iterations/neb0_image06_iter20_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 02:24:00
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 0.216 0.527 0.327- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.268 0.397 0.278- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.137 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.645 0.639 0.486- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.550 0.582 0.490- 56 1.10 57 1.10 55 1.10 12 1.86
6 0.595 0.776 0.486- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.270 0.490 0.285- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.449 0.474 0.361- 45 1.49 44 1.50 27 1.73 25 1.75
11 0.375 0.422 0.486- 46 1.49 47 1.49 26 1.73 25 1.75
12 0.606 0.576 0.438- 22 1.65 21 1.65 5 1.86 4 1.87
13 0.642 0.726 0.441- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.635 0.423 0.434- 64 1.49 63 1.49 22 1.64 28 1.74
15 0.571 0.321 0.364- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.565 0.367 0.559- 68 1.49 67 1.50 29 1.72 28 1.77
17 0.282 0.523 0.187- 33 0.98 7 1.65
18 0.309 0.510 0.356- 9 1.65 7 1.65
19 0.193 0.561 0.152- 40 0.97 8 1.68
20 0.134 0.596 0.273- 41 0.97 8 1.67
21 0.602 0.584 0.329- 54 0.98 12 1.65
22 0.625 0.500 0.462- 14 1.64 12 1.65
23 0.638 0.715 0.330- 61 0.97 13 1.68
24 0.690 0.767 0.457- 62 0.97 13 1.67
25 0.395 0.476 0.403- 10 1.75 9 1.75 11 1.75
26 0.346 0.460 0.571- 49 1.02 48 1.02 11 1.73
27 0.469 0.555 0.364- 51 1.02 50 1.02 10 1.73
28 0.590 0.370 0.452- 14 1.74 15 1.75 16 1.77
29 0.601 0.386 0.646- 70 1.01 69 1.01 16 1.72
30 0.605 0.258 0.326- 71 1.02 72 1.02 15 1.73
31 0.204 0.498 0.385- 1 1.10
32 0.223 0.578 0.351- 1 1.10
33 0.257 0.543 0.156- 17 0.98
34 0.262 0.374 0.344- 2 1.10
35 0.299 0.378 0.251- 2 1.10
36 0.241 0.380 0.233- 2 1.10
37 0.111 0.462 0.178- 3 1.10
38 0.122 0.438 0.290- 3 1.10
39 0.160 0.416 0.204- 3 1.10
40 0.175 0.584 0.108- 19 0.97
41 0.105 0.584 0.299- 20 0.97
42 0.377 0.559 0.271- 9 1.49
43 0.360 0.598 0.422- 9 1.49
44 0.474 0.423 0.414- 10 1.50
45 0.452 0.456 0.264- 10 1.49
46 0.344 0.373 0.445- 11 1.49
47 0.415 0.388 0.525- 11 1.49
48 0.315 0.476 0.560- 26 1.02
49 0.362 0.490 0.615- 26 1.02
50 0.494 0.569 0.321- 27 1.02
51 0.475 0.577 0.424- 27 1.02
52 0.640 0.641 0.559- 4 1.10
53 0.679 0.620 0.473- 4 1.10
54 0.615 0.626 0.307- 21 0.98
55 0.549 0.572 0.562- 5 1.10
56 0.529 0.543 0.458- 5 1.10
57 0.534 0.631 0.477- 5 1.10
58 0.594 0.827 0.456- 6 1.10
59 0.597 0.782 0.559- 6 1.10
60 0.563 0.752 0.471- 6 1.10
61 0.646 0.752 0.292- 23 0.97
62 0.690 0.802 0.501- 24 0.97
63 0.647 0.418 0.338- 14 1.49
64 0.675 0.402 0.489- 14 1.49
65 0.529 0.289 0.397- 15 1.49
66 0.562 0.364 0.285- 15 1.49
67 0.528 0.417 0.566- 16 1.50
68 0.548 0.298 0.571- 16 1.49
69 0.607 0.434 0.661- 29 1.01
70 0.628 0.357 0.659- 29 1.01
71 0.630 0.270 0.282- 30 1.02
72 0.615 0.221 0.368- 30 1.02
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)
0.215611640 0.526780330 0.326801870
0.267585660 0.396608000 0.278071320
0.137347880 0.455530050 0.228082490
0.645046910 0.639301750 0.485786720
0.549736560 0.582118880 0.490045290
0.594656670 0.776131920 0.485649780
0.269547240 0.489811330 0.285065040
0.168919820 0.535219770 0.245854640
0.360945820 0.539121370 0.361024290
0.449478570 0.473953700 0.360600730
0.375278600 0.421754650 0.485738220
0.606009650 0.575549920 0.438378250
0.642239580 0.725725690 0.440855090
0.635485830 0.422506150 0.434328300
0.570527910 0.321249670 0.363906890
0.565448900 0.367042850 0.559201380
0.282094550 0.522762980 0.187149200
0.309462470 0.510178910 0.355896570
0.193424050 0.561226140 0.151636320
0.133540600 0.596278390 0.272878690
0.602450270 0.583670680 0.328942160
0.624982980 0.500374260 0.462125630
0.638071650 0.714837680 0.330423430
0.689830290 0.767121550 0.456625020
0.395303250 0.475881310 0.402983050
0.346169860 0.459671650 0.571103930
0.469314890 0.555015440 0.363626980
0.590066370 0.370310210 0.452252070
0.600769680 0.385885950 0.645601910
0.605492320 0.258390210 0.326426050
0.203990200 0.498178980 0.385291980
0.223457380 0.577625470 0.350967040
0.256611750 0.543007630 0.156455170
0.262413010 0.373592500 0.343882110
0.299294160 0.377552140 0.251301900
0.240798810 0.379541360 0.233372380
0.110829980 0.461771080 0.178042670
0.121817980 0.437837110 0.290302300
0.159753760 0.415723520 0.204493730
0.174893950 0.584214000 0.108398200
0.105157580 0.583973060 0.298928500
0.377359030 0.558989690 0.271261330
0.359887630 0.597854590 0.422218930
0.474161440 0.422803710 0.414005720
0.452185830 0.456324710 0.263912740
0.343898490 0.372752820 0.445312210
0.414838170 0.387663030 0.524744110
0.314547890 0.476203680 0.559952360
0.362211400 0.490152280 0.614999180
0.494463240 0.568639080 0.321487220
0.474674010 0.576747790 0.424065350
0.640481700 0.640544480 0.558742760
0.678995020 0.620478580 0.473388000
0.615024920 0.625663010 0.306560840
0.549100550 0.572061190 0.562248520
0.529416680 0.543150140 0.458259920
0.534192230 0.630974440 0.476962230
0.593891170 0.826576630 0.456265580
0.596710360 0.781677630 0.558596740
0.562574030 0.752040060 0.470515990
0.645970100 0.752306240 0.292489340
0.690189150 0.802155630 0.501289170
0.646936070 0.417573790 0.337561280
0.674623640 0.402292470 0.489122770
0.528811830 0.289233630 0.396817560
0.562384950 0.364009130 0.284515860
0.528155200 0.416565450 0.565526260
0.548198010 0.297615790 0.570693080
0.607124490 0.434219050 0.660808960
0.627529830 0.356852660 0.658971820
0.630194780 0.269582760 0.282206350
0.615087000 0.220570590 0.367808660
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)
0.21561164 0.52678033 0.32680187
0.26758566 0.39660800 0.27807132
0.13734788 0.45553005 0.22808249
0.64504691 0.63930175 0.48578672
0.54973656 0.58211888 0.49004529
0.59465667 0.77613192 0.48564978
0.26954724 0.48981133 0.28506504
0.16891982 0.53521977 0.24585464
0.36094582 0.53912137 0.36102429
0.44947857 0.47395370 0.36060073
0.37527860 0.42175465 0.48573822
0.60600965 0.57554992 0.43837825
0.64223958 0.72572569 0.44085509
0.63548583 0.42250615 0.43432830
0.57052791 0.32124967 0.36390689
0.56544890 0.36704285 0.55920138
0.28209455 0.52276298 0.18714920
0.30946247 0.51017891 0.35589657
0.19342405 0.56122614 0.15163632
0.13354060 0.59627839 0.27287869
0.60245027 0.58367068 0.32894216
0.62498298 0.50037426 0.46212563
0.63807165 0.71483768 0.33042343
0.68983029 0.76712155 0.45662502
0.39530325 0.47588131 0.40298305
0.34616986 0.45967165 0.57110393
0.46931489 0.55501544 0.36362698
0.59006637 0.37031021 0.45225207
0.60076968 0.38588595 0.64560191
0.60549232 0.25839021 0.32642605
0.20399020 0.49817898 0.38529198
0.22345738 0.57762547 0.35096704
0.25661175 0.54300763 0.15645517
0.26241301 0.37359250 0.34388211
0.29929416 0.37755214 0.25130190
0.24079881 0.37954136 0.23337238
0.11082998 0.46177108 0.17804267
0.12181798 0.43783711 0.29030230
0.15975376 0.41572352 0.20449373
0.17489395 0.58421400 0.10839820
