26621676
0.12952280 0.45717739 0.21528749
0.65347197 0.63837837 0.49832205
0.55754820 0.57979870 0.50406648
0.60257619 0.77504306 0.49768284
0.26197793 0.49064512 0.27221766
0.16141513 0.53656816 0.23313573
0.35336789 0.54052417 0.34878166
0.44158053 0.47510731 0.34709803
0.36760448 0.42343539 0.47278589
0.61378746 0.57465589 0.45198524
0.65048581 0.72496029 0.45319751
0.64343844 0.42137013 0.44714666
0.57814091 0.32005570 0.37589397
0.57267332 0.36494574 0.57043376
0.27393392 0.52143170 0.17294116
0.30185074 0.51172042 0.34216804
0.18571142 0.56278637 0.13883648
0.12626873 0.59760274 0.26164814
0.60900227 0.58306986 0.34276011
0.63395202 0.49975803 0.47528495
0.64718197 0.71332420 0.34269716
0.69785012 0.76688819 0.46926666
0.38779287 0.47756047 0.39040034
0.33827157 0.46054262 0.55853106
0.46201027 0.55583766 0.35003246
0.59802159 0.36965975 0.46608783
0.60821523 0.38478731 0.65735503
0.61246368 0.25681216 0.33821695
0.19646518 0.49996556 0.37252369
0.21607579 0.57907571 0.33746919
0.24889196 0.54405063 0.14328866
0.25415122 0.37411380 0.33182827
0.29117611 0.37815164 0.23939252
0.23273895 0.38090045 0.22116336
0.10314873 0.46384672 0.16516451
0.11376386 0.43988265 0.27744526
0.15157382 0.41687849 0.19187304
0.16695366 0.58596058 0.09608739
0.09769908 0.58470490 0.28661622
0.36993471 0.56129189 0.25978906
0.35191119 0.59927723 0.41067149
0.46635253 0.42400625 0.39974747
0.44357118 0.45603463 0.25064724
0.33621235 0.37388043 0.43245767
0.40718357 0.38874700 0.51198844
0.30662215 0.47706418 0.54670941
0.35388191 0.49173949 0.60180632
0.48716931 0.56909593 0.30804335
0.46619028 0.57856475 0.41000785
0.64899237 0.63968278 0.57132923
0.68770183 0.62043520 0.48586600
0.62235693 0.62382812 0.31922006
0.55759114 0.57180211 0.57657729
0.53673886 0.54078089 0.47331620
0.54187242 0.62870391 0.49045894
0.60160372 0.82551276 0.46852420
0.60473103 0.78066871 0.57062614
0.57042654 0.75089884 0.48309897
0.65400975 0.75091541 0.30448733
0.69792644 0.80181540 0.51445272
0.65460087 0.41630003 0.35091140
0.68259255 0.40099383 0.50251977
0.53633032 0.28880006 0.41026489
0.56995882 0.36326797 0.29774804
0.53529296 0.41397354 0.57941475
0.55638044 0.29551006 0.58388960
0.61438346 0.43417181 0.67380858
0.63590337 0.35487782 0.67238472
0.63704758 0.26830112 0.29374227
0.62182727 0.21880578 0.37821292
position of ions in cartesian coordinates (Angst):
6.24315930 10.56294180 4.70633385
7.78556970 7.94859220 3.99325140
3.88568400 9.14354780 3.22931235
19.60415910 12.76756740 7.47483075
16.72644600 11.59597400 7.56099720
18.07728570 15.50086120 7.46524260
7.85933790 9.81290240 4.08326490
4.84245390 10.73136320 3.49703595
10.60103670 10.81048340 5.23172490
13.24741590 9.50214620 5.20647045
11.02813440 8.46870780 7.09178835
18.41362380 11.49311780 6.77977860
19.51457430 14.49920580 6.79796265
19.30315320 8.42740260 6.70719990
17.34422730 6.40111400 5.63840955
17.18019960 7.29891480 8.55650640
8.21801760 10.42863400 2.59411740
9.05552220 10.23440840 5.13252060
5.57134260 11.25572740 2.08254720
3.78806190 11.95205480 3.92472210
18.27006810 11.66139720 5.14140165
19.01856060 9.99516060 7.12927425
19.41545910 14.26648400 5.14045740
20.93550360 15.33776380 7.03899990
11.63378610 9.55120940 5.85600510
10.14814710 9.21085240 8.37796590
13.86030810 11.11675320 5.25048690
17.94064770 7.39319500 6.99131745
18.24645690 7.69574620 9.86032545
18.37391040 5.13624320 5.07325425
5.89395540 9.99931120 5.58785535
6.48227370 11.58151420 5.06203785
7.46675880 10.88101260 2.14932990
7.62453660 7.48227600 4.97742405
8.73528330 7.56303280 3.59088780
6.98216850 7.61800900 3.31745040
3.09446190 9.27693440 2.47746765
3.41291580 8.79765300 4.16167890
4.54721460 8.33756980 2.87809560
5.00860980 11.71921160 1.44131085
2.93097240 11.69409800 4.29924330
11.09804130 11.22583780 3.89683590
10.55733570 11.98554460 6.16007235
13.99057590 8.48012500 5.99621205
13.30713540 9.12069260 3.75970860
10.08637050 7.47760860 6.48686505
12.21550710 7.77494000 7.67982660
9.19866450 9.54128360 8.20064115
10.61645730 9.83478980 9.02709480
14.61507930 11.38191860 4.62065025
13.98570840 11.57129500 6.15011775
19.46977110 12.79365560 8.56993845
20.63105490 12.40870400 7.28799000
18.67070790 12.47656240 4.78830090
16.72773420 11.43604220 8.64865935
16.10216580 10.81561780 7.09974300
16.25617260 12.57407820 7.35688410
18.04811160 16.51025520 7.02786300
18.14193090 15.61337420 8.55939210
17.11279620 15.01797680 7.24648455
19.62029250 15.01830820 4.56730995
20.93779320 16.03630800 7.71679080
19.63802610 8.32600060 5.26367100
20.47777650 8.01987660 7.53779655
16.08990960 5.77600120 6.15397335
17.09876460 7.26535940 4.46622060
16.05878880 8.27947080 8.69122125
16.69141320 5.91020120 8.75834400
18.43150380 8.68343620 10.10712870
19.07710110 7.09755640 10.08577080
19.11142740 5.36602240 4.40613405
18.65481810 4.37611560 5.67319380
--------------------------------------------------------------------------------------------------------
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 2392
Maximum index for augmentation-charges 1419 (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) : 0.1447490E+04 (-0.4419321E+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 = 14171.63649116
-Hartree energ DENC = -19691.11960519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76084130
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00285132
eigenvalues EBANDS = -1102.63466723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.49016090 eV
energy without entropy = 1447.49301222 energy(sigma->0) = 1447.49111134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223546E+04 (-0.1147480E+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 = 14171.63649116
-Hartree energ DENC = -19691.11960519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76084130
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05226764
eigenvalues EBANDS = -2326.23534156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 223.94460553 eV
energy without entropy = 223.89233789 energy(sigma->0) = 223.92718298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5866029E+03 (-0.5834141E+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 = 14171.63649116
-Hartree energ DENC = -19691.11960519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76084130
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03667069
eigenvalues EBANDS = -2912.82265339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.65830325 eV
