iterations/neb0_image06_iter30_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 04:25:53
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 0.138 0.456 0.228- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.646 0.640 0.486- 52 1.10 53 1.10 13 1.86 12 1.87
5 0.550 0.582 0.492- 56 1.10 57 1.10 55 1.10 12 1.86
6 0.594 0.776 0.485- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.270 0.490 0.285- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.169 0.535 0.246- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.361 0.539 0.361- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.449 0.474 0.359- 45 1.50 44 1.51 27 1.73 25 1.74
11 0.375 0.422 0.486- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.606 0.576 0.439- 22 1.65 21 1.66 5 1.86 4 1.87
13 0.642 0.726 0.440- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.635 0.422 0.434- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.570 0.321 0.364- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.565 0.367 0.559- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.282 0.522 0.187- 33 0.98 7 1.65
18 0.309 0.510 0.356- 9 1.65 7 1.65
19 0.194 0.561 0.152- 40 0.97 8 1.68
20 0.134 0.596 0.273- 41 0.97 8 1.67
21 0.602 0.584 0.330- 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 0.456- 62 0.97 13 1.66
25 0.395 0.476 0.403- 10 1.74 9 1.75 11 1.76
26 0.346 0.460 0.572- 49 1.02 48 1.02 11 1.73
27 0.468 0.556 0.361- 51 1.02 50 1.02 10 1.73
28 0.590 0.370 0.452- 14 1.74 15 1.75 16 1.76
29 0.601 0.386 0.645- 70 1.02 69 1.02 16 1.72
30 0.605 0.258 0.326- 72 1.02 71 1.02 15 1.73
31 0.204 0.498 0.386- 1 1.10
32 0.224 0.578 0.351- 1 1.10
33 0.257 0.543 0.157- 17 0.98
34 0.263 0.373 0.344- 2 1.10
35 0.299 0.377 0.252- 2 1.10
36 0.241 0.380 0.234- 2 1.10
37 0.111 0.462 0.178- 3 1.10
38 0.122 0.438 0.291- 3 1.10
39 0.160 0.416 0.205- 3 1.10
40 0.175 0.584 0.109- 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 0.423- 9 1.49
44 0.474 0.424 0.414- 10 1.51
45 0.452 0.455 0.263- 10 1.50
46 0.344 0.372 0.446- 11 1.49
47 0.415 0.388 0.525- 11 1.49
48 0.315 0.476 0.560- 26 1.02
49 0.362 0.490 0.615- 26 1.02
50 0.494 0.568 0.320- 27 1.02
51 0.472 0.577 0.422- 27 1.02
52 0.641 0.641 0.558- 4 1.10
53 0.680 0.621 0.473- 4 1.10
54 0.615 0.626 0.306- 21 0.98
55 0.550 0.573 0.565- 5 1.10
56 0.531 0.542 0.460- 5 1.10
57 0.535 0.630 0.478- 5 1.10
58 0.594 0.827 0.456- 6 1.10
59 0.597 0.782 0.558- 6 1.10
60 0.562 0.752 0.470- 6 1.10
61 0.646 0.752 0.292- 23 0.97
62 0.690 0.802 0.501- 24 0.97
63 0.647 0.418 0.337- 14 1.50
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 0.284- 15 1.49
67 0.528 0.416 0.566- 16 1.49
68 0.548 0.298 0.570- 16 1.49
69 0.607 0.435 0.661- 29 1.02
70 0.628 0.357 0.659- 29 1.02
71 0.630 0.270 0.282- 30 1.02
72 0.615 0.221 0.367- 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)
0.215778550 0.526741000 0.327009490
0.267754290 0.396512680 0.278423910
0.137523030 0.455511220 0.228288650
0.645741160 0.639677280 0.485583530
0.550435840 0.582001490 0.492077430
0.594487640 0.776138520 0.485320760
0.269635350 0.489690870 0.285139590
0.169083040 0.535214370 0.246121670
0.360958540 0.539128090 0.361213430
0.449114450 0.474078670 0.359082670
0.375304020 0.421598830 0.486181370
0.606416140 0.575841130 0.439377980
0.642262120 0.726027770 0.440478120
0.635363760 0.422384760 0.434105860
0.570392450 0.321155290 0.363714710
0.565188640 0.367090790 0.558748000
0.282231690 0.522498910 0.187151920
0.309455550 0.510372800 0.356214540
0.193565980 0.561317610 0.151938190
0.133652630 0.596180890 0.273277740
0.601921300 0.583896870 0.329696100
0.625294890 0.500411730 0.461806970
0.638064100 0.714806740 0.330096760
0.689736880 0.767474060 0.456240790
0.395314850 0.475591900 0.402712450
0.346260740 0.459606860 0.571592530
0.467738090 0.555930260 0.360805320
0.589906770 0.370435200 0.452287200
