./iterations/neb0_image06_iter22_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
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 02:47:55
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 0.549 0.582 0.490- 56 1.10 55 1.10 57 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 0.450 0.474 0.361- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.375 0.422 0.486- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.606 0.575 0.438- 22 1.65 21 1.66 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 0.422 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 1.76
16 0.565 0.367 0.559- 68 1.49 67 1.49 29 1.72 28 1.76
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 0.603 0.584 0.329- 54 0.98 12 1.66
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 1.74 9 1.75 11 1.76
26 0.346 0.460 0.571- 48 1.02 49 1.02 11 1.72
27 0.470 0.555 0.364- 51 1.02 50 1.02 10 1.73
28 0.590 0.370 0.453- 14 1.74 15 1.76 16 1.76
29 0.601 0.386 0.646- 70 1.01 69 1.01 16 1.72
30 0.606 0.258 0.327- 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 0.495 0.569 0.322- 27 1.02
51 0.475 0.577 0.425- 27 1.02
52 0.641 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 0.293- 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 1.49
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)
0.215571440 0.526785320 0.326760090
0.267545060 0.396613240 0.278001410
0.137316890 0.455545540 0.228030680
0.645006540 0.639237420 0.485848360
0.549454260 0.581878950 0.489559460
0.594691350 0.776128910 0.485711990
0.269507800 0.489808800 0.284989400
0.168879000 0.535244180 0.245802280
0.360923500 0.539083520 0.360990060
0.449527520 0.474116420 0.360715590
0.375242230 0.421813170 0.485658140
0.605837540 0.575476710 0.438459830
0.642289240 0.725728440 0.440942910
0.635483930 0.422488750 0.434328290
0.570587080 0.321131640 0.363922530
0.565397540 0.367037830 0.558935760
0.282074600 0.522814740 0.187111890
0.309426900 0.510173160 0.355872660
0.193382350 0.561203820 0.151576270
0.133509250 0.596319890 0.272789760
0.602555660 0.583612420 0.328838790
0.624992660 0.500397560 0.462202640
0.638075680 0.714849150 0.330491050
0.689870870 0.767110370 0.456691950
0.395398520 0.475926690 0.402816280
0.346142790 0.459685930 0.571013950
0.469834200 0.554881330 0.364387530
0.590124420 0.370380730 0.452531860
0.600763920 0.385862140 0.645726960
0.605545810 0.258416780 0.326530850
0.203954130 0.498185440 0.385248960
0.223413420 0.577625010 0.350926940
0.256568950 0.543013190 0.156410540
0.262377060 0.373612740 0.343829750
0.299258870 0.377573370 0.251226790
0.240762050 0.379540730 0.233300020
0.110797840 0.461767990 0.177990080
0.121785730 0.437836000 0.290241310
0.159722120 0.415735270 0.204434440
0.174862270 0.584218300 0.108330030
0.105122380 0.583995930 0.298856590
0.377324940 0.558992280 0.271174220
0.359844250 0.597867190 0.422154040
0.474141420 0.422667890 0.414055930
0.452159290 0.456479820 0.264112180
0.343845790 0.372729850 0.445245430
0.414802740 0.387659620 0.524710890
0.314536470 0.476200050 0.559907960
0.362178630 0.490138950 0.614921100
0.494507080 0.568735300 0.321539210
0.475250750 0.576703570 0.424756070
0.640518800 0.640546650 0.558836640
0.678993370 0.620435390 0.473451440
0.615084180 0.625710820 0.306583720
0.548983300 0.571958520 0.561630500
0.528776840 0.543403960 0.457760060
0.534104740 0.631040170 0.476869580
0.593930640 0.826564720 0.456332950
0.596748660 0.781665370 0.558656860
0.562609510 0.752015870 0.470566270
0.646003730 0.752302430 0.292559130
0.690227120 0.802130190 0.501332570
0.646980480 0.417555500 0.337619190
0.674661420 0.402259940 0.489187120
0.528829960 0.289213370 0.396874430
0.562412990 0.364028530 0.284506390
0.528230960 0.416518980 0.565516500
0.548241430 0.297627960 0.570756650
0.607185870 0.434349510 0.660912060
0.627644990 0.356759670 0.659067400
0.630211700 0.269559080 0.282333870
0.615122450 0.220624330 0.367843010
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)
0.21557144 0.52678532 0.32676009
0.26754506 0.39661324 0.27800141
0.13731689 0.45554554 0.22803068
0.64500654 0.63923742 0.48584836
0.54945426 0.58187895 0.48955946
0.59469135 0.77612891 0.48571199
0.26950780 0.48980880 0.28498940
0.16887900 0.53524418 0.24580228
0.36092350 0.53908352 0.36099006
0.44952752 0.47411642 0.36071559
0.37524223 0.42181317 0.48565814
0.60583754 0.57547671 0.43845983
0.64228924 0.72572844 0.44094291
0.63548393 0.42248875 0.43432829
0.57058708 0.32113164 0.36392253
0.56539754 0.36703783 0.55893576
0.28207460 0.52281474 0.18711189
0.30942690 0.51017316 0.35587266
0.19338235 0.56120382 0.15157627
0.13350925 0.59631989 0.27278976
0.60255566 0.58361242 0.32883879
0.62499266 0.50039756 0.46220264
0.63807568 0.71484915 0.33049105
0.68987087 0.76711037 0.45669195
0.39539852 0.47592669 0.40281628
0.34614279 0.45968593 0.57101395
0.46983420 0.55488133 0.36438753
0.59012442 0.37038073 0.45253186
0.60076392 0.38586214 0.64572696
0.60554581 0.25841678 0.32653085
0.20395413 0.49818544 0.38524896
0.22341342 0.57762501 0.35092694
0.25656895 0.54301319 0.15641054
0.26237706 0.37361274 0.34382975
0.29925887 0.37757337 0.25122679
0.24076205 0.37954073 0.23330002
0.11079784 0.46176799 0.17799008
0.12178573 0.43783600 0.29024131
0.15972212 0.41573527 0.20443444
0.17486227 0.58421830 0.10833003
0.10512238 0.58399593 0.29885659
0.37732494 0.55899228 0.27117422
0.35984425 0.59786719 0.42215404
0.47414142 0.42266789 0.41405593
0.45215929 0.45647982 0.26411218
0.34384579 0.37272985 0.44524543
0.41480274 0.38765962 0.52471089
0.31453647 0.47620005 0.55990796
0.36217863 0.49013895 0.61492110
0.49450708 0.56873530 0.32153921
0.47525075 0.57670357 0.42475607
0.64051880 0.64054665 0.55883664
0.67899337 0.62043539 0.47345144
0.61508418 0.62571082 0.30658372
0.54898330 0.57195852 0.56163050
0.52877684 0.54340396 0.45776006
0.53410474 0.63104017 0.47686958
0.59393064 0.82656472 0.45633295
0.59674866 0.78166537 0.55865686
0.56260951 0.75201587 0.47056627
0.64600373 0.75230243 0.29255913
0.69022712 0.80213019 0.50133257
0.64698048 0.41755550 0.33761919
0.67466142 0.40225994 0.48918712
0.52882996 0.28921337 0.39687443
0.56241299 0.36402853 0.28450639
0.52823096 0.41651898 0.56551650
0.54824143 0.29762796 0.57075665
0.60718587 0.43434951 0.66091206
0.62764499 0.35675967 0.65906740
0.63021170 0.26955908 0.28233387
0.61512245 0.22062433 0.36784301
position of ions in cartesian coordinates (Angst):
6.46714320 10.53570640 4.90140135
8.02635180 7.93226480 4.17002115
4.11950670 9.11091080 3.42046020
19.35019620 12.78474840 7.28772540
16.48362780 11.63757900 7.34339190