energy without entropy = -362.69497394 energy(sigma->0) = -362.67052681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7062692E+02 (-0.7038528E+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 = 14171.63649116
-Hartree energ DENC = -19691.11960519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76084130
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03900528
eigenvalues EBANDS = -2983.45190966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.28522492 eV
energy without entropy = -433.32423021 energy(sigma->0) = -433.29822669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1589104E+01 (-0.1586482E+01)
number of electron 183.9999951 magnetization
augmentation part 8.2768356 magnetization
Broyden mixing:
rms(total) = 0.42586E+01 rms(broyden)= 0.42561E+01
rms(prec ) = 0.44185E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.63649116
-Hartree energ DENC = -19691.11960519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.76084130
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03918662
eigenvalues EBANDS = -2985.04119515
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.87432908 eV
energy without entropy = -434.91351570 energy(sigma->0) = -434.88739129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4585685E+02 (-0.1477517E+02)
number of electron 183.9999967 magnetization
augmentation part 6.3829907 magnetization
Broyden mixing:
rms(total) = 0.20810E+01 rms(broyden)= 0.20802E+01
rms(prec ) = 0.21194E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
1.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.63649116
-Hartree energ DENC = -20119.52641873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.04212398
PAW double counting = 10124.25374456 -9978.75658689
entropy T*S EENTRO = 0.05558814
eigenvalues EBANDS = -2530.96413071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01748289 eV
energy without entropy = -389.07307103 energy(sigma->0) = -389.03601227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3459838E+01 (-0.1280072E+01)
number of electron 183.9999967 magnetization
augmentation part 6.0931013 magnetization
Broyden mixing:
rms(total) = 0.10397E+01 rms(broyden)= 0.10395E+01
rms(prec ) = 0.10650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2833
1.2833 1.2833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.63649116
-Hartree energ DENC = -20261.86646403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.21656729
PAW double counting = 15021.77464992 -14876.99378786
entropy T*S EENTRO = 0.02945205
eigenvalues EBANDS = -2392.59625883
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.55764470 eV
energy without entropy = -385.58709675 energy(sigma->0) = -385.56746205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1462732E+01 (-0.2312883E+00)
number of electron 183.9999967 magnetization
augmentation part 6.1892742 magnetization
Broyden mixing:
rms(total) = 0.43962E+00 rms(broyden)= 0.43953E+00
rms(prec ) = 0.45948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4600
2.2420 1.0690 1.0690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.63649116
-Hartree energ DENC = -20334.86315106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.18938038
PAW double counting = 17215.46300268 -17070.89011428
entropy T*S EENTRO = 0.04497574
eigenvalues EBANDS = -2321.91720340
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.09491319 eV
energy without entropy = -384.13988893 energy(sigma->0) = -384.10990511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5329876E+00 (-0.1939408E+00)
number of electron 183.9999967 magnetization
augmentation part 6.1625197 magnetization
Broyden mixing:
rms(total) = 0.15120E+00 rms(broyden)= 0.15101E+00
rms(prec ) = 0.16974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2908
2.2927 1.0529 0.9641 0.8535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.63649116
-Hartree energ DENC = -20415.92048766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.30716332
PAW double counting = 18873.09111770 -18728.82025823
entropy T*S EENTRO = 0.03542903
eigenvalues EBANDS = -2244.13308648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56192557 eV
energy without entropy = -383.59735460 energy(sigma->0) = -383.57373524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8982934E-01 (-0.2901358E-01)
number of electron 183.9999966 magnetization
augmentation part 6.1536840 magnetization
Broyden mixing:
rms(total) = 0.10273E+00 rms(broyden)= 0.10258E+00
rms(prec ) = 0.11942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1947
2.3016 1.1441 0.9448 0.7915 0.7915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.63649116
-Hartree energ DENC = -20433.19349364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.80288710
PAW double counting = 18979.87437924 -18835.58314325
entropy T*S EENTRO = 0.04327894
eigenvalues EBANDS = -2227.29420137
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47209623 eV
energy without entropy = -383.51537516 energy(sigma->0) = -383.48652254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2739876E-01 (-0.7433696E-02)
number of electron 183.9999967 magnetization
augmentation part 6.1491182 magnetization
Broyden mixing:
rms(total) = 0.11363E+00 rms(broyden)= 0.11337E+00
rms(prec ) = 0.13085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1417
2.2589 1.2811 1.0341 1.0341 0.8974 0.3444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.63649116
-Hartree energ DENC = -20443.83371707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.03091262
PAW double counting = 19004.68627290 -18860.36394492
entropy T*S EENTRO = 0.05246292
eigenvalues EBANDS = -2216.89488066
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44469747 eV
energy without entropy = -383.49716039 energy(sigma->0) = -383.46218511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1938112E-01 (-0.2915815E-01)
number of electron 183.9999967 magnetization
augmentation part 6.1524961 magnetization
Broyden mixing:
rms(total) = 0.89202E-01 rms(broyden)= 0.88817E-01
rms(prec ) = 0.10345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0825
2.2370 1.4746 1.0134 1.0134 0.7673 0.7673 0.3046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.63649116
-Hartree energ DENC = -20454.99940328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20413544
PAW double counting = 18994.26268479 -18849.89769194
entropy T*S EENTRO = 0.05391274
eigenvalues EBANDS = -2205.92715086
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42531635 eV