0.10515758 0.58397306 0.29892850
0.37735903 0.55898969 0.27126133
0.35988763 0.59785459 0.42221893
0.47416144 0.42280371 0.41400572
0.45218583 0.45632471 0.26391274
0.34389849 0.37275282 0.44531221
0.41483817 0.38766303 0.52474411
0.31454789 0.47620368 0.55995236
0.36221140 0.49015228 0.61499918
0.49446324 0.56863908 0.32148722
0.47467401 0.57674779 0.42406535
0.64048170 0.64054448 0.55874276
0.67899502 0.62047858 0.47338800
0.61502492 0.62566301 0.30656084
0.54910055 0.57206119 0.56224852
0.52941668 0.54315014 0.45825992
0.53419223 0.63097444 0.47696223
0.59389117 0.82657663 0.45626558
0.59671036 0.78167763 0.55859674
0.56257403 0.75204006 0.47051599
0.64597010 0.75230624 0.29248934
0.69018915 0.80215563 0.50128917
0.64693607 0.41757379 0.33756128
0.67462364 0.40229247 0.48912277
0.52881183 0.28923363 0.39681756
0.56238495 0.36400913 0.28451586
0.52815520 0.41656545 0.56552626
0.54819801 0.29761579 0.57069308
0.60712449 0.43421905 0.66080896
0.62752983 0.35685266 0.65897182
0.63019478 0.26958276 0.28220635
0.61508700 0.22057059 0.36780866
position of ions in cartesian coordinates (Angst):
6.46834920 10.53560660 4.90202805
8.02756980 7.93216000 4.17106980
4.12043640 9.11060100 3.42123735
19.35140730 12.78603500 7.28680080
16.49209680 11.64237760 7.35067935
17.83970010 15.52263840 7.28474670
8.08641720 9.79622660 4.27597560
5.06759460 10.70439540 3.68781960
10.82837460 10.78242740 5.41536435
13.48435710 9.47907400 5.40901095
11.25835800 8.43509300 7.28607330
18.18028950 11.51099840 6.57567375
19.26718740 14.51451380 6.61282635
19.06457490 8.45012300 6.51492450
17.11583730 6.42499340 5.45860335
16.96346700 7.34085700 8.38802070
8.46283650 10.45525960 2.80723800
9.28387410 10.20357820 5.33844855
5.80272150 11.22452280 2.27454480
4.00621800 11.92556780 4.09318035
18.07350810 11.67341360 4.93413240
18.74948940 10.00748520 6.93188445
19.14214950 14.29675360 4.95635145
20.69490870 15.34243100 6.84937530
11.85909750 9.51762620 6.04474575
10.38509580 9.19343300 8.56655895
14.07944670 11.10030880 5.45440470
17.70199110 7.40620420 6.78378105
18.02309040 7.71771900 9.68402865
18.16476960 5.16780420 4.89639075
6.11970600 9.96357960 5.77937970
6.70372140 11.55250940 5.26450560
7.69835250 10.86015260 2.34682755
7.87239030 7.47185000 5.15823165
8.97882480 7.55104280 3.76952850
7.22396430 7.59082720 3.50058570
3.32489940 9.23542160 2.67064005
3.65453940 8.75674220 4.35453450
4.79261280 8.31447040 3.06740595
5.24681850 11.68428000 1.62597300
3.15472740 11.67946120 4.48392750
11.32077090 11.17979380 4.06891995
10.79662890 11.95709180 6.33328395
14.22484320 8.45607420 6.21008580
13.56557490 9.12649420 3.95869110
10.31695470 7.45505640 6.67968315
12.44514510 7.75326060 7.87116165
9.43643670 9.52407360 8.39928540
10.86634200 9.80304560 9.22498770
14.83389720 11.37278160 4.82230830
14.24022030 11.53495580 6.36098025
19.21445100 12.81088960 8.38114140
20.36985060 12.40957160 7.10082000
18.45074760 12.51326020 4.59841260
16.47301650 11.44122380 8.43372780
15.88250040 10.86300280 6.87389880
16.02576690 12.61948880 7.15443345
17.81673510 16.53153260 6.84398370
17.90131080 15.63355260 8.37895110
16.87722090 15.04080120 7.05773985
19.37910300 15.04612480 4.38734010
20.70567450 16.04311260 7.51933755
19.40808210 8.35147580 5.06341920
20.23870920 8.04584940 7.33684155
15.86435490 5.78467260 5.95226340
16.87154850 7.28018260 4.26773790
15.84465600 8.33130900 8.48289390
16.44594030 5.95231580 8.56039620
18.21373470 8.68438100 9.91213440
18.82589490 7.13705320 9.88457730
18.90584340 5.39165520 4.23309525
18.45261000 4.41141180 5.51712990
--------------------------------------------------------------------------------------------------------
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 563025. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. 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 2395
Maximum index for augmentation-charges 1425 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1451073E+04 (-0.4422513E+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 = 14852.99933744
-Hartree energ DENC = -20368.87196820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23750139
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00257757
eigenvalues EBANDS = -1103.13933445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.07291078 eV
energy without entropy = 1451.07548836 energy(sigma->0) = 1451.07376997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223484E+04 (-0.1147240E+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 = 14852.99933744
-Hartree energ DENC = -20368.87196820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23750139
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05690202
eigenvalues EBANDS = -2326.68240324
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.58932159 eV
energy without entropy = 227.53241956 energy(sigma->0) = 227.57035425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5930124E+03 (-0.5897160E+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 = 14852.99933744
-Hartree energ DENC = -20368.87196820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23750139
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02908053
eigenvalues EBANDS = -2919.66695997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.42305664 eV
energy without entropy = -365.45213717 energy(sigma->0) = -365.43275015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6779864E+02 (-0.6754412E+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 = 14852.99933744
-Hartree energ DENC = -20368.87196820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23750139
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03840987
eigenvalues EBANDS = -2987.47492601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.22169333 eV
energy without entropy = -433.26010320 energy(sigma->0) = -433.23449662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1483787E+01 (-0.1481314E+01)
number of electron 183.9999999 magnetization
augmentation part 8.2876490 magnetization
Broyden mixing:
rms(total) = 0.42659E+01 rms(broyden)= 0.42634E+01
rms(prec ) = 0.44256E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.99933744
-Hartree energ DENC = -20368.87196820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23750139
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03887462
eigenvalues EBANDS = -2988.95917777
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.70548033 eV
energy without entropy = -434.74435496 energy(sigma->0) = -434.71843854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4583492E+02 (-0.1484346E+02)
number of electron 183.9999995 magnetization
augmentation part 6.3909050 magnetization
Broyden mixing:
rms(total) = 0.20824E+01 rms(broyden)= 0.20816E+01
rms(prec ) = 0.21205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.99933744