17.84074050 15.52257820 7.28567985
8.08523400 9.79617600 4.27484100
5.06637000 10.70488360 3.68703420
10.82770500 10.78167040 5.41485090
13.48582560 9.48232840 5.41073385
11.25726690 8.43626340 7.28487210
18.17512620 11.50953420 6.57689745
19.26867720 14.51456880 6.61414365
19.06451790 8.44977500 6.51492435
17.11761240 6.42263280 5.45883795
16.96192620 7.34075660 8.38403640
8.46223800 10.45629480 2.80667835
9.28280700 10.20346320 5.33808990
5.80147050 11.22407640 2.27364405
4.00527750 11.92639780 4.09184640
18.07666980 11.67224840 4.93258185
18.74977980 10.00795120 6.93303960
19.14227040 14.29698300 4.95736575
20.69612610 15.34220740 6.85037925
11.86195560 9.51853380 6.04224420
10.38428370 9.19371860 8.56520925
14.09502600 11.09762660 5.46581295
17.70373260 7.40761460 6.78797790
18.02291760 7.71724280 9.68590440
18.16637430 5.16833560 4.89796275
6.11862390 9.96370880 5.77873440
6.70240260 11.55250020 5.26390410
7.69706850 10.86026380 2.34615810
7.87131180 7.47225480 5.15744625
8.97776610 7.55146740 3.76840185
7.22286150 7.59081460 3.49950030
3.32393520 9.23535980 2.66985120
3.65357190 8.75672000 4.35361965
4.79166360 8.31470540 3.06651660
5.24586810 11.68436600 1.62495045
3.15367140 11.67991860 4.48284885
11.31974820 11.17984560 4.06761330
10.79532750 11.95734380 6.33231060
14.22424260 8.45335780 6.21083895
13.56477870 9.12959640 3.96168270
10.31537370 7.45459700 6.67868145
12.44408220 7.75319240 7.87066335
9.43609410 9.52400100 8.39861940
10.86535890 9.80277900 9.22381650
14.83521240 11.37470600 4.82308815
14.25752250 11.53407140 6.37134105
19.21556400 12.81093300 8.38254960
20.36980110 12.40870780 7.10177160
18.45252540 12.51421640 4.59875580
16.46949900 11.43917040 8.42445750
15.86330520 10.86807920 6.86640090
16.02314220 12.62080340 7.15304370
17.81791920 16.53129440 6.84499425
17.90245980 15.63330740 8.37985290
16.87828530 15.04031740 7.05849405
19.38011190 15.04604860 4.38838695
20.70681360 16.04260380 7.51998855
19.40941440 8.35111000 5.06428785
20.23984260 8.04519880 7.33780680
15.86489880 5.78426740 5.95311645
16.87238970 7.28057060 4.26759585
15.84692880 8.33037960 8.48274750
16.44724290 5.95255920 8.56134975
18.21557610 8.68699020 9.91368090
18.82934970 7.13519340 9.88601100
18.90635100 5.39118160 4.23500805
18.45367350 4.41248660 5.51764515
--------------------------------------------------------------------------------------------------------
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 563029. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7997. 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 2399
Maximum index for augmentation-charges 1427 (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) : 0.1450991E+04 (-0.4422364E+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 = 14852.95476347
-Hartree energ DENC = -20369.09693362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23516731
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00339739
eigenvalues EBANDS = -1102.94871348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.99083848 eV
energy without entropy = 1450.99423587 energy(sigma->0) = 1450.99197094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223401E+04 (-0.1147239E+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 = 14852.95476347
-Hartree energ DENC = -20369.09693362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23516731
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05622807
eigenvalues EBANDS = -2326.40933113
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.58984628 eV
energy without entropy = 227.53361821 energy(sigma->0) = 227.57110359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5929814E+03 (-0.5896856E+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 = 14852.95476347
-Hartree energ DENC = -20369.09693362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23516731
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03117053
eigenvalues EBANDS = -2919.36563351
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.39151363 eV
energy without entropy = -365.42268416 energy(sigma->0) = -365.40190381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6780094E+02 (-0.6754579E+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 = 14852.95476347
-Hartree energ DENC = -20369.09693362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23516731
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03893414
eigenvalues EBANDS = -2987.17433301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.19244952 eV
energy without entropy = -433.23138366 energy(sigma->0) = -433.20542757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1483437E+01 (-0.1480990E+01)
number of electron 184.0000015 magnetization
augmentation part 8.2873425 magnetization
Broyden mixing:
rms(total) = 0.42644E+01 rms(broyden)= 0.42620E+01
rms(prec ) = 0.44242E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.95476347
-Hartree energ DENC = -20369.09693362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.23516731
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03935290
eigenvalues EBANDS = -2988.65818857
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.67588632 eV
energy without entropy = -434.71523922 energy(sigma->0) = -434.68900395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4581728E+02 (-0.1483290E+02)
number of electron 184.0000004 magnetization
augmentation part 6.3911513 magnetization
Broyden mixing:
rms(total) = 0.20825E+01 rms(broyden)= 0.20817E+01
rms(prec ) = 0.21207E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.95476347
-Hartree energ DENC = -20797.34196751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.48489586
PAW double counting = 10130.41593172 -9984.92904119
entropy T*S EENTRO = 0.04455215
eigenvalues EBANDS = -2534.72944163
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.85860153 eV
energy without entropy = -388.90315368 energy(sigma->0) = -388.87345225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3434359E+01 (-0.1320949E+01)
number of electron 184.0000005 magnetization
augmentation part 6.1002152 magnetization
Broyden mixing:
rms(total) = 0.10407E+01 rms(broyden)= 0.10404E+01
rms(prec ) = 0.10658E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
1.2873 1.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.95476347
-Hartree energ DENC = -20940.00808498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.64523783
PAW double counting = 15039.10595882 -14894.34057667
entropy T*S EENTRO = 0.02712762
eigenvalues EBANDS = -2396.05037433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.42424263 eV