energy without entropy = -383.47922910 energy(sigma->0) = -383.44328727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1264766E-01 (-0.1125941E-01)
number of electron 183.9999966 magnetization
augmentation part 6.1466234 magnetization
Broyden mixing:
rms(total) = 0.68496E-01 rms(broyden)= 0.68261E-01
rms(prec ) = 0.81918E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0749
2.0498 2.0498 1.0690 1.0690 0.8116 0.8116 0.3693 0.3693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.63649116
-Hartree energ DENC = -20463.00151433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36640744
PAW double counting = 18995.25778015 -18850.87798529
entropy T*S EENTRO = 0.05096987
eigenvalues EBANDS = -2198.08652330
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41266869 eV
energy without entropy = -383.46363857 energy(sigma->0) = -383.42965865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1478969E-01 (-0.4573047E-02)
number of electron 183.9999966 magnetization
augmentation part 6.1464643 magnetization
Broyden mixing:
rms(total) = 0.48727E-01 rms(broyden)= 0.48604E-01
rms(prec ) = 0.60830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1015
2.2487 2.2487 1.1924 1.1924 1.0324 0.6707 0.6707 0.3290 0.3290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.63649116
-Hartree energ DENC = -20476.70872614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57998103
PAW double counting = 18977.84415923 -18833.42771479
entropy T*S EENTRO = 0.05141314
eigenvalues EBANDS = -2184.61518822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39787900 eV
energy without entropy = -383.44929214 energy(sigma->0) = -383.41501672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1102729E-03 (-0.9431699E-02)
number of electron 183.9999968 magnetization
augmentation part 6.1454354 magnetization
Broyden mixing:
rms(total) = 0.59083E-01 rms(broyden)= 0.58875E-01
rms(prec ) = 0.66930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1126
2.6339 2.6339 1.0867 1.0867 0.9059 0.9059 0.8482 0.3663 0.3663 0.2921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.63649116
-Hartree energ DENC = -20489.82859424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.78298352
PAW double counting = 18968.30255329 -18823.86226989
entropy T*S EENTRO = 0.05030871
eigenvalues EBANDS = -2171.72116743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39798928 eV
energy without entropy = -383.44829799 energy(sigma->0) = -383.41475885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4630702E-02 (-0.7604619E-03)
number of electron 183.9999967 magnetization
augmentation part 6.1443699 magnetization
Broyden mixing:
rms(total) = 0.37027E-01 rms(broyden)= 0.37019E-01
rms(prec ) = 0.42933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1458
3.2478 2.5135 0.9896 0.9896 1.1023 1.1023 1.0351 0.4818 0.4818 0.3367
0.3235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.63649116
-Hartree energ DENC = -20499.68225878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91073966
PAW double counting = 18951.12894259 -18806.66752623
entropy T*S EENTRO = 0.04957524
eigenvalues EBANDS = -2162.01102780
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39335857 eV
energy without entropy = -383.44293382 energy(sigma->0) = -383.40988365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4820983E-02 (-0.6828564E-03)
number of electron 183.9999967 magnetization
augmentation part 6.1422000 magnetization
Broyden mixing:
rms(total) = 0.19427E-01 rms(broyden)= 0.19370E-01
rms(prec ) = 0.24020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1872
3.6207 2.4752 1.2685 1.2685 1.0139 1.0139 1.1048 0.7414 0.5254 0.5254
0.3731 0.3151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.63649116
-Hartree energ DENC = -20509.21509382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01869833
PAW double counting = 18936.98765510 -18792.51528110
entropy T*S EENTRO = 0.04923218
eigenvalues EBANDS = -2152.60158700
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39817956 eV
energy without entropy = -383.44741174 energy(sigma->0) = -383.41459028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1215533E-01 (-0.4105059E-03)
number of electron 183.9999967 magnetization
augmentation part 6.1411529 magnetization
Broyden mixing:
rms(total) = 0.18610E-01 rms(broyden)= 0.18527E-01
rms(prec ) = 0.21844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2522
4.1138 2.4391 2.0153 1.1671 1.1671 1.0217 1.0217 0.9326 0.6207 0.5476
0.5476 0.3679 0.3165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.63649116
-Hartree energ DENC = -20516.99814721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06807803
PAW double counting = 18924.75752035 -18780.28230677
entropy T*S EENTRO = 0.04834536
eigenvalues EBANDS = -2144.88202141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41033489 eV
energy without entropy = -383.45868025 energy(sigma->0) = -383.42645001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9933675E-02 (-0.2167619E-03)
number of electron 183.9999967 magnetization
augmentation part 6.1409710 magnetization
Broyden mixing:
rms(total) = 0.18447E-01 rms(broyden)= 0.18399E-01
rms(prec ) = 0.20294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2709
4.3802 2.5047 2.0618 1.4060 1.0175 1.0175 1.0543 1.0543 0.8001 0.8001
0.5071 0.5071 0.3640 0.3172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.63649116
-Hartree energ DENC = -20522.67417312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09731338
PAW double counting = 18920.56737072 -18776.09150418
entropy T*S EENTRO = 0.04892487
eigenvalues EBANDS = -2139.24639700
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42026856 eV
energy without entropy = -383.46919343 energy(sigma->0) = -383.43657685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5765007E-02 (-0.6123127E-04)
number of electron 183.9999967 magnetization
augmentation part 6.1413991 magnetization
Broyden mixing:
rms(total) = 0.10460E-01 rms(broyden)= 0.10455E-01
rms(prec ) = 0.11706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3366
5.0517 2.5393 2.3209 1.5794 1.0672 1.0672 1.1153 1.1153 0.8963 0.8963
0.6781 0.5195 0.5195 0.3649 0.3171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.63649116
-Hartree energ DENC = -20524.78019766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09625378
PAW double counting = 18920.47877550 -18776.00170670
entropy T*S EENTRO = 0.04871947
eigenvalues EBANDS = -2137.14607472
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42603357 eV