-Hartree energ DENC = -20797.23594554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.49417094
PAW double counting = 10133.69691057 -9988.21225483
entropy T*S EENTRO = 0.03806723
eigenvalues EBANDS = -2534.89255085
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.87055944 eV
energy without entropy = -388.90862667 energy(sigma->0) = -388.88324852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3441278E+01 (-0.1311796E+01)
number of electron 183.9999996 magnetization
augmentation part 6.1006021 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.10651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
1.2894 1.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.99933744
-Hartree energ DENC = -20939.88853010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.66110964
PAW double counting = 15046.04679926 -14901.28531149
entropy T*S EENTRO = 0.01817187
eigenvalues EBANDS = -2396.22256337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.42928116 eV
energy without entropy = -385.44745303 energy(sigma->0) = -385.43533845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1474976E+01 (-0.1822771E+00)
number of electron 183.9999996 magnetization
augmentation part 6.1947563 magnetization
Broyden mixing:
rms(total) = 0.42494E+00 rms(broyden)= 0.42490E+00
rms(prec ) = 0.44413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4781
2.2833 1.0755 1.0755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.99933744
-Hartree energ DENC = -21013.84976805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.64464516
PAW double counting = 17283.05417586 -17138.50730151
entropy T*S EENTRO = 0.04372052
eigenvalues EBANDS = -2324.58082048
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.95430547 eV
energy without entropy = -383.99802599 energy(sigma->0) = -383.96887898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5419700E+00 (-0.9818914E-01)
number of electron 183.9999997 magnetization
augmentation part 6.1689396 magnetization
Broyden mixing:
rms(total) = 0.97797E-01 rms(broyden)= 0.97697E-01
rms(prec ) = 0.11805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3399
2.3168 1.0042 1.0042 1.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.99933744
-Hartree energ DENC = -21098.57010333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.81916612
PAW double counting = 18969.88582151 -18825.64577759
entropy T*S EENTRO = 0.02591286
eigenvalues EBANDS = -2243.16839804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41233543 eV
energy without entropy = -383.43824829 energy(sigma->0) = -383.42097305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5930525E-01 (-0.9995005E-02)
number of electron 183.9999997 magnetization
augmentation part 6.1573762 magnetization
Broyden mixing:
rms(total) = 0.79766E-01 rms(broyden)= 0.79726E-01
rms(prec ) = 0.97095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3078
2.2844 1.2662 0.9285 1.0300 1.0300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.99933744
-Hartree energ DENC = -21118.07795603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34320666
PAW double counting = 19043.99377554 -18899.72569647
entropy T*S EENTRO = 0.03556241
eigenvalues EBANDS = -2224.16296533
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35303018 eV
energy without entropy = -383.38859259 energy(sigma->0) = -383.36488432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3126546E-01 (-0.1260303E-01)
number of electron 183.9999997 magnetization
augmentation part 6.1556981 magnetization
Broyden mixing:
rms(total) = 0.71863E-01 rms(broyden)= 0.71738E-01
rms(prec ) = 0.86221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2614
2.0213 2.0213 1.0970 1.0970 0.6658 0.6658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.99933744
-Hartree energ DENC = -21132.91437463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.57726380
PAW double counting = 19038.85736926 -18894.52867679
entropy T*S EENTRO = 0.04000880
eigenvalues EBANDS = -2209.59439819
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32176472 eV
energy without entropy = -383.36177351 energy(sigma->0) = -383.33510098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2308015E-01 (-0.2811719E-02)
number of electron 183.9999996 magnetization
augmentation part 6.1553164 magnetization
Broyden mixing:
rms(total) = 0.49165E-01 rms(broyden)= 0.49102E-01
rms(prec ) = 0.61973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2267
2.1958 2.1958 1.0825 1.0825 0.7627 0.7627 0.5046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.99933744
-Hartree energ DENC = -21147.80474951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81549705
PAW double counting = 19021.88598271 -18877.50904676
entropy T*S EENTRO = 0.03956757
eigenvalues EBANDS = -2194.96697865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29868457 eV
energy without entropy = -383.33825214 energy(sigma->0) = -383.31187376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6941829E-02 (-0.2368862E-02)
number of electron 183.9999997 magnetization
augmentation part 6.1543384 magnetization
Broyden mixing:
rms(total) = 0.35190E-01 rms(broyden)= 0.35049E-01
rms(prec ) = 0.47518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2674
2.5692 2.5692 1.1191 1.1191 1.0045 0.6627 0.6627 0.4327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.99933744
-Hartree energ DENC = -21158.12169581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98972606
PAW double counting = 19018.38160480 -18873.98772931
entropy T*S EENTRO = 0.04079363
eigenvalues EBANDS = -2184.83548515
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29174274 eV
energy without entropy = -383.33253637 energy(sigma->0) = -383.30534062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4134932E-02 (-0.1139204E-02)
number of electron 183.9999996 magnetization
augmentation part 6.1503740 magnetization
Broyden mixing:
rms(total) = 0.55767E-01 rms(broyden)= 0.55615E-01
rms(prec ) = 0.64625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2501
2.7733 2.6285 1.1362 1.1362 0.9463 0.8959 0.8959 0.4804 0.3583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.99933744
-Hartree energ DENC = -21174.29363219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24487386
PAW double counting = 19013.43333641 -18869.00913425
entropy T*S EENTRO = 0.04062510
eigenvalues EBANDS = -2168.94471977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28760781 eV
energy without entropy = -383.32823291 energy(sigma->0) = -383.30114951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5191189E-04 (-0.4548459E-02)
number of electron 183.9999997 magnetization
augmentation part 6.1499282 magnetization
Broyden mixing:
rms(total) = 0.13918E-01 rms(broyden)= 0.13645E-01
rms(prec ) = 0.21393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2966
3.4396 2.5191 1.2346 1.2346 1.0822 0.8620 0.8620 0.8940 0.4960 0.3417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.99933744