energy without entropy = -385.45137026 energy(sigma->0) = -385.43328518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1465791E+01 (-0.2013344E+00)
number of electron 184.0000005 magnetization
augmentation part 6.1960355 magnetization
Broyden mixing:
rms(total) = 0.42983E+00 rms(broyden)= 0.42977E+00
rms(prec ) = 0.44873E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
2.2649 1.0719 1.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.95476347
-Hartree energ DENC = -21013.86488352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.61572465
PAW double counting = 17266.11044452 -17121.55890157
entropy T*S EENTRO = 0.04653928
eigenvalues EBANDS = -2324.50384380
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.95845137 eV
energy without entropy = -384.00499065 energy(sigma->0) = -383.97396446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5475239E+00 (-0.6853831E-01)
number of electron 184.0000006 magnetization
augmentation part 6.1685632 magnetization
Broyden mixing:
rms(total) = 0.11946E+00 rms(broyden)= 0.11925E+00
rms(prec ) = 0.14017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3122
2.3308 1.0675 1.0675 0.7833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.95476347
-Hartree energ DENC = -21096.91623509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.75427340
PAW double counting = 18943.21213509 -18798.96751537
entropy T*S EENTRO = 0.04226137
eigenvalues EBANDS = -2244.73231598
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41092752 eV
energy without entropy = -383.45318889 energy(sigma->0) = -383.42501464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.6003997E-01 (-0.3765096E-01)
number of electron 184.0000005 magnetization
augmentation part 6.1564894 magnetization
Broyden mixing:
rms(total) = 0.11968E+00 rms(broyden)= 0.11941E+00
rms(prec ) = 0.13810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1608
2.2955 1.1995 0.9512 0.9512 0.4069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.95476347
-Hartree energ DENC = -21115.34538446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29499351
PAW double counting = 19045.93595649 -18901.67433079
entropy T*S EENTRO = 0.05288063
eigenvalues EBANDS = -2226.81147200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35088755 eV
energy without entropy = -383.40376818 energy(sigma->0) = -383.36851442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2200185E-01 (-0.2974053E-01)
number of electron 184.0000005 magnetization
augmentation part 6.1585511 magnetization
Broyden mixing:
rms(total) = 0.89911E-01 rms(broyden)= 0.89606E-01
rms(prec ) = 0.10592E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1181
2.2198 1.5089 1.0529 1.0529 0.5818 0.2924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.95476347
-Hartree energ DENC = -21123.10484138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.39876001
PAW double counting = 19027.62242007 -18883.32616909
entropy T*S EENTRO = 0.05554096
eigenvalues EBANDS = -2219.17106534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32888570 eV
energy without entropy = -383.38442666 energy(sigma->0) = -383.34739935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2634898E-01 (-0.5706209E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1553333 magnetization
Broyden mixing:
rms(total) = 0.59382E-01 rms(broyden)= 0.59267E-01
rms(prec ) = 0.74799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2009
2.1954 2.1954 1.1520 1.1520 0.9545 0.3785 0.3785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.95476347
-Hartree energ DENC = -21136.27192202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62035682
PAW double counting = 19014.80864402 -18870.46387907
entropy T*S EENTRO = 0.05198520
eigenvalues EBANDS = -2206.24419073
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30253672 eV
energy without entropy = -383.35452191 energy(sigma->0) = -383.31986511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1493558E-01 (-0.1179480E-01)
number of electron 184.0000005 magnetization
augmentation part 6.1556693 magnetization
Broyden mixing:
rms(total) = 0.70098E-01 rms(broyden)= 0.69918E-01
rms(prec ) = 0.80215E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1569
2.3796 2.3796 1.1106 1.1106 0.7963 0.7963 0.3412 0.3412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.95476347
-Hartree energ DENC = -21157.80149966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97343916
PAW double counting = 19007.29049776 -18862.88634391
entropy T*S EENTRO = 0.05205074
eigenvalues EBANDS = -2185.11221429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28760113 eV
energy without entropy = -383.33965187 energy(sigma->0) = -383.30495138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1053300E-01 (-0.1577324E-02)
number of electron 184.0000005 magnetization
augmentation part 6.1531078 magnetization
Broyden mixing:
rms(total) = 0.34498E-01 rms(broyden)= 0.34425E-01
rms(prec ) = 0.43877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1915
2.6470 2.6470 1.0867 1.0867 0.8489 0.8489 0.8299 0.3914 0.3371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.95476347
-Hartree energ DENC = -21166.01227955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10806547
PAW double counting = 19003.99336815 -18859.57725330
entropy T*S EENTRO = 0.05046035
eigenvalues EBANDS = -2177.03589832
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27706813 eV
energy without entropy = -383.32752848 energy(sigma->0) = -383.29388825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1897097E-02 (-0.2032216E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1493782 magnetization
Broyden mixing:
rms(total) = 0.29312E-01 rms(broyden)= 0.29135E-01
rms(prec ) = 0.35989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
3.1095 2.5242 1.1269 1.1269 1.0019 0.8200 0.8200 0.6217 0.4185 0.3302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.95476347
-Hartree energ DENC = -21179.98293559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29700899
PAW double counting = 18987.80894321 -18843.37338477
entropy T*S EENTRO = 0.05124660
eigenvalues EBANDS = -2163.27631272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27896522 eV
energy without entropy = -383.33021182 energy(sigma->0) = -383.29604742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.3248081E-02 (-0.1339255E-02)
number of electron 184.0000006 magnetization
augmentation part 6.1493512 magnetization
Broyden mixing:
rms(total) = 0.17581E-01 rms(broyden)= 0.17495E-01