energy without entropy = -383.47475304 energy(sigma->0) = -383.44227339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7089384E-02 (-0.5042078E-04)
number of electron 183.9999967 magnetization
augmentation part 6.1410669 magnetization
Broyden mixing:
rms(total) = 0.61416E-02 rms(broyden)= 0.61363E-02
rms(prec ) = 0.69991E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4215
6.2158 2.9273 2.3390 1.6562 1.2186 1.2186 0.9945 0.9945 0.9489 0.9489
0.7834 0.7834 0.5162 0.5162 0.3647 0.3171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.63649116
-Hartree energ DENC = -20527.18639136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10174100
PAW double counting = 18924.51532221 -18780.03821056
entropy T*S EENTRO = 0.04875093
eigenvalues EBANDS = -2134.75253192
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43312295 eV
energy without entropy = -383.48187388 energy(sigma->0) = -383.44937326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.4212062E-02 (-0.2043852E-04)
number of electron 183.9999967 magnetization
augmentation part 6.1411909 magnetization
Broyden mixing:
rms(total) = 0.22288E-02 rms(broyden)= 0.21990E-02
rms(prec ) = 0.27829E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4636
6.7406 3.1081 2.3309 1.8209 1.2536 1.2536 1.0141 1.0141 1.0765 1.0765
0.8653 0.8065 0.8065 0.5165 0.5165 0.3647 0.3171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.63649116
-Hartree energ DENC = -20528.50420301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10002773
PAW double counting = 18925.38734855 -18780.90933577
entropy T*S EENTRO = 0.04880396
eigenvalues EBANDS = -2133.43817323
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43733502 eV
energy without entropy = -383.48613898 energy(sigma->0) = -383.45360300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3811159E-02 (-0.2128616E-04)
number of electron 183.9999967 magnetization
augmentation part 6.1413079 magnetization
Broyden mixing:
rms(total) = 0.32155E-02 rms(broyden)= 0.32074E-02
rms(prec ) = 0.35906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4620
6.9801 3.1610 2.3597 1.8099 1.8099 1.0116 1.0116 1.0938 1.0938 0.9799
0.9799 0.8061 0.8061 0.6983 0.5163 0.5163 0.3647 0.3171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.63649116
-Hartree energ DENC = -20529.01978049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09535082
PAW double counting = 18927.58422557 -18783.10587499
entropy T*S EENTRO = 0.04884777
eigenvalues EBANDS = -2132.92211161
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44114618 eV
energy without entropy = -383.48999394 energy(sigma->0) = -383.45742877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1186157E-02 (-0.2643871E-05)
number of electron 183.9999967 magnetization
augmentation part 6.1412065 magnetization
Broyden mixing:
rms(total) = 0.20102E-02 rms(broyden)= 0.20097E-02
rms(prec ) = 0.22833E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5280
7.3632 3.2607 2.2915 2.2915 2.3427 1.1698 1.1698 0.9973 0.9973 1.1195
0.8525 0.8525 0.9001 0.9001 0.8091 0.5165 0.5165 0.3647 0.3171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.63649116
-Hartree energ DENC = -20529.17696590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09457183
PAW double counting = 18928.04225772 -18783.56386424
entropy T*S EENTRO = 0.04880394
eigenvalues EBANDS = -2132.76533243
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44233233 eV
energy without entropy = -383.49113628 energy(sigma->0) = -383.45860031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1688695E-02 (-0.8734282E-05)
number of electron 183.9999967 magnetization
augmentation part 6.1411530 magnetization
Broyden mixing:
rms(total) = 0.91906E-03 rms(broyden)= 0.91338E-03
rms(prec ) = 0.10961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5627
7.8295 4.1220 2.3460 2.3460 1.8579 1.2036 1.2036 1.0303 1.0303 1.1421
1.1421 0.9055 0.9055 0.8468 0.8468 0.7815 0.5164 0.5164 0.3647 0.3171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.63649116
-Hartree energ DENC = -20529.32086089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09123278
PAW double counting = 18928.22441257 -18783.74578174
entropy T*S EENTRO = 0.04875827
eigenvalues EBANDS = -2132.61997877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44402103 eV
energy without entropy = -383.49277930 energy(sigma->0) = -383.46027378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.7058660E-03 (-0.2622881E-05)
number of electron 183.9999967 magnetization
augmentation part 6.1411164 magnetization
Broyden mixing:
rms(total) = 0.91427E-03 rms(broyden)= 0.91408E-03
rms(prec ) = 0.10254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6089
8.2001 4.3461 2.5305 2.5305 1.7535 1.7535 1.2192 1.2192 0.9987 0.9987
1.1322 1.1322 0.8399 0.8399 0.9295 0.8243 0.8243 0.5165 0.5165 0.3647
0.3171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.63649116
-Hartree energ DENC = -20529.40127589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08993226
PAW double counting = 18929.08857133 -18784.61011625
entropy T*S EENTRO = 0.04876931
eigenvalues EBANDS = -2132.53880441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44472689 eV
energy without entropy = -383.49349621 energy(sigma->0) = -383.46098333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3094704E-03 (-0.8876704E-06)
number of electron 183.9999967 magnetization
augmentation part 6.1410824 magnetization
Broyden mixing:
rms(total) = 0.63664E-03 rms(broyden)= 0.63418E-03
rms(prec ) = 0.72091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6429
8.2145 5.0493 2.4999 2.4999 2.1766 2.1766 1.1196 1.1196 1.1409 1.1409
0.9956 0.9956 1.0302 0.8478 0.8478 0.9431 0.8157 0.8157 0.5165 0.5165
0.3647 0.3171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.63649116
-Hartree energ DENC = -20529.42341716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08935650
PAW double counting = 18928.76054157 -18784.28209389
entropy T*S EENTRO = 0.04876071
eigenvalues EBANDS = -2132.51638085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44503636 eV
energy without entropy = -383.49379707 energy(sigma->0) = -383.46128993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2426405E-03 (-0.1030093E-05)
number of electron 183.9999967 magnetization
augmentation part 6.1410632 magnetization
Broyden mixing:
rms(total) = 0.31497E-03 rms(broyden)= 0.31271E-03
rms(prec ) = 0.35952E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6233
8.3402 5.1170 2.5596 2.5596 2.1193 2.1193 1.1600 1.1600 1.1517 1.1517