-Hartree energ DENC = -21183.24203810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34798084
PAW double counting = 19000.83168107 -18856.39867192
entropy T*S EENTRO = 0.03961268
eigenvalues EBANDS = -2160.10726732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28765972 eV
energy without entropy = -383.32727240 energy(sigma->0) = -383.30086395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9859852E-02 (-0.5064435E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1489552 magnetization
Broyden mixing:
rms(total) = 0.95731E-02 rms(broyden)= 0.95689E-02
rms(prec ) = 0.14148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4086
4.1989 2.5158 1.9946 1.2424 0.9134 0.9134 1.0547 1.0547 0.7690 0.4981
0.3400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.99933744
-Hartree energ DENC = -21194.55523784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44315825
PAW double counting = 18975.42868489 -18830.98452440
entropy T*S EENTRO = 0.03944025
eigenvalues EBANDS = -2148.91008375
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29751957 eV
energy without entropy = -383.33695983 energy(sigma->0) = -383.31066632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1338969E-01 (-0.4166531E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1487865 magnetization
Broyden mixing:
rms(total) = 0.57096E-02 rms(broyden)= 0.57068E-02
rms(prec ) = 0.80365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5043
5.3231 2.4853 2.4853 1.1198 1.1072 1.1072 0.9711 0.9711 0.8238 0.8238
0.4939 0.3403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.99933744
-Hartree energ DENC = -21203.64769215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49438436
PAW double counting = 18961.62444730 -18817.17792716
entropy T*S EENTRO = 0.03943009
eigenvalues EBANDS = -2139.88459474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31090926 eV
energy without entropy = -383.35033935 energy(sigma->0) = -383.32405262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8456749E-02 (-0.1351142E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1494902 magnetization
Broyden mixing:
rms(total) = 0.55974E-02 rms(broyden)= 0.55917E-02
rms(prec ) = 0.66861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4704
5.3899 2.5042 2.5042 1.1195 1.1195 1.1079 1.1079 1.0264 0.8465 0.8465
0.7064 0.4958 0.3404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.99933744
-Hartree energ DENC = -21207.44732306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50606726
PAW double counting = 18961.52386002 -18817.07578797
entropy T*S EENTRO = 0.03948745
eigenvalues EBANDS = -2136.10671274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31936601 eV
energy without entropy = -383.35885346 energy(sigma->0) = -383.33252849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.4518982E-02 (-0.2489101E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1489596 magnetization
Broyden mixing:
rms(total) = 0.54863E-02 rms(broyden)= 0.54835E-02
rms(prec ) = 0.64686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5822
6.2181 2.8828 2.4852 1.3513 1.3513 1.3402 1.1020 1.1020 0.8785 0.8785
0.8628 0.8628 0.4941 0.3403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.99933744
-Hartree energ DENC = -21208.14838282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50588643
PAW double counting = 18968.74252841 -18824.29540666
entropy T*S EENTRO = 0.03953272
eigenvalues EBANDS = -2135.40908610
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32388499 eV
energy without entropy = -383.36341771 energy(sigma->0) = -383.33706257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8269927E-02 (-0.7290512E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1489315 magnetization
Broyden mixing:
rms(total) = 0.27952E-02 rms(broyden)= 0.27781E-02
rms(prec ) = 0.34135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6126
6.7512 3.1571 2.2507 2.2507 1.1256 1.1256 1.1566 1.1566 0.9205 0.9205
0.9627 0.7888 0.7888 0.4938 0.3403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.99933744
-Hartree energ DENC = -21209.61604806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49330975
PAW double counting = 18977.73651270 -18833.28804576
entropy T*S EENTRO = 0.03940551
eigenvalues EBANDS = -2133.93833209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33215492 eV
energy without entropy = -383.37156043 energy(sigma->0) = -383.34529009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3234881E-02 (-0.1939592E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1487219 magnetization
Broyden mixing:
rms(total) = 0.30939E-02 rms(broyden)= 0.30924E-02
rms(prec ) = 0.34844E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6266
6.9611 3.4158 2.3567 2.3567 1.2516 1.2516 1.0435 1.0435 1.0763 1.0763
0.8444 0.8444 0.8343 0.8343 0.4939 0.3403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.99933744
-Hartree energ DENC = -21210.07098048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48892243
PAW double counting = 18979.74583040 -18835.29693132
entropy T*S EENTRO = 0.03936696
eigenvalues EBANDS = -2133.48264082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33538980 eV
energy without entropy = -383.37475676 energy(sigma->0) = -383.34851212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2046553E-02 (-0.1432232E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1486227 magnetization
Broyden mixing:
rms(total) = 0.16002E-02 rms(broyden)= 0.15886E-02
rms(prec ) = 0.18895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6368
7.2938 3.6840 2.3767 2.3767 1.3195 1.3195 1.0431 1.0431 1.0676 0.9735
0.9735 0.9476 0.9476 0.8128 0.8128 0.4938 0.3403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.99933744
-Hartree energ DENC = -21210.26930116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48541066
PAW double counting = 18979.53174828 -18835.08311175
entropy T*S EENTRO = 0.03941546
eigenvalues EBANDS = -2133.28264088
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33743635 eV
energy without entropy = -383.37685182 energy(sigma->0) = -383.35057484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1053105E-02 (-0.3742336E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1485831 magnetization
Broyden mixing:
rms(total) = 0.15599E-02 rms(broyden)= 0.15582E-02
rms(prec ) = 0.18071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6733
7.6656 4.1442 2.4255 2.4255 1.3904 1.3904 0.9910 0.9910 1.2488 1.1701
1.1701 0.8781 0.8781 0.9057 0.8050 0.8050 0.4938 0.3403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.99933744
-Hartree energ DENC = -21210.42063955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48440486
PAW double counting = 18978.59933892 -18834.15084826
entropy T*S EENTRO = 0.03939497
eigenvalues EBANDS = -2133.13118345
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33848946 eV