rms(prec ) = 0.23340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1584
3.2979 2.4962 1.1865 1.1865 1.0631 0.8538 0.8538 0.5055 0.4856 0.4856
0.3283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.95476347
-Hartree energ DENC = -21186.48643409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36470075
PAW double counting = 18977.92798773 -18833.48309011
entropy T*S EENTRO = 0.04975576
eigenvalues EBANDS = -2156.85160240
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28221330 eV
energy without entropy = -383.33196906 energy(sigma->0) = -383.29879856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6575897E-02 (-0.3983178E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1492700 magnetization
Broyden mixing:
rms(total) = 0.11225E-01 rms(broyden)= 0.11197E-01
rms(prec ) = 0.16092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2207
3.6935 2.4639 1.6591 1.1609 1.1609 0.9135 0.9135 0.8880 0.5762 0.3282
0.4451 0.4451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.95476347
-Hartree energ DENC = -21191.80391605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40509472
PAW double counting = 18969.91434558 -18825.46748542
entropy T*S EENTRO = 0.05067104
eigenvalues EBANDS = -2151.58396813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28878920 eV
energy without entropy = -383.33946024 energy(sigma->0) = -383.30567955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1239014E-01 (-0.3106780E-03)
number of electron 184.0000006 magnetization
augmentation part 6.1483507 magnetization
Broyden mixing:
rms(total) = 0.15966E-01 rms(broyden)= 0.15936E-01
rms(prec ) = 0.18541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3455
4.8191 2.5767 2.3020 1.2635 1.0854 1.0854 0.9143 0.9143 0.7631 0.3285
0.5068 0.5068 0.4254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.95476347
-Hartree energ DENC = -21200.45320251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46281093
PAW double counting = 18961.00273831 -18816.55455608
entropy T*S EENTRO = 0.05064873
eigenvalues EBANDS = -2143.00608779
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30117934 eV
energy without entropy = -383.35182807 energy(sigma->0) = -383.31806225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8618407E-02 (-0.2021506E-03)
number of electron 184.0000005 magnetization
augmentation part 6.1487156 magnetization
Broyden mixing:
rms(total) = 0.56033E-02 rms(broyden)= 0.55707E-02
rms(prec ) = 0.70462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4020
5.6514 2.6124 2.4577 1.3484 1.0920 1.0920 0.9981 0.9981 0.7982 0.7982
0.3284 0.5119 0.5119 0.4294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.95476347
-Hartree energ DENC = -21206.21926618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48435490
PAW double counting = 18953.38694975 -18808.93590740
entropy T*S EENTRO = 0.05063756
eigenvalues EBANDS = -2137.27303544
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30979775 eV
energy without entropy = -383.36043531 energy(sigma->0) = -383.32667693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6655225E-02 (-0.9945130E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1488003 magnetization
Broyden mixing:
rms(total) = 0.44354E-02 rms(broyden)= 0.44277E-02
rms(prec ) = 0.52985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3853
5.8939 2.7008 2.4895 1.2492 1.1174 1.1174 1.0901 1.0901 0.8080 0.8080
0.3284 0.5377 0.5377 0.5813 0.4301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.95476347
-Hartree energ DENC = -21208.08885812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48564652
PAW double counting = 18955.71859150 -18811.26740887
entropy T*S EENTRO = 0.05054300
eigenvalues EBANDS = -2135.41143606
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31645297 eV
energy without entropy = -383.36699597 energy(sigma->0) = -383.33330064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3276582E-02 (-0.1312585E-04)
number of electron 184.0000006 magnetization
augmentation part 6.1485663 magnetization
Broyden mixing:
rms(total) = 0.32911E-02 rms(broyden)= 0.32853E-02
rms(prec ) = 0.40157E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4568
6.4989 2.9468 2.4416 1.3746 1.3746 1.3581 1.0070 1.0070 0.9124 0.9124
0.8445 0.8445 0.3284 0.5143 0.5143 0.4288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.95476347
-Hartree energ DENC = -21208.64034053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48295982
PAW double counting = 18959.33860674 -18814.88740501
entropy T*S EENTRO = 0.05052314
eigenvalues EBANDS = -2134.86054278
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31972955 eV
energy without entropy = -383.37025269 energy(sigma->0) = -383.33657060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5919320E-02 (-0.3735702E-04)
number of electron 184.0000005 magnetization
augmentation part 6.1486300 magnetization
Broyden mixing:
rms(total) = 0.24881E-02 rms(broyden)= 0.24848E-02
rms(prec ) = 0.29883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5221
7.1065 3.4554 2.3409 2.3409 1.2499 1.0658 1.0658 0.9062 0.9062 1.0100
1.0100 0.9049 0.7189 0.3284 0.5181 0.5181 0.4290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.95476347
-Hartree energ DENC = -21209.46280279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47293337
PAW double counting = 18964.55514862 -18820.10282235
entropy T*S EENTRO = 0.05040148
eigenvalues EBANDS = -2134.03497627
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32564887 eV
energy without entropy = -383.37605035 energy(sigma->0) = -383.34244937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3046610E-02 (-0.1737050E-04)
number of electron 184.0000005 magnetization
augmentation part 6.1485103 magnetization
Broyden mixing:
rms(total) = 0.17177E-02 rms(broyden)= 0.17161E-02
rms(prec ) = 0.19782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5380
7.4160 3.6432 2.4171 2.4171 1.2086 1.2086 1.0639 1.0639 1.0555 1.0555
0.9416 0.8486 0.8486 0.7043 0.3284 0.5173 0.5173 0.4290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.95476347
-Hartree energ DENC = -21209.84509555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46830262
PAW double counting = 18967.50008870 -18823.04760093
entropy T*S EENTRO = 0.05041286
eigenvalues EBANDS = -2133.65127224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32869548 eV
energy without entropy = -383.37910834 energy(sigma->0) = -383.34549977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9960525E-03 (-0.3718293E-05)
number of electron 184.0000005 magnetization
augmentation part 6.1484401 magnetization