1.0066 1.0066 0.9903 0.9903 0.8487 0.8487 0.8454 0.8231 0.8231 0.5165
0.5165 0.3647 0.3171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.63649116
-Hartree energ DENC = -20529.42650493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08902088
PAW double counting = 18928.60244387 -18784.12416226
entropy T*S EENTRO = 0.04877016
eigenvalues EBANDS = -2132.51304350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44527900 eV
energy without entropy = -383.49404917 energy(sigma->0) = -383.46153572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4904806E-04 (-0.2184207E-06)
number of electron 183.9999967 magnetization
augmentation part 6.1410684 magnetization
Broyden mixing:
rms(total) = 0.18933E-03 rms(broyden)= 0.18898E-03
rms(prec ) = 0.23128E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6251
8.3872 5.3682 2.6747 2.6747 1.8956 1.8956 1.3680 1.3680 1.2012 1.2012
0.9983 0.9983 1.0158 1.0158 1.0785 0.8579 0.8579 0.8192 0.8192 0.7934
0.5165 0.5165 0.3647 0.3171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.63649116
-Hartree energ DENC = -20529.43392964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08893195
PAW double counting = 18928.50199518 -18784.02362914
entropy T*S EENTRO = 0.04877262
eigenvalues EBANDS = -2132.50566578
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44532805 eV
energy without entropy = -383.49410067 energy(sigma->0) = -383.46158559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6332392E-04 (-0.2376760E-06)
number of electron 183.9999967 magnetization
augmentation part 6.1410768 magnetization
Broyden mixing:
rms(total) = 0.22366E-03 rms(broyden)= 0.22345E-03
rms(prec ) = 0.24960E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6420
8.5388 5.7025 2.9855 2.4687 1.9188 1.9188 1.9121 1.1180 1.1180 1.1744
1.1744 1.0713 1.0713 1.0122 1.0122 0.3171 0.3647 0.5165 0.5165 0.8526
0.8526 0.9553 0.8258 0.8258 0.8251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.63649116
-Hartree energ DENC = -20529.43821662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08882691
PAW double counting = 18928.36114893 -18783.88273808
entropy T*S EENTRO = 0.04877416
eigenvalues EBANDS = -2132.50138344
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44539138 eV
energy without entropy = -383.49416554 energy(sigma->0) = -383.46164943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4851110E-04 (-0.1264090E-06)
number of electron 183.9999967 magnetization
augmentation part 6.1410832 magnetization
Broyden mixing:
rms(total) = 0.13313E-03 rms(broyden)= 0.13309E-03
rms(prec ) = 0.15086E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6752
8.6178 6.0826 3.3309 2.4908 2.3399 1.9123 1.9123 1.3271 1.3271 1.1495
1.1495 0.9979 0.9979 1.0658 1.0658 0.3171 0.3647 0.5165 0.5165 0.8519
0.8519 0.9948 0.8770 0.8770 0.8102 0.8102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.63649116
-Hartree energ DENC = -20529.44961917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08892528
PAW double counting = 18928.27858993 -18783.80022739
entropy T*S EENTRO = 0.04877260
eigenvalues EBANDS = -2132.49007790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44543989 eV
energy without entropy = -383.49421249 energy(sigma->0) = -383.46169742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2605235E-04 (-0.1455642E-06)
number of electron 183.9999967 magnetization
augmentation part 6.1410808 magnetization
Broyden mixing:
rms(total) = 0.13930E-03 rms(broyden)= 0.13923E-03
rms(prec ) = 0.15007E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7085
8.6924 6.3911 3.8101 2.6394 2.2746 2.2746 2.2728 1.1509 1.1509 1.1549
1.1549 1.0359 1.0359 0.9908 0.9908 0.3171 0.3647 0.5165 0.5165 1.0818
1.0818 1.0679 0.8561 0.8561 0.8204 0.8204 0.8099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.63649116
-Hartree energ DENC = -20529.45675531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08898827
PAW double counting = 18928.22854372 -18783.75021593
entropy T*S EENTRO = 0.04877393
eigenvalues EBANDS = -2132.48299737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44546594 eV
energy without entropy = -383.49423987 energy(sigma->0) = -383.46172392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1873533E-04 (-0.6879385E-07)
number of electron 183.9999967 magnetization
augmentation part 6.1410788 magnetization
Broyden mixing:
rms(total) = 0.85078E-04 rms(broyden)= 0.84736E-04
rms(prec ) = 0.92356E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6998
8.8469 6.6244 4.1842 2.5144 2.5144 1.9073 1.9073 1.1838 1.1838 1.4111
1.2089 1.2089 1.1065 1.1065 0.9967 0.9967 0.3171 0.3647 0.5165 0.5165
0.8609 0.8609 0.9871 0.9871 0.8442 0.8442 0.7965 0.7965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.63649116
-Hartree energ DENC = -20529.46411096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08896997
PAW double counting = 18928.24527464 -18783.76691935
entropy T*S EENTRO = 0.04877128
eigenvalues EBANDS = -2132.47566701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44548468 eV
energy without entropy = -383.49425595 energy(sigma->0) = -383.46174177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3730927E-05 (-0.4983016E-07)
number of electron 183.9999967 magnetization
augmentation part 6.1410788 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14171.63649116
-Hartree energ DENC = -20529.46552456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08897318
PAW double counting = 18928.25290920 -18783.77454745
entropy T*S EENTRO = 0.04877094
eigenvalues EBANDS = -2132.47426647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44548841 eV
energy without entropy = -383.49425934 energy(sigma->0) = -383.46174539
--------------------------------------------------------------------------------------------------------
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 -57.5408 2 -57.3812 3 -57.9495 4 -57.6517 5 -57.5635
6 -58.0483 7 -93.0229 8 -93.4870 9 -93.0563 10 -92.7843
11 -92.7729 12 -93.1670 13 -93.5874 14 -93.1265 15 -92.8920
16 -92.8155 17 -79.3426 18 -79.7222 19 -80.4123 20 -80.2101
21 -79.5691 22 -79.7562 23 -80.4954 24 -80.2880 25 -72.0048
26 -72.2226 27 -72.2332 28 -71.9451 29 -72.2551 30 -72.3470
31 -41.6731 32 -41.5717 33 -43.3604 34 -41.1718 35 -41.1345
36 -41.2411 37 -41.7620 38 -41.7882 39 -41.7151 40 -44.7289
41 -44.6429 42 -39.7692 43 -39.7080 44 -39.7351 45 -39.7359
46 -39.6787 47 -39.7583 48 -42.8815 49 -42.9595 50 -42.8909
51 -42.9642 52 -41.7816 53 -41.6895 54 -43.6709 55 -41.3960