energy without entropy = -383.37788443 energy(sigma->0) = -383.35162112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.8002968E-03 (-0.2958736E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1485983 magnetization
Broyden mixing:
rms(total) = 0.66787E-03 rms(broyden)= 0.66635E-03
rms(prec ) = 0.81975E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7331
8.1617 4.6363 2.5797 2.5797 1.5798 1.5798 1.2597 1.2597 1.0092 1.0092
1.0804 1.0804 0.8931 0.8931 0.9087 0.7924 0.7924 0.4938 0.3403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.99933744
-Hartree energ DENC = -21210.51254495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48307544
PAW double counting = 18978.16144388 -18833.71300545
entropy T*S EENTRO = 0.03937688
eigenvalues EBANDS = -2133.03867859
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33928976 eV
energy without entropy = -383.37866664 energy(sigma->0) = -383.35241538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.5430470E-03 (-0.2813321E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1487044 magnetization
Broyden mixing:
rms(total) = 0.49994E-03 rms(broyden)= 0.49632E-03
rms(prec ) = 0.56970E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7040
8.1912 4.8608 2.5676 2.5676 1.3067 1.3067 1.4475 1.3846 1.3846 1.0151
1.0151 0.3403 0.4938 0.9179 0.9179 0.9472 0.9472 0.8946 0.7863 0.7863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.99933744
-Hartree energ DENC = -21210.55742367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48206111
PAW double counting = 18977.29993821 -18832.85133438
entropy T*S EENTRO = 0.03935932
eigenvalues EBANDS = -2132.99347643
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33983280 eV
energy without entropy = -383.37919213 energy(sigma->0) = -383.35295258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.1096509E-03 (-0.2263497E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1486673 magnetization
Broyden mixing:
rms(total) = 0.31349E-03 rms(broyden)= 0.31343E-03
rms(prec ) = 0.37747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7469
8.3727 5.1954 2.7135 2.7135 1.6705 1.4556 1.4556 1.3447 1.3447 1.2386
1.0318 1.0318 1.0347 1.0347 0.8945 0.8945 0.3403 0.4938 0.8645 0.7799
0.7799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.99933744
-Hartree energ DENC = -21210.57077728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48243735
PAW double counting = 18977.64425476 -18833.19582998
entropy T*S EENTRO = 0.03935534
eigenvalues EBANDS = -2132.98042568
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33994245 eV
energy without entropy = -383.37929779 energy(sigma->0) = -383.35306090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1741623E-03 (-0.8103214E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1485996 magnetization
Broyden mixing:
rms(total) = 0.32722E-03 rms(broyden)= 0.32676E-03
rms(prec ) = 0.35870E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7518
8.4944 5.5189 3.0988 2.5158 2.2016 1.4596 1.4596 1.4631 1.0631 1.0631
0.3403 0.9960 0.9960 0.4938 1.0594 1.0594 1.0752 0.8680 0.8680 0.8688
0.7887 0.7887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.99933744
-Hartree energ DENC = -21210.59250872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48269385
PAW double counting = 18977.52746162 -18833.07908172
entropy T*S EENTRO = 0.03935173
eigenvalues EBANDS = -2132.95907641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34011662 eV
energy without entropy = -383.37946834 energy(sigma->0) = -383.35323386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5455179E-04 (-0.1681091E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1486100 magnetization
Broyden mixing:
rms(total) = 0.22521E-03 rms(broyden)= 0.22519E-03
rms(prec ) = 0.24869E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7595
8.5802 5.7489 3.2830 2.5465 2.3535 1.1811 1.1811 1.3540 1.3540 1.4254
1.4254 0.9826 0.9826 0.3403 1.0618 1.0618 0.4938 0.8914 0.8914 0.9118
0.7870 0.7870 0.8445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.99933744
-Hartree energ DENC = -21210.59306703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48242536
PAW double counting = 18977.30309750 -18832.85465217
entropy T*S EENTRO = 0.03935151
eigenvalues EBANDS = -2132.95836937
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34017117 eV
energy without entropy = -383.37952267 energy(sigma->0) = -383.35328834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3979246E-04 (-0.2438814E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1486568 magnetization
Broyden mixing:
rms(total) = 0.13655E-03 rms(broyden)= 0.13633E-03
rms(prec ) = 0.15374E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7744
8.6265 6.0970 3.6295 2.4191 2.4191 2.0801 1.1125 1.1125 1.2532 1.2532
1.3007 1.3007 0.9931 0.9931 0.3403 0.4938 1.0135 1.0135 0.8906 0.8906
0.9447 0.8400 0.7847 0.7847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.99933744
-Hartree energ DENC = -21210.59581841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48221660
PAW double counting = 18977.30370147 -18832.85519055
entropy T*S EENTRO = 0.03935093
eigenvalues EBANDS = -2132.95551404
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34021096 eV
energy without entropy = -383.37956189 energy(sigma->0) = -383.35332794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2230393E-04 (-0.8484990E-07)
number of electron 183.9999997 magnetization
augmentation part 6.1486511 magnetization
Broyden mixing:
rms(total) = 0.97494E-04 rms(broyden)= 0.97327E-04
rms(prec ) = 0.11121E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7873
8.6847 6.3286 3.8292 2.5759 2.5759 2.1518 1.4058 1.4058 1.0904 1.0904
1.2743 1.2743 0.9986 0.9986 0.3403 1.0599 1.0599 0.4938 0.8894 0.8894
0.9573 0.8701 0.8701 0.7843 0.7843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.99933744
-Hartree energ DENC = -21210.60270641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48232641
PAW double counting = 18977.47444046 -18833.02595282
entropy T*S EENTRO = 0.03934835
eigenvalues EBANDS = -2132.94873229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34023326 eV
energy without entropy = -383.37958161 energy(sigma->0) = -383.35334938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1513985E-04 (-0.5965740E-07)
number of electron 183.9999997 magnetization
augmentation part 6.1486482 magnetization
Broyden mixing:
rms(total) = 0.12118E-03 rms(broyden)= 0.12111E-03
rms(prec ) = 0.13350E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7921
8.7461 6.5516 4.0505 2.5359 2.5359 2.0299 2.0299 1.0869 1.0869 1.2326
1.2326 1.2920 1.2920 1.0185 1.0185 0.3403 0.4938 0.9890 0.9890 0.8922
0.8922 0.9293 0.9293 0.8337 0.7824 0.7824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.99933744
-Hartree energ DENC = -21210.60668329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48231159