Broyden mixing:
rms(total) = 0.11398E-02 rms(broyden)= 0.11382E-02
rms(prec ) = 0.13423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5740
7.5459 4.0353 2.4661 2.4661 1.4092 1.4092 1.1499 1.1499 1.0069 1.0069
1.1033 0.8757 0.8757 0.8745 0.7395 0.3284 0.5174 0.5174 0.4290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.95476347
-Hartree energ DENC = -21209.92989482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46569780
PAW double counting = 18966.57914051 -18822.12654488
entropy T*S EENTRO = 0.05047053
eigenvalues EBANDS = -2133.56502975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32969154 eV
energy without entropy = -383.38016207 energy(sigma->0) = -383.34651505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1005688E-02 (-0.4665244E-05)
number of electron 184.0000005 magnetization
augmentation part 6.1483444 magnetization
Broyden mixing:
rms(total) = 0.84439E-03 rms(broyden)= 0.84356E-03
rms(prec ) = 0.95744E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6154
7.9420 4.6227 2.5551 2.5551 1.7748 1.0590 1.0590 1.3189 1.1955 1.0865
1.0865 0.8651 0.8651 0.9016 0.9016 0.7269 0.3284 0.5174 0.5174 0.4290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.95476347
-Hartree energ DENC = -21210.00679809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46498891
PAW double counting = 18965.87108462 -18821.41874896
entropy T*S EENTRO = 0.05048735
eigenvalues EBANDS = -2133.48818011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33069722 eV
energy without entropy = -383.38118457 energy(sigma->0) = -383.34752634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4339521E-03 (-0.1141802E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1483420 magnetization
Broyden mixing:
rms(total) = 0.53015E-03 rms(broyden)= 0.52837E-03
rms(prec ) = 0.60566E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6379
8.2483 4.8813 2.5554 2.5554 1.8747 1.1858 1.1858 1.2539 1.2539 1.1608
1.1608 0.9012 0.9012 0.9492 0.9063 0.9063 0.7237 0.3284 0.5174 0.5174
0.4290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.95476347
-Hartree energ DENC = -21210.06306461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46458268
PAW double counting = 18965.65952299 -18821.20727580
entropy T*S EENTRO = 0.05047439
eigenvalues EBANDS = -2133.43183989
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33113118 eV
energy without entropy = -383.38160557 energy(sigma->0) = -383.34795597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2165937E-03 (-0.1589937E-05)
number of electron 184.0000006 magnetization
augmentation part 6.1484243 magnetization
Broyden mixing:
rms(total) = 0.47056E-03 rms(broyden)= 0.46997E-03
rms(prec ) = 0.52553E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6511
8.2889 5.1978 2.6015 2.6015 2.0327 1.1976 1.1976 1.3259 1.3259 1.2875
1.2875 0.9392 0.9392 1.0005 0.8854 0.8854 0.8071 0.7315 0.3284 0.5174
0.5174 0.4290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.95476347
-Hartree energ DENC = -21210.09164145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46446816
PAW double counting = 18965.70543225 -18821.25317994
entropy T*S EENTRO = 0.05046582
eigenvalues EBANDS = -2133.40336168
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33134777 eV
energy without entropy = -383.38181359 energy(sigma->0) = -383.34816971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1324716E-03 (-0.3355446E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1483843 magnetization
Broyden mixing:
rms(total) = 0.27481E-03 rms(broyden)= 0.27475E-03
rms(prec ) = 0.31803E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6808
8.4842 5.6068 3.0098 2.5290 1.9634 1.9634 1.2310 1.2310 1.2827 1.2827
1.0866 1.0866 0.9150 0.9150 0.9384 0.9384 0.8636 0.8076 0.7301 0.3284
0.5174 0.5174 0.4290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.95476347
-Hartree energ DENC = -21210.10393589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46460073
PAW double counting = 18965.51892368 -18821.06682131
entropy T*S EENTRO = 0.05047198
eigenvalues EBANDS = -2133.39118851
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33148024 eV
energy without entropy = -383.38195222 energy(sigma->0) = -383.34830424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7612399E-04 (-0.4396042E-06)
number of electron 184.0000005 magnetization
augmentation part 6.1483586 magnetization
Broyden mixing:
rms(total) = 0.23870E-03 rms(broyden)= 0.23789E-03
rms(prec ) = 0.26095E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6630
8.4890 5.8222 3.1776 2.5243 2.0052 2.0052 1.1409 1.1409 1.1538 1.1538
1.1563 1.1563 0.9533 0.9533 0.9654 0.9276 0.9276 0.8714 0.8714 0.7242
0.3284 0.5174 0.5174 0.4290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.95476347
-Hartree energ DENC = -21210.11304295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46446688
PAW double counting = 18965.38135743 -18820.92918954
entropy T*S EENTRO = 0.05046837
eigenvalues EBANDS = -2133.38208562
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33155637 eV
energy without entropy = -383.38202473 energy(sigma->0) = -383.34837915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2513501E-04 (-0.1021739E-06)
number of electron 184.0000006 magnetization
augmentation part 6.1483702 magnetization
Broyden mixing:
rms(total) = 0.14036E-03 rms(broyden)= 0.14025E-03
rms(prec ) = 0.16154E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6872
8.6379 5.9965 3.5039 2.4561 2.2212 1.2523 1.2523 1.4771 1.4771 1.4385
1.3040 1.1322 1.1322 0.9124 0.9124 0.9151 0.9151 0.9681 0.9149 0.8415
0.7278 0.3284 0.5174 0.5174 0.4290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.95476347
-Hartree energ DENC = -21210.11641226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46435240
PAW double counting = 18965.30815308 -18820.85593839
entropy T*S EENTRO = 0.05046737
eigenvalues EBANDS = -2133.37867276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33158150 eV
energy without entropy = -383.38204887 energy(sigma->0) = -383.34840396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2888214E-04 (-0.2528727E-06)
number of electron 184.0000005 magnetization
augmentation part 6.1484307 magnetization
Broyden mixing:
rms(total) = 0.25811E-03 rms(broyden)= 0.25796E-03
rms(prec ) = 0.27262E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6836
8.6908 6.1476 3.7214 2.4990 2.4990 1.7460 1.7460 1.1759 1.1759 1.1766
1.1766 1.1019 1.1019 0.9356 0.9356 0.9965 0.9965 0.8751 0.8751 0.3284
0.4290 0.5174 0.5174 0.8719 0.7238 0.8120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.95476347