56 -41.3268 57 -41.4311 58 -41.8387 59 -41.8675 60 -41.8085
61 -44.8547 62 -44.6802 63 -40.0017 64 -39.7865 65 -39.8850
66 -39.9847 67 -39.7321 68 -39.8869 69 -42.7938 70 -42.6816
71 -43.0269 72 -43.1776
E-fermi : -5.2096 XC(G=0): -1.0347 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0586 2.00000
2 -24.9791 2.00000
3 -24.4965 2.00000
4 -24.4194 2.00000
5 -24.1751 2.00000
6 -24.0551 2.00000
7 -23.6444 2.00000
8 -23.5200 2.00000
9 -20.5471 2.00000
10 -20.5350 2.00000
11 -20.3311 2.00000
12 -20.2412 2.00000
13 -19.5818 2.00000
14 -19.5200 2.00000
15 -17.3101 2.00000
16 -17.2045 2.00000
17 -16.8225 2.00000
18 -16.6730 2.00000
19 -16.4059 2.00000
20 -16.2399 2.00000
21 -13.7047 2.00000
22 -13.5718 2.00000
23 -13.3612 2.00000
24 -13.2293 2.00000
25 -12.8215 2.00000
26 -12.7804 2.00000
27 -12.5425 2.00000
28 -12.4746 2.00000
29 -12.3122 2.00000
30 -12.1235 2.00000
31 -11.7494 2.00000
32 -11.6116 2.00000
33 -11.4960 2.00000
34 -11.3184 2.00000
35 -11.2791 2.00000
36 -11.1990 2.00000
37 -10.5623 2.00000
38 -10.5325 2.00000
39 -10.2658 2.00000
40 -10.1608 2.00000
41 -10.0188 2.00000
42 -9.9049 2.00000
43 -9.8580 2.00000
44 -9.7682 2.00000
45 -9.6634 2.00000
46 -9.6360 2.00000
47 -9.5337 2.00000
48 -9.4980 2.00000
49 -9.4507 2.00000
50 -9.3568 2.00000
51 -9.2918 2.00000
52 -9.1791 2.00000
53 -9.1285 2.00000
54 -9.0775 2.00000
55 -9.0616 2.00000
56 -8.9263 2.00000
57 -8.7949 2.00000
58 -8.7040 2.00000
59 -8.6274 2.00000
60 -8.6063 2.00000
61 -8.5016 2.00000
62 -8.4564 2.00000
63 -8.2493 2.00000
64 -8.1977 2.00000
65 -8.0873 2.00000
66 -8.0473 2.00000
67 -7.9239 2.00000
68 -7.8950 2.00000
69 -7.8524 2.00000
70 -7.7766 2.00000
71 -7.5799 2.00000
72 -7.4738 2.00000
73 -7.4620 2.00000
74 -7.3356 2.00000
75 -7.2483 2.00000
76 -7.1420 2.00000
77 -7.0670 2.00000
78 -6.9943 2.00000
79 -6.8849 2.00000
80 -6.8342 2.00000
81 -6.8064 2.00000
82 -6.7160 2.00000
83 -6.7030 2.00000
84 -6.5512 2.00000
85 -6.1111 2.00000
86 -6.0428 2.00000
87 -5.9289 2.00000
88 -5.8871 2.00002
89 -5.4199 2.05932
90 -5.3843 2.01289
91 -5.3828 2.01005
92 -5.3491 1.91772
93 -0.8435 -0.00000
94 -0.7494 -0.00000
95 -0.4109 -0.00000
96 -0.3382 -0.00000
97 -0.2140 -0.00000
98 -0.1191 -0.00000
99 -0.0505 -0.00000
100 -0.0255 -0.00000
101 0.1559 0.00000
102 0.2376 0.00000
103 0.2753 0.00000
104 0.3342 0.00000
105 0.3796 0.00000
106 0.3920 0.00000
107 0.5070 0.00000
108 0.5213 0.00000
109 0.5443 0.00000
110 0.6149 0.00000
111 0.6279 0.00000
112 0.6489 0.00000
113 0.6758 0.00000
114 0.7038 0.00000
115 0.7530 0.00000
116 0.7682 0.00000
117 0.7967 0.00000
118 0.8133 0.00000
119 0.8319 0.00000
120 0.8496 0.00000
121 0.8992 0.00000
122 0.9179 0.00000
123 0.9303 0.00000
124 1.0394 0.00000
125 1.0609 0.00000
126 1.0796 0.00000
127 1.0902 0.00000
128 1.1157 0.00000
129 1.1654 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.533 17.995 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.437 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.430
-0.004 -0.006 8.441 -0.003 0.005 -18.653 0.005 -0.010
-0.010 -0.014 -0.003 8.437 -0.002 0.005 -18.645 0.003
0.004 0.005 0.005 -0.002 8.430 -0.010 0.003 -18.631
total augmentation occupancy for first ion, spin component: 1
7.258 -3.076 0.104 0.201 -0.043 0.015 0.031 -0.007
-3.076 1.332 -0.079 -0.159 0.039 -0.009 -0.018 0.004
0.104 -0.079 1.590 -0.001 -0.006 0.137 -0.003 0.005
0.201 -0.159 -0.001 1.588 0.002 -0.003 0.131 -0.002
-0.043 0.039 -0.006 0.002 1.601 0.005 -0.002 0.124
0.015 -0.009 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -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 4992.75142 3839.18911 5339.68325 627.49916 -453.18027 1335.48521
Hartree 6984.00971 5968.49768 7576.96253 532.17069 -381.01780 1299.83208
E(xc) -723.72022 -723.96082 -723.83818 0.24696 -0.25204 -0.08713
Local -13968.53288-11796.79751-14884.49890 -1152.81642 812.68917 -2639.04623
n-local -65.05741 -62.50514 -63.74854 -0.26042 -0.72096 -2.24388
augment 10.95279 10.15685 10.03594 -0.28729 1.48657 0.03599
Kinetic 2745.47227 2740.65851 2722.04736 -5.71525 19.87432 5.80554
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3615905 -11.9985752 -10.5937939 0.8374276 -1.1210183 -0.2184189
in kB -2.0225870 -2.1359828 -1.8859040 0.1490786 -0.1995633 -0.0388829
external PRESSURE = -2.0148246 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
-----------------------------------------------------------------------------------------------
0.954E+02 -.314E+02 -.106E+03 -.942E+02 0.300E+02 0.103E+03 -.113E+01 0.143E+01 0.331E+01 -.584E-04 0.822E-05 0.454E-04
0.559E+02 0.183E+03 0.248E+02 -.556E+02 -.180E+03 -.244E+02 -.283E+00 -.308E+01 -.331E+00 -.214E-04 -.678E-04 -.621E-04
0.152E+03 0.112E+03 0.252E+02 -.151E+03 -.109E+03 -.249E+02 -.172E+01 -.253E+01 -.240E+00 -.462E-04 -.112E-04 0.468E-05
-.130E+03 -.290E+02 -.103E+03 0.127E+03 0.292E+02 0.100E+03 0.253E+01 -.109E+00 0.259E+01 0.134E-04 -.106E-03 0.101E-04
0.793E+02 -.569E+02 -.959E+02 -.764E+02 0.565E+02 0.948E+02 -.302E+01 0.483E+00 0.101E+01 0.181E-03 -.112E-03 0.110E-03
0.546E+02 -.148E+03 -.613E+02 -.524E+02 0.146E+03 0.600E+02 -.220E+01 0.168E+01 0.131E+01 0.372E-04 -.967E-04 0.771E-04
0.812E+02 0.539E+02 -.258E+01 -.835E+02 -.558E+02 0.103E+01 0.204E+01 0.176E+01 0.147E+01 -.176E-03 -.682E-04 -.196E-03
0.115E+03 0.232E+02 -.201E+02 -.115E+03 -.260E+02 0.218E+02 0.537E-01 0.281E+01 -.178E+01 -.199E-03 0.169E-03 0.131E-03
-.242E+02 -.160E+03 0.242E+02 0.259E+02 0.163E+03 -.256E+02 -.188E+01 -.229E+01 0.145E+01 -.361E-04 0.326E-03 -.141E-03
-.551E+02 0.978E+02 0.762E+02 0.567E+02 -.985E+02 -.768E+02 -.164E+01 0.806E+00 0.516E+00 0.288E-03 -.275E-03 -.133E-03
0.136E+02 0.162E+03 -.766E+02 -.138E+02 -.164E+03 0.779E+02 0.220E+00 0.196E+01 -.115E+01 -.723E-04 -.293E-03 0.273E-03
-.349E+02 -.487E+02 -.472E+02 0.331E+02 0.515E+02 0.480E+02 0.195E+01 -.300E+01 -.682E+00 0.121E-03 -.110E-03 0.158E-03
-.378E+02 -.890E+02 -.550E+02 0.360E+02 0.885E+02 0.576E+02 0.189E+01 0.466E+00 -.262E+01 0.167E-03 -.400E-04 0.462E-04
-.204E+03 0.102E+03 0.512E+02 0.206E+03 -.104E+03 -.526E+02 -.200E+01 0.234E+01 0.172E+01 -.550E-04 -.128E-03 0.238E-03
0.531E+02 0.958E+02 0.851E+02 -.551E+02 -.964E+02 -.871E+02 0.212E+01 0.670E+00 0.251E+01 -.144E-04 0.236E-03 0.251E-03
0.797E+02 0.111E+03 -.101E+03 -.808E+02 -.111E+03 0.103E+03 0.125E+01 0.372E+00 -.125E+01 0.542E-03 0.126E-03 0.448E-03
-.869E+02 -.542E+02 0.265E+03 0.122E+03 0.488E+02 -.277E+03 -.349E+02 0.552E+01 0.117E+02 0.482E-04 -.733E-04 -.100E-03
0.702E+02 -.588E+02 -.101E+03 -.767E+02 0.564E+02 0.118E+03 0.670E+01 0.243E+01 -.172E+02 -.119E-03 0.506E-04 -.196E-03