PAW double counting = 18977.51507420 -18833.06659519
entropy T*S EENTRO = 0.03934737
eigenvalues EBANDS = -2132.94474612
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34024840 eV
energy without entropy = -383.37959578 energy(sigma->0) = -383.35336420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7577773E-05 (-0.2884143E-07)
number of electron 183.9999997 magnetization
augmentation part 6.1486482 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.99933744
-Hartree energ DENC = -21210.61092185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48236393
PAW double counting = 18977.41937767 -18832.97090494
entropy T*S EENTRO = 0.03934783
eigenvalues EBANDS = -2132.94056167
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34025598 eV
energy without entropy = -383.37960382 energy(sigma->0) = -383.35337193
--------------------------------------------------------------------------------------------------------
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 -57.5473 2 -57.3803 3 -57.9425 4 -57.6622 5 -57.5371
6 -58.0458 7 -93.0166 8 -93.4912 9 -92.9815 10 -92.7297
11 -92.7027 12 -93.1938 13 -93.6009 14 -93.1614 15 -92.7830
16 -92.8885 17 -79.3235 18 -79.6515 19 -80.4000 20 -80.2162
21 -79.6130 22 -79.8601 23 -80.5337 24 -80.3037 25 -71.9016
26 -72.1519 27 -72.1474 28 -71.9410 29 -72.4228 30 -72.2248
31 -41.6641 32 -41.5701 33 -43.3743 34 -41.1773 35 -41.1335
36 -41.2379 37 -41.7410 38 -41.7757 39 -41.7094 40 -44.7253
41 -44.6663 42 -39.6847 43 -39.6800 44 -39.7239 45 -39.6787
46 -39.6690 47 -39.7639 48 -42.8458 49 -42.8689 50 -42.7992
51 -42.8953 52 -41.8140 53 -41.7366 54 -43.6386 55 -41.3983
56 -41.3923 57 -41.5415 58 -41.8374 59 -41.8683 60 -41.8161
61 -44.8526 62 -44.7421 63 -39.9386 64 -39.8941 65 -39.8159
66 -39.8276 67 -39.7655 68 -39.8737 69 -43.1898 70 -43.1993
71 -42.9318 72 -42.9471
E-fermi : -5.1148 XC(G=0): -1.0250 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0900 2.00000
2 -24.9765 2.00000
3 -24.5319 2.00000
4 -24.4213 2.00000
5 -24.2410 2.00000
6 -24.0150 2.00000
7 -23.7280 2.00000
8 -23.4816 2.00000
9 -20.6541 2.00000
10 -20.4873 2.00000
11 -20.3523 2.00000
12 -20.2694 2.00000
13 -19.5664 2.00000
14 -19.4716 2.00000
15 -17.3404 2.00000
16 -17.1980 2.00000
17 -16.8574 2.00000
18 -16.6647 2.00000
19 -16.4499 2.00000
20 -16.2359 2.00000
21 -13.7538 2.00000
22 -13.5587 2.00000
23 -13.4083 2.00000
24 -13.1825 2.00000
25 -12.8153 2.00000
26 -12.7546 2.00000
27 -12.5892 2.00000
28 -12.4818 2.00000
29 -12.2986 2.00000
30 -12.0826 2.00000
31 -11.7684 2.00000
32 -11.5884 2.00000
33 -11.5633 2.00000
34 -11.3482 2.00000
35 -11.2748 2.00000
36 -11.2018 2.00000
37 -10.6140 2.00000
38 -10.4771 2.00000
39 -10.2910 2.00000
40 -10.1437 2.00000
41 -10.0519 2.00000
42 -9.8943 2.00000
43 -9.8807 2.00000
44 -9.7566 2.00000
45 -9.6859 2.00000
46 -9.6694 2.00000
47 -9.5397 2.00000
48 -9.5125 2.00000
49 -9.4197 2.00000
50 -9.3821 2.00000
51 -9.3098 2.00000
52 -9.2827 2.00000
53 -9.1514 2.00000
54 -9.0641 2.00000
55 -9.0345 2.00000
56 -8.8775 2.00000
57 -8.8557 2.00000
58 -8.6939 2.00000
59 -8.6619 2.00000
60 -8.5838 2.00000
61 -8.4801 2.00000
62 -8.4298 2.00000
63 -8.2238 2.00000
64 -8.1506 2.00000
65 -8.1380 2.00000
66 -8.0304 2.00000
67 -7.9238 2.00000
68 -7.8827 2.00000
69 -7.8755 2.00000
70 -7.7568 2.00000
71 -7.5611 2.00000
72 -7.4736 2.00000
73 -7.4336 2.00000
74 -7.3201 2.00000
75 -7.2457 2.00000
76 -7.1243 2.00000
77 -7.0259 2.00000
78 -6.9922 2.00000
79 -6.9136 2.00000
80 -6.8236 2.00000
81 -6.7984 2.00000
82 -6.7447 2.00000
83 -6.6860 2.00000
84 -6.5123 2.00000
85 -6.1343 2.00000
86 -6.0876 2.00000
87 -5.8947 2.00000
88 -5.8223 2.00001
89 -5.5697 2.00598
90 -5.3310 2.06323
91 -5.2902 2.01429
92 -5.2539 1.91649
93 -0.8444 -0.00000
94 -0.7403 -0.00000
95 -0.4120 -0.00000
96 -0.2825 -0.00000
97 -0.1904 -0.00000
98 -0.1189 -0.00000
99 -0.0249 -0.00000
100 0.0130 -0.00000
101 0.1707 -0.00000
102 0.2392 0.00000
103 0.2845 0.00000
104 0.3612 0.00000
105 0.3879 0.00000
106 0.4086 0.00000
107 0.5120 0.00000
108 0.5412 0.00000
109 0.5799 0.00000
110 0.6376 0.00000
111 0.6552 0.00000
112 0.6728 0.00000
113 0.6883 0.00000
114 0.7182 0.00000
115 0.7632 0.00000
116 0.7892 0.00000
117 0.8131 0.00000
118 0.8307 0.00000
119 0.8436 0.00000
120 0.8739 0.00000
121 0.9101 0.00000
122 0.9236 0.00000
123 0.9562 0.00000
124 1.0617 0.00000
125 1.0768 0.00000
126 1.0854 0.00000
127 1.1062 0.00000
128 1.1250 0.00000
129 1.1550 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 -0.013 0.005
0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.006 8.442 -0.003 0.005 -18.655 0.005 -0.009
-0.010 -0.013 -0.003 8.438 -0.002 0.005 -18.646 0.003
0.004 0.005 0.005 -0.002 8.431 -0.009 0.003 -18.633
total augmentation occupancy for first ion, spin component: 1
7.242 -3.067 0.101 0.203 -0.040 0.015 0.031 -0.006
-3.067 1.327 -0.076 -0.160 0.038 -0.008 -0.018 0.004
0.101 -0.076 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.203 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.040 0.038 -0.005 0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 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 4920.15621 4303.87437 5628.95603 682.83790 -463.65493 1303.17182
Hartree 6887.14925 6437.55888 7885.90781 585.10903 -390.92664 1251.20388
E(xc) -723.99239 -724.38630 -724.18293 0.25338 -0.29420 -0.02574
Local -13797.84507-12730.69440-15483.28879 -1261.01987 832.88769 -2556.57790
n-local -65.66598 -62.62406 -64.11816 -0.20539 -0.34307 -1.52851
augment 10.93057 10.17858 10.04902 -0.34534 1.46491 -0.02222
Kinetic 2747.73661 2743.07764 2723.29189 -5.79745 21.15466 5.42321
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.7680619 -10.2525495 -10.6223779 0.8322652 0.2884182 1.6445441
in kB -1.5608878 -1.8251558 -1.8909926 0.1481596 0.0513441 0.2927613
external PRESSURE = -1.7590121 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
-----------------------------------------------------------------------------------------------
0.101E+03 -.310E+02 -.107E+03 -.998E+02 0.296E+02 0.103E+03 -.119E+01 0.137E+01 0.329E+01 -.262E-05 -.173E-04 0.635E-04
0.600E+02 0.183E+03 0.280E+02 -.597E+02 -.180E+03 -.277E+02 -.323E+00 -.305E+01 -.273E+00 0.584E-04 -.634E-04 -.233E-04
0.156E+03 0.112E+03 0.250E+02 -.154E+03 -.109E+03 -.248E+02 -.166E+01 -.258E+01 -.246E+00 -.143E-05 0.270E-06 0.125E-04
-.136E+03 -.324E+02 -.105E+03 0.133E+03 0.327E+02 0.102E+03 0.267E+01 -.286E+00 0.253E+01 -.423E-04 -.931E-05 0.766E-05
0.595E+02 -.691E+02 -.105E+03 -.565E+02 0.686E+02 0.104E+03 -.288E+01 0.348E+00 0.113E+01 -.928E-04 0.287E-04 0.165E-04
0.512E+02 -.153E+03 -.631E+02 -.490E+02 0.151E+03 0.618E+02 -.219E+01 0.165E+01 0.123E+01 -.375E-04 -.993E-04 0.777E-04
0.871E+02 0.551E+02 -.767E+00 -.892E+02 -.568E+02 -.771E+00 0.209E+01 0.177E+01 0.152E+01 0.279E-04 -.582E-04 -.846E-04