-Hartree energ DENC = -21210.12483967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46426249
PAW double counting = 18965.23181126 -18820.77953010
entropy T*S EENTRO = 0.05046600
eigenvalues EBANDS = -2133.37024943
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33161038 eV
energy without entropy = -383.38207639 energy(sigma->0) = -383.34843238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1388977E-04 (-0.6219461E-07)
number of electron 184.0000005 magnetization
augmentation part 6.1484242 magnetization
Broyden mixing:
rms(total) = 0.17831E-03 rms(broyden)= 0.17825E-03
rms(prec ) = 0.18710E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7044
8.6805 6.4835 4.0886 2.5734 2.5734 1.8512 1.8512 1.1062 1.1062 1.2801
1.2801 1.0438 1.0438 1.0941 1.0941 1.0221 1.0221 0.9058 0.9058 0.3284
0.4290 0.5174 0.5174 0.8876 0.7216 0.8053 0.8053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.95476347
-Hartree energ DENC = -21210.13085884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46438239
PAW double counting = 18965.30021979 -18820.84798092
entropy T*S EENTRO = 0.05046703
eigenvalues EBANDS = -2133.36432279
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33162427 eV
energy without entropy = -383.38209130 energy(sigma->0) = -383.34844662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9334244E-05 (-0.9867379E-07)
number of electron 184.0000005 magnetization
augmentation part 6.1484242 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14852.95476347
-Hartree energ DENC = -21210.13407485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46446220
PAW double counting = 18965.34563127 -18820.89341583
entropy T*S EENTRO = 0.05046687
eigenvalues EBANDS = -2133.36117233
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33163361 eV
energy without entropy = -383.38210048 energy(sigma->0) = -383.34845590
--------------------------------------------------------------------------------------------------------
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 -57.5694 2 -57.4073 3 -57.9567 4 -57.6542 5 -57.5404
6 -58.0398 7 -93.0467 8 -93.5086 9 -93.0312 10 -92.7790
11 -92.7495 12 -93.1859 13 -93.5927 14 -93.1318 15 -92.8077
16 -92.7767 17 -79.3506 18 -79.6908 19 -80.4182 20 -80.2322
21 -79.5852 22 -79.8263 23 -80.5230 24 -80.3020 25 -71.9636
26 -72.1990 27 -72.2262 28 -71.9229 29 -72.1379 30 -72.3089
31 -41.6859 32 -41.5925 33 -43.3970 34 -41.2034 35 -41.1598
36 -41.2636 37 -41.7543 38 -41.7891 39 -41.7237 40 -44.7409
41 -44.6774 42 -39.7326 43 -39.7214 44 -39.7479 45 -39.7376
46 -39.7064 47 -39.7895 48 -42.8948 49 -42.9131 50 -42.8931
51 -42.9701 52 -41.7954 53 -41.7145 54 -43.6060 55 -41.4145
56 -41.4174 57 -41.5369 58 -41.8331 59 -41.8622 60 -41.8111
61 -44.8428 62 -44.7450 63 -39.9254 64 -39.8372 65 -39.8315
66 -39.8292 67 -39.7142 68 -39.7881 69 -42.9215 70 -42.9284
71 -43.0107 72 -43.0237
E-fermi : -5.1668 XC(G=0): -1.0255 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0819 2.00000
2 -24.9935 2.00000
3 -24.5283 2.00000
4 -24.4370 2.00000
5 -24.2060 2.00000
6 -24.0462 2.00000
7 -23.6916 2.00000
8 -23.5131 2.00000
9 -20.5541 2.00000
10 -20.4986 2.00000
11 -20.3259 2.00000
12 -20.3218 2.00000
13 -19.5361 2.00000
14 -19.5345 2.00000
15 -17.3286 2.00000
16 -17.2155 2.00000
17 -16.8536 2.00000
18 -16.6857 2.00000
19 -16.4484 2.00000
20 -16.2600 2.00000
21 -13.7354 2.00000
22 -13.5807 2.00000
23 -13.3884 2.00000
24 -13.2155 2.00000
25 -12.8058 2.00000
26 -12.7506 2.00000
27 -12.5817 2.00000
28 -12.4995 2.00000
29 -12.2829 2.00000
30 -12.1206 2.00000
31 -11.7262 2.00000
32 -11.6092 2.00000
33 -11.4220 2.00000
34 -11.3334 2.00000
35 -11.3207 2.00000
36 -11.2845 2.00000
37 -10.5717 2.00000
38 -10.5131 2.00000
39 -10.2717 2.00000
40 -10.1649 2.00000
41 -10.0438 2.00000
42 -9.9118 2.00000
43 -9.8744 2.00000
44 -9.7726 2.00000
45 -9.6699 2.00000
46 -9.6605 2.00000
47 -9.5605 2.00000
48 -9.5339 2.00000
49 -9.4378 2.00000
50 -9.3978 2.00000
51 -9.3142 2.00000
52 -9.2330 2.00000
53 -9.1597 2.00000
54 -9.0813 2.00000
55 -9.0618 2.00000
56 -8.9152 2.00000
57 -8.8350 2.00000
58 -8.6923 2.00000
59 -8.6409 2.00000
60 -8.6239 2.00000
61 -8.4846 2.00000
62 -8.4444 2.00000
63 -8.2118 2.00000
64 -8.1653 2.00000
65 -8.1241 2.00000
66 -8.0546 2.00000
67 -7.9110 2.00000
68 -7.9069 2.00000
69 -7.8700 2.00000
70 -7.7750 2.00000
71 -7.5351 2.00000
72 -7.4643 2.00000
73 -7.4527 2.00000
74 -7.3409 2.00000
75 -7.2105 2.00000
76 -7.1254 2.00000
77 -7.0544 2.00000
78 -7.0195 2.00000
79 -6.8949 2.00000
80 -6.8371 2.00000
81 -6.8055 2.00000
82 -6.7218 2.00000
83 -6.7124 2.00000
84 -6.5440 2.00000
85 -6.1179 2.00000
86 -6.0510 2.00000
87 -5.9269 2.00000
88 -5.8726 2.00001
89 -5.3796 2.06113
90 -5.3728 2.05593
91 -5.3304 1.98904
92 -5.2997 1.89389
93 -0.8357 -0.00000
94 -0.7541 -0.00000
95 -0.3788 -0.00000
96 -0.2911 -0.00000
97 -0.1893 -0.00000
98 -0.1097 -0.00000
99 -0.0372 -0.00000
100 0.0098 -0.00000
101 0.1590 0.00000
102 0.2592 0.00000
103 0.2818 0.00000
104 0.3454 0.00000
105 0.3885 0.00000
106 0.4118 0.00000
107 0.5251 0.00000
108 0.5520 0.00000
109 0.5762 0.00000
110 0.6206 0.00000
111 0.6646 0.00000
112 0.6768 0.00000
113 0.6870 0.00000
114 0.7123 0.00000
115 0.7548 0.00000
116 0.7916 0.00000
117 0.8109 0.00000
118 0.8261 0.00000
119 0.8482 0.00000
120 0.8678 0.00000
121 0.9151 0.00000
122 0.9245 0.00000
123 0.9533 0.00000
124 1.0598 0.00000
125 1.0827 0.00000
126 1.0844 0.00000
127 1.0982 0.00000
128 1.1286 0.00000
129 1.1544 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.998 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.445 -0.003 0.005 -18.660 0.005 -0.009
-0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.651 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.638
total augmentation occupancy for first ion, spin component: 1
7.241 -3.067 0.101 0.203 -0.040 0.015 0.031 -0.006
-3.067 1.326 -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 1.599 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 4927.15012 4299.74333 5626.04855 684.29583 -462.55129 1304.07836
Hartree 6889.99645 6434.73311 7885.40799 585.71009 -391.18473 1253.02694
E(xc) -723.96846 -724.36627 -724.14134 0.25968 -0.29635 -0.01584
Local -13807.67822-12723.62041-15480.00101 -1263.05523 832.15496 -2559.31774
n-local -65.46093 -62.62852 -64.45454 -0.23993 -0.27047 -1.56824
augment 10.91991 10.17553 10.06879 -0.34355 1.45195 -0.03514
Kinetic 2747.34721 2742.63412 2723.71410 -5.94190 20.87144 4.99614
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.9311769 -10.5663575 -10.5947224 0.6849852 0.1755016 1.1644838