0.622E+02 -.114E+03 0.243E+03 -.283E+02 0.105E+03 -.241E+03 -.340E+02 0.868E+01 -.138E+01 -.887E-04 -.105E-04 -.697E-04
0.230E+03 -.229E+03 -.553E+02 -.214E+03 0.262E+03 0.480E+02 -.162E+02 -.335E+02 0.732E+01 0.149E-03 0.274E-03 0.483E-04
-.164E+02 0.200E+02 0.287E+03 -.173E+01 -.481E+02 -.304E+03 0.180E+02 0.279E+02 0.173E+02 0.271E-03 -.376E-04 0.972E-04
-.207E+03 0.462E+02 -.808E+02 0.214E+03 -.443E+02 0.954E+02 -.627E+01 -.187E+01 -.147E+02 -.110E-04 -.293E-03 0.167E-03
-.894E+02 -.113E+03 0.250E+03 0.807E+02 0.792E+02 -.255E+03 0.862E+01 0.336E+02 0.534E+01 0.946E-04 -.208E-03 -.264E-04
-.306E+03 -.174E+03 -.285E+02 0.332E+03 0.160E+03 0.520E+01 -.266E+02 0.134E+02 0.234E+02 0.843E-04 -.335E-03 -.181E-03
-.103E+02 0.492E+02 -.991E+01 0.103E+02 -.505E+02 0.107E+02 0.215E-01 0.136E+01 -.835E+00 0.102E-03 -.556E-04 -.147E-03
0.947E+02 0.428E+02 -.202E+03 -.937E+02 -.586E+02 0.206E+03 -.117E+01 0.159E+02 -.373E+01 -.570E-04 0.127E-03 0.204E-03
-.156E+01 -.124E+03 0.725E+02 -.132E+02 0.125E+03 -.792E+02 0.148E+02 -.101E+01 0.661E+01 0.190E-03 -.790E-04 -.425E-04
-.368E+02 0.127E+03 0.253E+01 0.361E+02 -.128E+03 -.274E+01 0.650E+00 0.551E+00 -.453E+00 0.175E-03 0.817E-04 0.561E-03
-.679E+02 0.778E+02 -.209E+03 0.560E+02 -.830E+02 0.214E+03 0.128E+02 0.510E+01 -.443E+01 -.148E-03 -.675E-04 0.526E-04
-.696E+02 0.181E+03 0.997E+02 0.557E+02 -.181E+03 -.106E+03 0.139E+02 0.135E+01 0.585E+01 0.883E-04 0.205E-03 0.192E-03
0.434E+02 0.272E+02 -.722E+02 -.451E+02 -.299E+02 0.764E+02 0.163E+01 0.266E+01 -.424E+01 -.219E-04 0.388E-05 0.198E-04
0.816E+01 -.740E+02 -.423E+02 -.702E+01 0.788E+02 0.440E+02 -.115E+01 -.485E+01 -.175E+01 -.258E-04 0.483E-05 0.131E-04
0.434E+02 -.500E+02 0.759E+02 -.492E+02 0.536E+02 -.796E+02 0.594E+01 -.369E+01 0.377E+01 0.395E-04 -.243E-04 -.133E-05
0.264E+02 0.632E+02 -.496E+02 -.271E+02 -.655E+02 0.544E+02 0.748E+00 0.232E+01 -.479E+01 -.576E-05 -.193E-04 -.111E-04
-.366E+02 0.603E+02 0.334E+02 0.412E+02 -.622E+02 -.353E+02 -.464E+01 0.191E+01 0.197E+01 -.928E-05 -.237E-04 -.129E-04
0.492E+02 0.580E+02 0.411E+02 -.531E+02 -.597E+02 -.444E+02 0.386E+01 0.166E+01 0.330E+01 0.825E-05 -.135E-04 -.685E-05
0.714E+02 0.138E+02 0.471E+02 -.753E+02 -.132E+02 -.508E+02 0.388E+01 -.599E+00 0.369E+01 -.125E-04 -.415E-06 -.753E-05
0.566E+02 0.401E+02 -.475E+02 -.589E+02 -.419E+02 0.520E+02 0.231E+01 0.175E+01 -.451E+01 -.133E-04 0.321E-06 0.161E-04
0.305E+01 0.680E+02 0.275E+02 0.162E+00 -.720E+02 -.292E+02 -.321E+01 0.398E+01 0.174E+01 -.407E-05 -.360E-05 -.473E-05
0.646E+02 -.605E+02 0.925E+02 -.692E+02 0.645E+02 -.981E+02 0.463E+01 -.401E+01 0.558E+01 -.407E-04 0.211E-04 -.440E-04
0.113E+03 0.115E+01 -.436E+02 -.120E+03 -.308E+01 0.468E+02 0.736E+01 0.195E+01 -.321E+01 0.173E-03 0.672E-04 -.551E-04
-.122E+02 -.352E+02 0.484E+02 0.132E+02 0.362E+02 -.514E+02 -.106E+01 -.920E+00 0.287E+01 -.536E-05 0.214E-04 -.338E-04
0.801E+01 -.624E+02 -.275E+02 -.809E+01 0.648E+02 0.294E+02 0.807E-01 -.241E+01 -.189E+01 -.840E-05 0.411E-04 0.952E-05
-.147E+02 0.405E+02 -.846E+01 0.163E+02 -.427E+02 0.102E+02 -.155E+01 0.212E+01 -.162E+01 0.538E-04 -.430E-04 0.139E-04
-.728E+01 0.238E+02 0.557E+02 0.736E+01 -.246E+02 -.587E+02 -.118E+00 0.784E+00 0.295E+01 0.271E-04 -.288E-04 -.341E-04
0.255E+02 0.598E+02 -.162E+01 -.274E+02 -.618E+02 0.409E+00 0.192E+01 0.205E+01 0.123E+01 -.102E-04 -.598E-04 -.746E-05
-.172E+02 0.437E+02 -.313E+02 0.196E+02 -.451E+02 0.325E+02 -.243E+01 0.146E+01 -.122E+01 0.415E-04 -.481E-04 0.250E-04
0.855E+02 -.189E+02 -.254E+02 -.920E+02 0.211E+02 0.242E+02 0.666E+01 -.222E+01 0.119E+01 0.262E-05 0.207E-05 0.416E-04
-.183E+02 -.445E+02 -.781E+02 0.217E+02 0.490E+02 0.829E+02 -.333E+01 -.437E+01 -.472E+01 -.133E-04 -.251E-05 0.202E-04
-.467E+02 -.360E+02 0.650E+02 0.520E+02 0.380E+02 -.695E+02 -.527E+01 -.193E+01 0.450E+01 0.159E-03 0.458E-04 -.129E-03
-.447E+00 -.561E+02 -.597E+02 0.127E+01 0.594E+02 0.662E+02 -.810E+00 -.330E+01 -.637E+01 0.502E-04 0.851E-04 0.171E-03
-.203E+02 -.104E+02 -.856E+02 0.197E+02 0.105E+02 0.909E+02 0.606E+00 -.812E-01 -.523E+01 -.148E-05 -.230E-04 0.757E-05
-.938E+02 0.157E+02 -.742E+01 0.988E+02 -.175E+02 0.658E+01 -.494E+01 0.175E+01 0.852E+00 -.149E-04 -.190E-04 -.183E-05
-.382E+02 -.617E+02 0.767E+02 0.417E+02 0.687E+02 -.799E+02 -.331E+01 -.682E+01 0.317E+01 0.665E-04 0.677E-04 -.382E-04
0.142E+02 -.579E+01 -.817E+02 -.142E+02 0.497E+01 0.871E+02 0.504E-01 0.803E+00 -.533E+01 0.326E-04 -.353E-04 0.498E-04
0.425E+02 0.268E+02 0.431E+01 -.456E+02 -.306E+02 -.651E+01 0.307E+01 0.385E+01 0.226E+01 0.532E-04 -.374E-04 0.382E-04
0.422E+02 -.637E+02 -.892E+01 -.445E+02 0.683E+02 0.798E+01 0.228E+01 -.466E+01 0.965E+00 0.267E-04 0.744E-05 0.258E-04
0.115E+02 -.817E+02 0.140E+02 -.117E+02 0.867E+02 -.162E+02 0.201E+00 -.494E+01 0.212E+01 0.574E-05 -.287E-04 0.181E-04
0.428E+01 -.354E+02 -.733E+02 -.402E+01 0.360E+02 0.786E+02 -.239E+00 -.568E+00 -.531E+01 0.388E-05 -.197E-04 0.327E-04
0.621E+02 -.145E+02 -.514E+00 -.669E+02 0.121E+02 -.561E+00 0.475E+01 0.232E+01 0.106E+01 0.141E-04 -.199E-04 0.178E-04
-.325E+02 -.894E+02 0.874E+02 0.344E+02 0.959E+02 -.927E+02 -.178E+01 -.639E+01 0.515E+01 0.195E-04 -.107E-04 -.319E-04
-.361E+02 -.896E+02 -.713E+02 0.364E+02 0.954E+02 0.768E+02 -.267E+00 -.592E+01 -.564E+01 0.306E-05 -.124E-03 -.806E-04
-.461E+02 0.151E+02 0.514E+02 0.469E+02 -.153E+02 -.546E+02 -.723E+00 0.157E+00 0.304E+01 0.835E-05 -.279E-06 0.319E-04
-.709E+02 0.258E+02 -.193E+02 0.733E+02 -.266E+02 0.209E+02 -.240E+01 0.823E+00 -.172E+01 -.504E-04 -.146E-04 0.413E-04
0.373E+02 0.433E+02 -.613E+00 -.399E+02 -.446E+02 0.161E+01 0.261E+01 0.131E+01 -.103E+01 0.936E-05 0.176E-04 0.406E-04
0.700E+01 0.725E+00 0.520E+02 -.758E+01 0.126E+01 -.547E+02 0.562E+00 -.187E+01 0.253E+01 0.167E-04 0.169E-04 0.226E-04
0.376E+02 -.261E+01 -.280E+02 -.399E+02 0.455E+01 0.282E+02 0.230E+01 -.199E+01 -.296E+00 0.124E-03 -.409E-04 0.543E-04
0.180E+02 0.572E+02 -.252E+02 -.191E+02 -.602E+02 0.257E+02 0.106E+01 0.290E+01 -.463E+00 0.808E-04 0.809E-04 0.245E-04
-.266E+02 -.563E+02 -.557E+02 0.276E+02 0.621E+02 0.572E+02 -.115E+01 -.649E+01 -.169E+01 -.653E-04 -.352E-03 -.955E-04
-.733E+02 0.556E+02 -.453E+02 0.775E+02 -.586E+02 0.465E+02 -.511E+01 0.375E+01 -.148E+01 -.287E-03 0.206E-03 -.970E-04
-.696E+02 0.110E+02 0.648E+02 0.746E+02 -.954E+01 -.694E+02 -.507E+01 -.157E+01 0.473E+01 0.103E-03 0.658E-04 -.528E-04