0.119E+03 0.232E+02 -.214E+02 -.119E+03 -.261E+02 0.231E+02 0.122E+00 0.287E+01 -.167E+01 -.326E-04 0.382E-04 0.649E-04
-.172E+02 -.160E+03 0.263E+02 0.188E+02 0.162E+03 -.276E+02 -.161E+01 -.240E+01 0.127E+01 0.132E-03 0.108E-03 -.224E-04
-.387E+02 0.101E+03 0.774E+02 0.403E+02 -.101E+03 -.784E+02 -.175E+01 0.498E+00 0.815E+00 0.846E-04 0.257E-04 -.579E-04
0.219E+02 0.164E+03 -.792E+02 -.221E+02 -.166E+03 0.804E+02 0.195E+00 0.208E+01 -.113E+01 -.272E-04 -.346E-04 0.103E-03
-.471E+02 -.519E+02 -.455E+02 0.453E+02 0.550E+02 0.465E+02 0.174E+01 -.309E+01 -.798E+00 -.656E-04 0.982E-04 -.302E-04
-.438E+02 -.917E+02 -.555E+02 0.419E+02 0.913E+02 0.581E+02 0.198E+01 0.441E+00 -.264E+01 -.983E-05 -.806E-04 -.528E-05
-.214E+03 0.104E+03 0.507E+02 0.216E+03 -.106E+03 -.523E+02 -.203E+01 0.214E+01 0.147E+01 0.127E-03 -.157E-04 -.426E-04
0.487E+02 0.105E+03 0.909E+02 -.504E+02 -.106E+03 -.925E+02 0.182E+01 0.263E+00 0.157E+01 -.160E-03 0.969E-04 -.102E-04
0.681E+02 0.115E+03 -.103E+03 -.698E+02 -.115E+03 0.105E+03 0.142E+01 0.236E+00 -.212E+01 -.225E-04 0.102E-04 0.131E-03
-.814E+02 -.645E+02 0.263E+03 0.117E+03 0.616E+02 -.273E+03 -.360E+02 0.282E+01 0.104E+02 0.165E-03 -.583E-04 -.826E-04
0.818E+02 -.562E+02 -.104E+03 -.886E+02 0.534E+02 0.121E+03 0.674E+01 0.288E+01 -.177E+02 0.172E-03 -.407E-04 -.672E-05
0.679E+02 -.112E+03 0.243E+03 -.341E+02 0.103E+03 -.241E+03 -.339E+02 0.858E+01 -.175E+01 0.483E-04 -.778E-04 -.500E-04
0.237E+03 -.228E+03 -.519E+02 -.221E+03 0.261E+03 0.434E+02 -.159E+02 -.331E+02 0.857E+01 0.326E-04 0.252E-05 0.105E-03
-.400E+02 0.175E+02 0.297E+03 0.239E+02 -.461E+02 -.316E+03 0.160E+02 0.286E+02 0.183E+02 -.250E-04 0.182E-04 -.169E-03
-.217E+03 0.470E+02 -.828E+02 0.222E+03 -.455E+02 0.974E+02 -.485E+01 -.148E+01 -.146E+02 0.144E-04 0.186E-04 -.752E-04
-.898E+02 -.121E+03 0.252E+03 0.794E+02 0.886E+02 -.258E+03 0.105E+02 0.328E+02 0.562E+01 -.329E-04 -.166E-03 -.179E-03
-.312E+03 -.174E+03 -.277E+02 0.339E+03 0.160E+03 0.444E+01 -.264E+02 0.140E+02 0.233E+02 -.477E-04 -.161E-03 -.832E-05
0.330E+01 0.519E+02 -.890E+01 -.345E+01 -.533E+02 0.951E+01 0.296E+00 0.142E+01 -.718E+00 0.111E-03 0.429E-04 0.330E-04
0.102E+03 0.416E+02 -.205E+03 -.101E+03 -.568E+02 0.208E+03 -.109E+01 0.152E+02 -.317E+01 0.157E-04 0.360E-04 0.175E-04
0.322E+02 -.124E+03 0.815E+02 -.475E+02 0.126E+03 -.879E+02 0.152E+02 -.143E+01 0.633E+01 -.857E-04 0.137E-04 -.894E-04
-.475E+02 0.133E+03 -.342E+00 0.464E+02 -.134E+03 0.745E+00 0.115E+01 0.811E+00 -.123E+00 -.606E-05 0.613E-04 0.483E-04
-.735E+02 0.810E+02 -.214E+03 0.604E+02 -.862E+02 0.219E+03 0.130E+02 0.515E+01 -.532E+01 0.159E-06 0.731E-05 0.448E-04
-.759E+02 0.186E+03 0.102E+03 0.619E+02 -.187E+03 -.108E+03 0.140E+02 0.134E+01 0.606E+01 -.278E-04 0.175E-03 0.105E-03
0.446E+02 0.278E+02 -.719E+02 -.462E+02 -.305E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 -.670E-05 -.767E-06 0.290E-04
0.981E+01 -.738E+02 -.428E+02 -.868E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.207E-05 -.159E-05 0.226E-04
0.460E+02 -.466E+02 0.776E+02 -.521E+02 0.499E+02 -.815E+02 0.614E+01 -.338E+01 0.394E+01 0.481E-04 -.231E-04 -.332E-06
0.272E+02 0.633E+02 -.495E+02 -.280E+02 -.656E+02 0.543E+02 0.719E+00 0.229E+01 -.482E+01 0.194E-04 -.617E-05 -.164E-04
-.355E+02 0.601E+02 0.340E+02 0.401E+02 -.620E+02 -.360E+02 -.466E+01 0.190E+01 0.197E+01 -.250E-05 -.826E-05 0.676E-05
0.500E+02 0.583E+02 0.412E+02 -.539E+02 -.600E+02 -.445E+02 0.386E+01 0.171E+01 0.327E+01 0.339E-04 -.800E-05 0.732E-05
0.723E+02 0.143E+02 0.469E+02 -.762E+02 -.137E+02 -.505E+02 0.388E+01 -.556E+00 0.367E+01 -.127E-04 0.205E-05 -.172E-04
0.571E+02 0.405E+02 -.475E+02 -.594E+02 -.423E+02 0.520E+02 0.227E+01 0.178E+01 -.451E+01 -.111E-04 -.145E-05 0.344E-04
0.346E+01 0.677E+02 0.277E+02 -.200E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.177E-04 -.164E-04 -.111E-04
0.649E+02 -.600E+02 0.934E+02 -.695E+02 0.640E+02 -.990E+02 0.459E+01 -.400E+01 0.566E+01 -.469E-05 -.218E-05 -.286E-04
0.114E+03 0.234E+00 -.450E+02 -.121E+03 -.211E+01 0.484E+02 0.737E+01 0.186E+01 -.337E+01 0.422E-04 0.851E-05 0.723E-05
-.104E+02 -.345E+02 0.493E+02 0.114E+02 0.354E+02 -.522E+02 -.104E+01 -.869E+00 0.287E+01 0.310E-04 0.310E-05 0.422E-05
0.976E+01 -.630E+02 -.275E+02 -.982E+01 0.654E+02 0.294E+02 0.551E-01 -.244E+01 -.190E+01 0.258E-04 -.342E-05 0.595E-05
-.941E+01 0.407E+02 -.903E+01 0.110E+02 -.428E+02 0.107E+02 -.151E+01 0.209E+01 -.163E+01 -.265E-04 0.149E-04 -.161E-04
-.459E+01 0.234E+02 0.579E+02 0.470E+01 -.243E+02 -.609E+02 -.165E+00 0.710E+00 0.298E+01 0.149E-05 0.144E-04 0.896E-05
0.273E+02 0.603E+02 -.183E+01 -.293E+02 -.624E+02 0.569E+00 0.195E+01 0.205E+01 0.127E+01 0.181E-04 -.213E-05 0.661E-05
-.150E+02 0.443E+02 -.327E+02 0.174E+02 -.458E+02 0.340E+02 -.248E+01 0.145E+01 -.123E+01 -.115E-04 0.114E-04 -.150E-04
0.869E+02 -.191E+02 -.264E+02 -.936E+02 0.214E+02 0.253E+02 0.671E+01 -.224E+01 0.114E+01 0.330E-04 -.425E-05 0.159E-04
-.177E+02 -.433E+02 -.792E+02 0.211E+02 0.474E+02 0.839E+02 -.338E+01 -.420E+01 -.471E+01 -.104E-04 -.695E-05 -.214E-04
-.398E+02 -.365E+02 0.687E+02 0.449E+02 0.384E+02 -.732E+02 -.519E+01 -.197E+01 0.447E+01 -.201E-04 -.637E-06 -.144E-04
0.700E+01 -.548E+02 -.597E+02 -.611E+01 0.579E+02 0.660E+02 -.107E+01 -.315E+01 -.638E+01 -.136E-04 -.618E-05 -.110E-04
-.215E+02 -.109E+02 -.862E+02 0.209E+02 0.110E+02 0.914E+02 0.618E+00 -.784E-01 -.523E+01 -.141E-04 0.238E-05 0.130E-04
-.953E+02 0.159E+02 -.773E+01 0.100E+03 -.177E+02 0.690E+01 -.492E+01 0.185E+01 0.855E+00 -.170E-04 -.643E-06 -.429E-05
-.382E+02 -.630E+02 0.760E+02 0.412E+02 0.699E+02 -.790E+02 -.304E+01 -.684E+01 0.296E+01 0.455E-06 0.757E-05 -.365E-04
0.122E+02 -.558E+01 -.837E+02 -.122E+02 0.467E+01 0.889E+02 0.160E+00 0.102E+01 -.525E+01 -.202E-04 0.120E-04 0.125E-04
0.326E+02 0.258E+02 0.103E+01 -.356E+02 -.297E+02 -.330E+01 0.301E+01 0.391E+01 0.237E+01 -.260E-04 0.175E-04 -.156E-05
0.385E+02 -.684E+02 -.108E+02 -.407E+02 0.731E+02 0.987E+01 0.227E+01 -.474E+01 0.935E+00 -.156E-04 -.150E-04 0.681E-05
0.106E+02 -.825E+02 0.140E+02 -.107E+02 0.874E+02 -.161E+02 0.170E+00 -.493E+01 0.213E+01 -.919E-05 -.286E-04 0.155E-04
0.356E+01 -.362E+02 -.736E+02 -.333E+01 0.367E+02 0.790E+02 -.228E+00 -.561E+00 -.532E+01 -.845E-05 -.184E-04 0.442E-04
0.614E+02 -.161E+02 -.341E+00 -.662E+02 0.138E+02 -.764E+00 0.475E+01 0.232E+01 0.110E+01 -.148E-04 -.257E-04 0.116E-04
-.360E+02 -.894E+02 0.870E+02 0.380E+02 0.957E+02 -.921E+02 -.202E+01 -.629E+01 0.504E+01 -.473E-05 -.338E-04 -.339E-04
-.380E+02 -.905E+02 -.711E+02 0.383E+02 0.965E+02 0.767E+02 -.341E+00 -.604E+01 -.568E+01 -.860E-05 -.371E-04 0.711E-05
-.480E+02 0.153E+02 0.517E+02 0.487E+02 -.155E+02 -.547E+02 -.718E+00 0.156E+00 0.299E+01 0.222E-04 0.183E-04 -.168E-04
-.727E+02 0.259E+02 -.192E+02 0.752E+02 -.267E+02 0.210E+02 -.245E+01 0.838E+00 -.171E+01 0.203E-04 -.668E-05 0.392E-05