in kB -1.5899255 -1.8810198 -1.8860693 0.1219409 0.0312427 0.2073011
external PRESSURE = -1.7856715 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 -.309E+02 -.107E+03 -.997E+02 0.296E+02 0.103E+03 -.117E+01 0.137E+01 0.329E+01 -.111E-03 0.136E-04 0.343E-04
0.600E+02 0.183E+03 0.280E+02 -.597E+02 -.180E+03 -.277E+02 -.314E+00 -.304E+01 -.270E+00 -.368E-04 -.142E-03 -.684E-04
0.156E+03 0.112E+03 0.250E+02 -.154E+03 -.109E+03 -.247E+02 -.165E+01 -.259E+01 -.245E+00 -.411E-04 0.273E-04 0.731E-05
-.135E+03 -.323E+02 -.105E+03 0.133E+03 0.325E+02 0.102E+03 0.265E+01 -.254E+00 0.254E+01 -.184E-04 -.565E-04 -.122E-04
0.589E+02 -.689E+02 -.104E+03 -.560E+02 0.683E+02 0.103E+03 -.283E+01 0.553E+00 0.119E+01 0.635E-04 -.223E-04 0.293E-04
0.512E+02 -.153E+03 -.631E+02 -.490E+02 0.151E+03 0.619E+02 -.220E+01 0.165E+01 0.123E+01 0.232E-04 -.124E-03 0.697E-04
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0.119E+03 0.232E+02 -.215E+02 -.119E+03 -.260E+02 0.232E+02 0.133E+00 0.286E+01 -.166E+01 -.401E-05 -.525E-04 0.342E-04
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0.486E+02 0.105E+03 0.905E+02 -.504E+02 -.106E+03 -.921E+02 0.183E+01 0.384E+00 0.164E+01 0.187E-03 -.110E-03 0.151E-04
0.685E+02 0.115E+03 -.104E+03 -.698E+02 -.115E+03 0.106E+03 0.141E+01 0.212E+00 -.193E+01 0.261E-03 0.262E-04 0.436E-04
-.815E+02 -.647E+02 0.262E+03 0.117E+03 0.619E+02 -.273E+03 -.360E+02 0.276E+01 0.104E+02 0.903E-05 0.429E-04 -.207E-03
0.817E+02 -.561E+02 -.104E+03 -.885E+02 0.533E+02 0.121E+03 0.684E+01 0.285E+01 -.177E+02 -.389E-03 0.445E-04 0.991E-04
0.679E+02 -.112E+03 0.243E+03 -.340E+02 0.103E+03 -.241E+03 -.338E+02 0.861E+01 -.173E+01 -.275E-04 -.101E-03 -.212E-04
0.237E+03 -.228E+03 -.519E+02 -.221E+03 0.261E+03 0.433E+02 -.159E+02 -.332E+02 0.858E+01 -.407E-04 -.175E-03 0.122E-03
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0.360E+01 0.518E+02 -.853E+01 -.381E+01 -.533E+02 0.912E+01 0.265E+00 0.151E+01 -.650E+00 0.402E-03 -.119E-04 -.325E-03
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-.477E+02 0.134E+03 0.226E+00 0.467E+02 -.134E+03 0.212E+00 0.109E+01 0.697E+00 -.463E+00 0.113E-03 -.133E-03 0.686E-04
-.735E+02 0.809E+02 -.213E+03 0.603E+02 -.862E+02 0.219E+03 0.131E+02 0.524E+01 -.573E+01 -.270E-04 -.627E-04 -.125E-03
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0.446E+02 0.278E+02 -.719E+02 -.462E+02 -.305E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 -.293E-04 0.889E-05 0.158E-04
0.980E+01 -.738E+02 -.428E+02 -.867E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.199E-04 -.362E-05 0.152E-04
0.460E+02 -.465E+02 0.775E+02 -.521E+02 0.498E+02 -.815E+02 0.614E+01 -.337E+01 0.394E+01 0.125E-04 -.783E-05 -.189E-04
0.272E+02 0.633E+02 -.495E+02 -.279E+02 -.656E+02 0.543E+02 0.719E+00 0.229E+01 -.482E+01 -.508E-05 -.323E-04 -.843E-05
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0.500E+02 0.583E+02 0.412E+02 -.538E+02 -.600E+02 -.445E+02 0.386E+01 0.171E+01 0.327E+01 0.115E-05 -.278E-04 -.145E-04
0.723E+02 0.143E+02 0.469E+02 -.761E+02 -.138E+02 -.505E+02 0.388E+01 -.554E+00 0.367E+01 -.167E-04 0.421E-05 -.127E-04
0.571E+02 0.405E+02 -.475E+02 -.594E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.185E-04 0.538E-05 0.277E-04
0.345E+01 0.677E+02 0.277E+02 -.199E+00 -.716E+02 -.295E+02 -.326E+01 0.393E+01 0.175E+01 0.518E-05 -.105E-04 -.117E-04
0.648E+02 -.600E+02 0.934E+02 -.694E+02 0.640E+02 -.990E+02 0.458E+01 -.400E+01 0.566E+01 -.990E-05 -.782E-05 -.242E-04
0.114E+03 0.249E+00 -.450E+02 -.121E+03 -.212E+01 0.484E+02 0.736E+01 0.186E+01 -.337E+01 -.550E-04 -.284E-04 0.486E-04
-.105E+02 -.345E+02 0.493E+02 0.115E+02 0.354E+02 -.522E+02 -.103E+01 -.868E+00 0.287E+01 0.409E-04 0.394E-04 -.447E-04
0.975E+01 -.629E+02 -.275E+02 -.980E+01 0.654E+02 0.294E+02 0.583E-01 -.245E+01 -.190E+01 0.139E-04 0.669E-04 -.249E-05
-.928E+01 0.408E+02 -.896E+01 0.108E+02 -.429E+02 0.106E+02 -.150E+01 0.209E+01 -.162E+01 0.667E-04 -.222E-04 -.951E-05
-.453E+01 0.234E+02 0.580E+02 0.464E+01 -.242E+02 -.610E+02 -.160E+00 0.720E+00 0.299E+01 0.543E-04 0.225E-06 -.275E-04
0.273E+02 0.603E+02 -.184E+01 -.293E+02 -.623E+02 0.583E+00 0.195E+01 0.205E+01 0.126E+01 -.877E-06 -.103E-03 -.638E-04
-.149E+02 0.444E+02 -.327E+02 0.174E+02 -.458E+02 0.340E+02 -.247E+01 0.146E+01 -.123E+01 0.976E-04 -.737E-04 -.137E-04
0.870E+02 -.192E+02 -.264E+02 -.937E+02 0.214E+02 0.253E+02 0.673E+01 -.224E+01 0.114E+01 -.287E-03 0.122E-03 -.224E-04
-.177E+02 -.432E+02 -.792E+02 0.211E+02 0.474E+02 0.839E+02 -.338E+01 -.421E+01 -.472E+01 0.138E-03 0.205E-03 0.210E-03
-.391E+02 -.369E+02 0.697E+02 0.442E+02 0.389E+02 -.744E+02 -.516E+01 -.202E+01 0.460E+01 -.277E-04 -.607E-05 0.121E-04
0.750E+01 -.547E+02 -.596E+02 -.661E+01 0.579E+02 0.659E+02 -.108E+01 -.316E+01 -.639E+01 0.198E-04 -.890E-05 -.635E-04
-.216E+02 -.109E+02 -.862E+02 0.210E+02 0.110E+02 0.914E+02 0.606E+00 -.829E-01 -.523E+01 -.817E-05 -.939E-05 0.727E-06
-.952E+02 0.159E+02 -.776E+01 0.100E+03 -.177E+02 0.692E+01 -.491E+01 0.184E+01 0.850E+00 -.280E-04 -.170E-04 -.613E-05
-.381E+02 -.631E+02 0.758E+02 0.411E+02 0.699E+02 -.788E+02 -.303E+01 -.684E+01 0.293E+01 0.157E-04 -.877E-06 -.257E-04
0.120E+02 -.564E+01 -.838E+02 -.120E+02 0.470E+01 0.892E+02 0.133E+00 0.102E+01 -.529E+01 0.165E-04 -.611E-05 0.156E-04
0.324E+02 0.254E+02 0.822E+00 -.354E+02 -.294E+02 -.310E+01 0.308E+01 0.388E+01 0.238E+01 0.241E-04 -.568E-05 0.249E-05
0.381E+02 -.686E+02 -.110E+02 -.403E+02 0.733E+02 0.102E+02 0.222E+01 -.473E+01 0.896E+00 0.132E-04 -.113E-04 0.992E-05
0.106E+02 -.825E+02 0.140E+02 -.107E+02 0.874E+02 -.161E+02 0.169E+00 -.493E+01 0.213E+01 0.159E-05 -.339E-04 0.169E-04
0.355E+01 -.361E+02 -.736E+02 -.331E+01 0.367E+02 0.790E+02 -.229E+00 -.560E+00 -.532E+01 0.173E-05 -.224E-04 0.395E-04
0.614E+02 -.161E+02 -.355E+00 -.661E+02 0.138E+02 -.749E+00 0.475E+01 0.232E+01 0.110E+01 0.430E-05 -.294E-04 0.128E-04
-.361E+02 -.894E+02 0.870E+02 0.381E+02 0.957E+02 -.921E+02 -.203E+01 -.628E+01 0.504E+01 0.524E-05 -.196E-04 -.381E-04
-.380E+02 -.905E+02 -.711E+02 0.383E+02 0.966E+02 0.768E+02 -.341E+00 -.605E+01 -.569E+01 -.154E-04 0.123E-04 0.612E-04
-.480E+02 0.153E+02 0.517E+02 0.488E+02 -.155E+02 -.547E+02 -.725E+00 0.154E+00 0.299E+01 0.461E-05 -.249E-04 0.687E-05
-.727E+02 0.259E+02 -.192E+02 0.751E+02 -.267E+02 0.209E+02 -.244E+01 0.836E+00 -.171E+01 -.242E-04 -.198E-04 -.289E-05
0.361E+02 0.459E+02 0.571E+00 -.388E+02 -.473E+02 0.416E+00 0.263E+01 0.134E+01 -.989E+00 0.503E-04 -.230E-06 -.745E-05
0.550E+01 0.256E+01 0.538E+02 -.605E+01 -.755E+00 -.563E+02 0.542E+00 -.179E+01 0.249E+01 0.348E-04 -.282E-04 0.262E-04