-.347E+02 0.842E+02 -.324E+02 0.367E+02 -.902E+02 0.370E+02 -.199E+01 0.564E+01 -.435E+01 0.420E-04 -.505E-04 0.111E-03
-----------------------------------------------------------------------------------------------
0.394E+02 -.597E+02 -.346E+02 -.853E-13 -.114E-12 0.192E-12 -.394E+02 0.596E+02 0.346E+02 0.202E-02 -.115E-02 0.192E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24316 10.56294 4.70633 0.080470 0.007217 0.004318
7.78557 7.94859 3.99325 0.034834 -0.019067 0.030619
3.88568 9.14355 3.22931 0.024594 0.008600 0.010518
19.60416 12.76757 7.47483 -0.007212 0.090531 0.002821
16.72645 11.59597 7.56100 -0.138128 0.105932 -0.072142
18.07729 15.50086 7.46524 -0.007549 -0.005491 0.003528
7.85934 9.81290 4.08326 -0.243492 -0.118384 -0.080867
4.84245 10.73136 3.49704 -0.011189 0.015482 0.013529
10.60104 10.81048 5.23172 -0.142597 0.152443 0.069746
13.24742 9.50215 5.20647 0.027141 0.050095 -0.161395
11.02813 8.46871 7.09179 -0.004146 -0.233649 0.115139
18.41362 11.49312 6.77978 0.091666 -0.205500 0.127623
19.51457 14.49921 6.79796 0.036465 -0.037403 -0.018026
19.30315 8.42740 6.70720 0.030435 0.155773 0.364828
17.34423 6.40111 5.63841 0.097190 0.052608 0.555641
17.18020 7.29891 8.55651 0.153105 0.263227 0.438124
8.21802 10.42863 2.59412 -0.056978 0.135733 -0.124215
9.05552 10.23441 5.13252 0.171739 0.051968 0.122570
5.57134 11.25573 2.08255 -0.028702 0.023071 -0.022165
3.78806 11.95205 3.92472 -0.066418 -0.026411 0.004486
18.27007 11.66140 5.14140 -0.084489 -0.197294 0.034459
19.01856 9.99516 7.12927 -0.029891 0.005666 -0.101664
19.41546 14.26648 5.14046 -0.084248 -0.100386 0.115813
20.93550 15.33776 7.03900 -0.000417 0.177165 0.156333
11.63379 9.55121 5.85601 0.021890 -0.003112 -0.056647
10.14815 9.21085 8.37797 -0.189305 0.007960 -0.125761
13.86031 11.11675 5.25049 0.065847 -0.018397 -0.021734
17.94065 7.39319 6.99132 -0.124124 -0.290786 -0.663834
18.24646 7.69575 9.86033 0.943833 -0.074953 0.421486
18.37391 5.13624 5.07325 -0.005340 0.409200 -0.360416
5.89396 9.99931 5.58786 -0.000571 -0.011052 0.015588
6.48227 11.58151 5.06204 -0.009713 -0.003235 -0.005719
7.46676 10.88101 2.14933 0.100005 -0.099680 0.074835
7.62454 7.48228 4.97742 0.003056 0.025309 -0.014793
8.73528 7.56303 3.59089 -0.012456 -0.015345 0.003936
6.98217 7.61801 3.31745 -0.002918 -0.004858 -0.000504
3.09446 9.27693 2.47747 -0.034379 0.000919 -0.029085
3.41292 8.79765 4.16168 -0.008429 -0.004592 0.009280
4.54721 8.33757 2.87810 0.007359 0.003382 -0.001915
5.00861 11.71921 1.44131 0.022196 -0.007861 0.009818
2.93097 11.69410 4.29924 0.041857 0.021010 -0.022085
11.09804 11.22584 3.89684 0.018180 0.008393 -0.082897
10.55734 11.98554 6.16007 -0.001596 -0.086814 -0.051541
13.99058 8.48012 5.99621 0.060171 -0.078485 0.072460
13.30714 9.12069 3.75971 -0.041340 -0.005918 0.047203
10.08637 7.47761 6.48687 0.032407 0.048740 0.021332
12.21551 7.77494 7.67983 -0.067302 0.063538 -0.039768
9.19866 9.54128 8.20064 0.098906 -0.057645 0.015340
10.61646 9.83479 9.02709 0.085441 0.070530 0.087853
14.61508 11.38192 4.62065 0.006393 -0.002041 -0.053801
13.98571 11.57129 6.15012 0.013748 0.071756 0.109816
19.46977 12.79366 8.56994 0.047618 0.018677 0.003866
20.63105 12.40870 7.28799 0.007637 -0.019368 0.007853
18.67071 12.47656 4.78830 0.094701 0.215627 -0.082446
16.72773 11.43604 8.64866 0.051660 -0.018651 -0.002595
16.10217 10.81562 7.09974 -0.085802 0.010668 0.052744
16.25617 12.57408 7.35688 0.018406 -0.092357 0.025817
18.04811 16.51026 7.02786 0.007493 0.013173 -0.020611
18.14193 15.61337 8.55939 0.017159 -0.006257 -0.002775
17.11280 15.01798 7.24648 0.017772 -0.014143 -0.017973
19.62029 15.01831 4.56731 0.038480 0.118672 -0.083519
20.93779 16.03631 7.71679 0.001063 -0.142701 -0.140197
19.63803 8.32600 5.26367 0.032067 -0.030381 -0.160967
20.47778 8.01988 7.53780 -0.029509 -0.015905 -0.072920
16.08991 5.77600 6.15397 0.021753 0.018820 -0.032505
17.09876 7.26536 4.46622 -0.020745 0.118066 -0.172089
16.05879 8.27947 8.69122 -0.002454 -0.052289 -0.066961
16.69141 5.91020 8.75834 -0.034474 -0.093450 -0.037153
18.43150 8.68344 10.10713 -0.114361 -0.717705 -0.190107
19.07710 7.09756 10.08577 -0.942066 0.727094 -0.280080
19.11143 5.36602 4.40613 -0.088750 -0.061826 0.086463
18.65482 4.37612 5.67319 0.096353 -0.293652 0.238086
-----------------------------------------------------------------------------------
total drift: 0.016561 -0.055605 0.013429
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4454884063 eV
energy without entropy= -383.4942593441 energy(sigma->0) = -383.46174539
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.493 0.013 2.177
2 0.672 1.504 0.017 2.193
3 0.672 1.505 0.017 2.194
4 0.672 1.495 0.013 2.180
5 0.672 1.506 0.017 2.196
6 0.671 1.503 0.017 2.192
7 0.667 0.963 0.338 1.968
8 0.673 0.959 0.318 1.950
9 0.677 0.962 0.267 1.906
10 0.680 0.987 0.239 1.906
11 0.679 0.981 0.236 1.895
12 0.666 0.963 0.336 1.965
13 0.672 0.958 0.317 1.947
14 0.674 0.965 0.274 1.913
15 0.679 0.976 0.230 1.886
16 0.680 0.981 0.239 1.900
17 1.243 2.950 0.010 4.203
18 1.236 2.973 0.005 4.214
19 1.242 2.952 0.010 4.204
20 1.245 2.943 0.010 4.198
21 1.243 2.953 0.010 4.207
22 1.235 2.973 0.005 4.212
23 1.242 2.953 0.010 4.205
24 1.245 2.941 0.010 4.197
25 0.974 2.200 0.006 3.180
26 0.965 2.232 0.014 3.211
27 0.967 2.232 0.014 3.213
28 0.974 2.194 0.006 3.174
29 0.959 2.212 0.013 3.184
30 0.964 2.237 0.014 3.215
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.147 0.006 0.000 0.153
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 0.162 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 0.153
43 0.152 0.001 0.000 0.152
44 0.152 0.001 0.000 0.153
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.164
49 0.162 0.004 0.000 0.166
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.150 0.006 0.000 0.156
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.161 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.154 0.006 0.000 0.160
63 0.153 0.001 0.000 0.154
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.153 0.001 0.000 0.153
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.156 0.004 0.000 0.160
70 0.153 0.003 0.000 0.157
71 0.160 0.004 0.000 0.164
72 0.163 0.004 0.000 0.168
--------------------------------------------------
tot 33.10 55.76 3.03 91.88
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): 715.242
User time (sec): 643.962
System time (sec): 71.279
Elapsed time (sec): 718.581
Maximum memory used (kb): 1304568.
Average memory used (kb): N/A
Minor page faults: 380535
Major page faults: 0
Voluntary context switches: 12421