0.361E+02 0.460E+02 0.562E+00 -.388E+02 -.473E+02 0.430E+00 0.263E+01 0.135E+01 -.983E+00 -.436E-04 0.858E-05 0.712E-05
0.551E+01 0.255E+01 0.538E+02 -.607E+01 -.715E+00 -.564E+02 0.542E+00 -.179E+01 0.251E+01 -.242E-04 0.318E-04 -.131E-04
0.338E+02 -.123E+01 -.301E+02 -.360E+02 0.318E+01 0.303E+02 0.231E+01 -.200E+01 -.179E+00 -.184E-04 0.114E-04 0.128E-04
0.171E+02 0.585E+02 -.255E+02 -.182E+02 -.614E+02 0.259E+02 0.111E+01 0.286E+01 -.370E+00 -.544E-05 0.208E-05 0.608E-05
-.296E+02 -.580E+02 -.563E+02 0.309E+02 0.652E+02 0.581E+02 -.132E+01 -.701E+01 -.173E+01 -.757E-05 -.116E-04 0.647E-05
-.772E+02 0.581E+02 -.457E+02 0.832E+02 -.625E+02 0.473E+02 -.578E+01 0.426E+01 -.153E+01 -.120E-04 0.141E-04 -.586E-05
-.711E+02 0.120E+02 0.649E+02 0.761E+02 -.105E+02 -.695E+02 -.511E+01 -.153E+01 0.473E+01 0.448E-04 0.484E-04 -.270E-04
-.358E+02 0.836E+02 -.328E+02 0.377E+02 -.888E+02 0.370E+02 -.193E+01 0.534E+01 -.428E+01 0.978E-05 -.120E-04 0.564E-04
-----------------------------------------------------------------------------------------------
0.378E+02 -.568E+02 -.330E+02 -.142E-12 0.142E-13 0.675E-12 -.378E+02 0.567E+02 0.330E+02 0.266E-03 -.153E-03 -.440E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.46835 10.53561 4.90203 -0.006023 0.002540 0.003928
8.02757 7.93216 4.17107 -0.002778 -0.001026 0.002339
4.12044 9.11060 3.42124 0.002783 0.006191 -0.002028
19.35141 12.78604 7.28680 0.067972 -0.002457 -0.008157
16.49210 11.64238 7.35068 0.071861 -0.181258 0.114072
17.83970 15.52264 7.28475 -0.001077 0.008606 -0.004488
8.08642 9.79623 4.27598 -0.017178 -0.016479 -0.022175
5.06759 10.70440 3.68782 -0.002340 0.012093 -0.005092
10.82837 10.78243 5.41536 0.002050 -0.033945 0.015715
13.48436 9.47907 5.40901 -0.178244 0.081975 -0.154391
11.25836 8.43509 7.28607 -0.044404 0.046778 0.037410
18.18029 11.51100 6.57567 -0.075075 0.002641 0.214087
19.26719 14.51451 6.61283 0.059434 0.046848 0.011279
19.06457 8.45012 6.51492 -0.067332 -0.054763 -0.063812
17.11584 6.42499 5.45860 0.064478 -0.193329 -0.047690
16.96347 7.34086 8.38802 -0.220252 -0.003460 -0.360721
8.46284 10.45526 2.80724 0.007995 -0.014332 -0.009369
9.28387 10.20358 5.33845 -0.014594 0.027630 0.014205
5.80272 11.22452 2.27454 -0.002944 -0.001266 0.012768
4.00622 11.92557 4.09318 0.011065 -0.000150 -0.003403
18.07351 11.67341 4.93413 -0.030606 -0.023932 -0.029532
18.74949 10.00749 6.93188 0.054125 0.038432 0.010765
19.14215 14.29675 4.95635 0.007313 -0.006134 -0.015804
20.69491 15.34243 6.84938 -0.007511 0.037257 0.008922
11.85910 9.51763 6.04475 0.145665 0.000060 -0.104090
10.38510 9.19343 8.56656 -0.020448 0.002068 0.010225
14.07945 11.10031 5.45440 -0.033243 0.053860 -0.072467
17.70199 7.40620 6.78378 0.058320 0.123130 0.280763
18.02309 7.71772 9.68403 -0.109275 -0.037530 -0.013372
18.16477 5.16780 4.89639 0.028378 0.008407 0.008627
6.11971 9.96358 5.77938 0.002541 0.003616 -0.003176
6.70372 11.55251 5.26451 -0.000932 -0.005623 -0.006652
7.69835 10.86015 2.34683 -0.008942 0.002706 -0.007544
7.87239 7.47185 5.15823 -0.001025 -0.003781 0.006380
8.97882 7.55104 3.76953 0.001564 -0.001319 0.001135
7.22396 7.59083 3.50059 0.000652 0.000950 0.000618
3.32490 9.23542 2.67064 -0.000046 -0.000035 -0.000825
3.65454 8.75674 4.35453 -0.001201 0.001864 -0.002228
4.79261 8.31447 3.06741 -0.003808 -0.007613 -0.002692
5.24682 11.68428 1.62597 -0.007786 0.005935 -0.004988
3.15473 11.67946 4.48393 -0.013790 -0.014941 0.009727
11.32077 11.17979 4.06892 -0.012216 0.002115 -0.016813
10.79663 11.95709 6.33328 -0.003387 0.013153 0.005893
14.22484 8.45607 6.21009 0.032203 -0.003369 0.007836
13.56557 9.12649 3.95869 -0.049498 -0.097060 0.024227
10.31695 7.45506 6.67968 -0.037303 -0.053661 0.003549
12.44515 7.75326 7.87116 0.016162 -0.014905 0.011228
9.43644 9.52407 8.39929 0.039546 -0.011252 0.009959
10.86634 9.80305 9.22499 -0.021847 -0.010750 -0.017805
14.83390 11.37278 4.82231 -0.087922 -0.057988 -0.042722
14.24022 11.53496 6.36098 -0.181208 0.036365 -0.074326
19.21445 12.81089 8.38114 0.028363 0.003712 0.003201
20.36985 12.40957 7.10082 0.130080 0.043582 0.016171
18.45075 12.51326 4.59841 -0.000935 0.038391 -0.021266
16.47302 11.44122 8.43373 0.135160 0.112828 -0.040225
15.88250 10.86300 6.87390 0.029193 0.005896 0.098227
16.02577 12.61949 7.15443 0.002037 0.006404 0.045435
17.81674 16.53153 6.84398 0.003611 -0.007748 0.000333
17.90131 15.63355 8.37895 0.005790 -0.001355 -0.004030
16.87722 15.04080 7.05774 -0.012533 -0.003740 -0.001748
19.37910 15.04612 4.38734 0.001117 -0.001253 -0.005313
20.70567 16.04311 7.51934 -0.001546 -0.009486 -0.015414
19.40808 8.35148 5.06342 0.012115 -0.002302 -0.000233
20.23871 8.04585 7.33684 0.029459 -0.018012 0.026797
15.86435 5.78467 5.95226 -0.018975 0.001525 0.010181
16.87155 7.28018 4.26774 -0.012002 0.044230 -0.047253
15.84466 8.33131 8.48289 0.076599 -0.054429 0.030275
16.44594 5.95232 8.56040 0.019363 0.004317 0.031112
18.21373 8.68438 9.91213 0.038814 0.230288 0.076427
18.82589 7.13705 9.88458 0.222803 -0.156600 0.076603
18.90584 5.39166 4.23310 -0.066998 -0.023851 0.061637
18.45261 4.41141 5.51713 -0.031387 0.074743 -0.070217
-----------------------------------------------------------------------------------
total drift: -0.017759 -0.036785 -0.020263
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3402559822 eV
energy without entropy= -383.3796038170 energy(sigma->0) = -383.35337193
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.499 0.013 2.185
5 0.674 1.511 0.017 2.202
6 0.671 1.504 0.017 2.193
7 0.667 0.960 0.334 1.962
8 0.672 0.958 0.317 1.948
9 0.678 0.961 0.266 1.905
10 0.679 0.985 0.238 1.902
11 0.680 0.984 0.237 1.900
12 0.667 0.967 0.340 1.974
13 0.672 0.960 0.319 1.951
14 0.674 0.967 0.275 1.915
15 0.679 0.982 0.237 1.898
16 0.680 0.979 0.235 1.893
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.950 0.010 4.204
22 1.234 2.979 0.005 4.218
23 1.242 2.953 0.010 4.205
24 1.245 2.944 0.010 4.199
25 0.974 2.196 0.006 3.176
26 0.963 2.234 0.014 3.211
27 0.969 2.230 0.014 3.214
28 0.974 2.194 0.006 3.175
29 0.963 2.246 0.014 3.223
30 0.963 2.230 0.014 3.207
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 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 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.155
55 0.161 0.002 0.000 0.163
56 0.162 0.002 0.000 0.164
57 0.162 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.162 0.004 0.000 0.167
70 0.163 0.004 0.000 0.167
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.80 3.04 91.95
total amount of memory used by VASP MPI-rank0 563025. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7993. 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): 701.022
User time (sec): 633.119
System time (sec): 67.903
Elapsed time (sec): 704.214
Maximum memory used (kb): 1305124.
Average memory used (kb): N/A
Minor page faults: 374998
Major page faults: 0
Voluntary context switches: 12719