0.338E+02 -.125E+01 -.302E+02 -.361E+02 0.324E+01 0.304E+02 0.231E+01 -.201E+01 -.203E+00 0.728E-04 -.181E-04 0.547E-06
0.170E+02 0.586E+02 -.256E+02 -.181E+02 -.615E+02 0.260E+02 0.110E+01 0.286E+01 -.396E+00 0.561E-04 0.283E-04 -.280E-04
-.296E+02 -.578E+02 -.562E+02 0.309E+02 0.648E+02 0.579E+02 -.130E+01 -.691E+01 -.171E+01 -.211E-04 -.122E-03 -.536E-04
-.770E+02 0.579E+02 -.455E+02 0.828E+02 -.621E+02 0.471E+02 -.570E+01 0.419E+01 -.151E+01 -.982E-04 0.726E-04 -.673E-04
-.711E+02 0.121E+02 0.650E+02 0.762E+02 -.105E+02 -.697E+02 -.514E+01 -.154E+01 0.475E+01 -.731E-04 0.114E-04 0.928E-04
-.359E+02 0.837E+02 -.328E+02 0.378E+02 -.890E+02 0.371E+02 -.194E+01 0.536E+01 -.430E+01 -.315E-04 0.121E-03 -.436E-04
-----------------------------------------------------------------------------------------------
0.382E+02 -.576E+02 -.320E+02 -.497E-13 -.256E-12 0.519E-12 -.382E+02 0.576E+02 0.319E+02 0.112E-02 -.124E-02 -.414E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.46714 10.53571 4.90140 -0.000430 0.001369 -0.000810
8.02635 7.93226 4.17002 0.000274 -0.001587 0.003362
4.11951 9.11091 3.42046 0.001989 0.002292 -0.001548
19.35020 12.78475 7.28773 0.054316 0.004683 -0.002572
16.48363 11.63758 7.34339 0.074849 -0.048436 0.097607
17.84074 15.52258 7.28568 -0.000335 0.002374 -0.003294
8.08523 9.79618 4.27484 -0.027444 -0.012389 -0.022504
5.06637 10.70488 3.68703 -0.007274 0.005084 -0.005223
10.82770 10.78167 5.41485 -0.020866 -0.008297 0.004530
13.48583 9.48233 5.41073 -0.098605 0.012509 -0.119183
11.25727 8.43626 7.28487 -0.013372 0.002655 0.029214
18.17513 11.50953 6.57690 0.001831 -0.017727 0.116985
19.26868 14.51457 6.61414 0.039131 0.019751 0.005666
19.06452 8.44977 6.51492 -0.007613 -0.015409 0.027290
17.11761 6.42263 5.45884 0.001094 0.002516 0.040221
16.96193 7.34076 8.38404 0.029622 0.039203 0.054076
8.46224 10.45629 2.80668 0.003501 -0.014482 -0.007409
9.28281 10.20346 5.33809 0.010770 0.024593 0.014651
5.80147 11.22408 2.27364 -0.001348 0.004986 0.005186
4.00528 11.92640 4.09185 0.000419 -0.006205 0.003878
18.07667 11.67225 4.93258 -0.032100 -0.001767 0.007653
18.74978 10.00795 6.93304 0.036826 0.031605 -0.010912
19.14227 14.29698 4.95737 0.010073 -0.003628 -0.007126
20.69613 15.34221 6.85038 -0.002399 0.022575 -0.004124
11.86196 9.51853 6.04224 0.053859 0.002840 -0.059022
10.38428 9.19372 8.56521 -0.005639 0.002832 0.004371
14.09503 11.09763 5.46581 -0.161835 0.012445 -0.041576
17.70373 7.40761 6.78798 0.001196 -0.003021 -0.025584
18.02292 7.71724 9.68590 -0.129580 -0.036534 -0.060034
18.16637 5.16834 4.89796 0.040818 -0.028754 0.001498
6.11862 9.96371 5.77873 0.001048 0.002121 -0.002664
6.70240 11.55250 5.26390 0.000553 -0.001976 -0.005686
7.69707 10.86026 2.34616 -0.004373 0.001262 -0.005683
7.87131 7.47225 5.15745 -0.001220 -0.003531 0.002584
8.97777 7.55147 3.76840 -0.000349 -0.002762 0.001871
7.22286 7.59081 3.49950 0.000303 0.001207 0.001352
3.32394 9.23536 2.66985 -0.000391 0.001323 -0.001106
3.65357 8.75672 4.35362 -0.001332 0.002519 -0.002254
4.79166 8.31471 3.06652 -0.004154 -0.005076 -0.001898
5.24587 11.68437 1.62495 -0.003614 0.002184 0.000478
3.15367 11.67992 4.48285 -0.002461 -0.009760 0.004102
11.31975 11.17985 4.06761 -0.008096 -0.000088 -0.006886
10.79533 11.95734 6.33231 0.000845 0.002524 0.001825
14.22424 8.45336 6.21084 0.013273 0.031319 -0.014703
13.56478 9.12960 3.96168 -0.043048 -0.080059 0.001987
10.31537 7.45460 6.67868 -0.022068 -0.028467 0.002900
12.44408 7.75319 7.87066 0.002292 -0.003291 0.002756
9.43609 9.52400 8.39862 0.010506 -0.002582 0.005691
10.86536 9.80278 9.22382 -0.014125 -0.003917 -0.007290
14.83521 11.37471 4.82309 -0.010919 -0.016666 -0.087510
14.25752 11.53407 6.37134 -0.198489 0.036294 -0.112597
19.21556 12.81093 8.38255 0.026137 0.003622 0.000019
20.36980 12.40871 7.10177 0.091662 0.035677 0.013230
18.45253 12.51422 4.59876 -0.009041 0.011850 -0.006150
16.46950 11.43917 8.42446 0.115654 0.077798 0.038413
15.86331 10.86808 6.86640 0.093511 -0.031702 0.106776
16.02314 12.62080 7.15304 0.031834 -0.030938 0.048230
17.81792 16.53129 6.84499 0.001340 -0.001689 -0.001670
17.90246 15.63331 8.37985 0.003940 -0.000266 -0.002549
16.87829 15.04032 7.05849 -0.006618 -0.000608 -0.000916
19.38011 15.04605 4.38839 0.001877 0.000424 -0.007150
20.70681 16.04260 7.51999 0.000158 0.006790 0.000668
19.40941 8.35111 5.06429 0.003701 -0.004323 -0.015445
20.23984 8.04520 7.33781 0.011465 -0.010088 0.000212
15.86490 5.78427 5.95312 -0.006038 -0.004750 -0.001623
16.87239 7.28057 4.26760 -0.004363 0.015500 -0.024074
15.84693 8.33038 8.48275 0.018683 -0.021281 0.004066
16.44724 5.95256 8.56135 -0.001909 -0.011316 -0.003519
18.21558 8.68699 9.91368 0.018231 0.079795 0.019362
18.82935 7.13519 9.88601 0.087929 -0.054385 0.024689
18.90635 5.39118 4.23501 -0.027676 -0.010760 0.019502
18.45367 4.41249 5.51765 -0.016385 0.031999 -0.034610
-----------------------------------------------------------------------------------
total drift: -0.003689 -0.044699 -0.008377
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3316336075 eV
energy without entropy= -383.3821004790 energy(sigma->0) = -383.34845590
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.498 0.013 2.183
5 0.674 1.512 0.017 2.203
6 0.671 1.504 0.017 2.193
7 0.667 0.960 0.334 1.961
8 0.672 0.958 0.317 1.948
9 0.678 0.961 0.266 1.904
10 0.679 0.986 0.238 1.904
11 0.679 0.983 0.236 1.898
12 0.666 0.966 0.339 1.971
13 0.672 0.960 0.318 1.951
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.236 1.896
16 0.679 0.979 0.236 1.894
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 2.949 0.010 4.202
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.196 0.006 3.176
26 0.963 2.234 0.014 3.212
27 0.968 2.233 0.014 3.215
28 0.975 2.195 0.006 3.175
29 0.961 2.243 0.014 3.219
30 0.964 2.231 0.014 3.209
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 0.161 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 0.154
55 0.162 0.002 0.000 0.164
56 0.162 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.162 0.004 0.000 0.166
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.80 3.04 91.94
total amount of memory used by VASP MPI-rank0 563029. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7997. 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): 730.813
User time (sec): 661.615
System time (sec): 69.198
Elapsed time (sec): 731.634
Maximum memory used (kb): 1305184.
Average memory used (kb): N/A
Minor page faults: 402515
Major page faults: 0
Voluntary context switches: 12511