0.600597190 0.385874300 0.645372900
0.605316920 0.258393550 0.326108190
0.204154020 0.498174670 0.385514800
0.223632290 0.577593780 0.351101060
0.256774350 0.542970060 0.156637350
0.262562550 0.373487140 0.344234100
0.299461130 0.377479090 0.251615880
0.240963310 0.379545340 0.233667580
0.110982200 0.461761340 0.178282100
0.121965650 0.437859650 0.290516500
0.159865590 0.415605870 0.204722020
0.175021310 0.584219770 0.108677940
0.105301030 0.583770220 0.299290280
0.377441680 0.558972160 0.271365570
0.360074250 0.597919890 0.422632040
0.474344070 0.423510530 0.413638050
0.451888630 0.454603370 0.262878720
0.343912120 0.372413320 0.445710590
0.415036440 0.387606650 0.525052090
0.314670360 0.476193320 0.560245020
0.362291160 0.490201220 0.615325770
0.493941500 0.567765750 0.320038160
0.471762360 0.577383710 0.421893040
0.640546020 0.640600920 0.558378850
0.679822550 0.621082800 0.473351460
0.614657570 0.625560020 0.306387480
0.550416140 0.573428480 0.564633670
0.530925430 0.541914610 0.460473600
0.534581380 0.630464450 0.477957740
0.593745370 0.826584850 0.455966210
0.596581980 0.781718890 0.558248190
0.562368720 0.752097880 0.470255750
0.645822150 0.752314460 0.292102820
0.690017270 0.802349240 0.501114650
0.646780830 0.417576600 0.337249580
0.674572640 0.402233690 0.488954830
0.528619610 0.289228110 0.396631040
0.562221880 0.364149130 0.284124340
0.528093590 0.416424830 0.565568440
0.548049450 0.297624440 0.570457690
0.606930410 0.434529560 0.660695460
0.627546710 0.356670900 0.658853270
0.629958620 0.269532600 0.281963430
0.614876930 0.220595260 0.367232080
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)
0.21577855 0.52674100 0.32700949
0.26775429 0.39651268 0.27842391
0.13752303 0.45551122 0.22828865
0.64574116 0.63967728 0.48558353
0.55043584 0.58200149 0.49207743
0.59448764 0.77613852 0.48532076
0.26963535 0.48969087 0.28513959
0.16908304 0.53521437 0.24612167
0.36095854 0.53912809 0.36121343
0.44911445 0.47407867 0.35908267
0.37530402 0.42159883 0.48618137
0.60641614 0.57584113 0.43937798
0.64226212 0.72602777 0.44047812
0.63536376 0.42238476 0.43410586
0.57039245 0.32115529 0.36371471
0.56518864 0.36709079 0.55874800
0.28223169 0.52249891 0.18715192
0.30945555 0.51037280 0.35621454
0.19356598 0.56131761 0.15193819
0.13365263 0.59618089 0.27327774
0.60192130 0.58389687 0.32969610
0.62529489 0.50041173 0.46180697
0.63806410 0.71480674 0.33009676
0.68973688 0.76747406 0.45624079
0.39531485 0.47559190 0.40271245
0.34626074 0.45960686 0.57159253
0.46773809 0.55593026 0.36080532
0.58990677 0.37043520 0.45228720
0.60059719 0.38587430 0.64537290
0.60531692 0.25839355 0.32610819
0.20415402 0.49817467 0.38551480
0.22363229 0.57759378 0.35110106
0.25677435 0.54297006 0.15663735
0.26256255 0.37348714 0.34423410
0.29946113 0.37747909 0.25161588
0.24096331 0.37954534 0.23366758
0.11098220 0.46176134 0.17828210
0.12196565 0.43785965 0.29051650
0.15986559 0.41560587 0.20472202
0.17502131 0.58421977 0.10867794
0.10530103 0.58377022 0.29929028
0.37744168 0.55897216 0.27136557
0.36007425 0.59791989 0.42263204
0.47434407 0.42351053 0.41363805
0.45188863 0.45460337 0.26287872
0.34391212 0.37241332 0.44571059
0.41503644 0.38760665 0.52505209
0.31467036 0.47619332 0.56024502
0.36229116 0.49020122 0.61532577
0.49394150 0.56776575 0.32003816
0.47176236 0.57738371 0.42189304
0.64054602 0.64060092 0.55837885
0.67982255 0.62108280 0.47335146
0.61465757 0.62556002 0.30638748
0.55041614 0.57342848 0.56463367
0.53092543 0.54191461 0.46047360
0.53458138 0.63046445 0.47795774
0.59374537 0.82658485 0.45596621
0.59658198 0.78171889 0.55824819
0.56236872 0.75209788 0.47025575
0.64582215 0.75231446 0.29210282
0.69001727 0.80234924 0.50111465
0.64678083 0.41757660 0.33724958
0.67457264 0.40223369 0.48895483
0.52861961 0.28922811 0.39663104
0.56222188 0.36414913 0.28412434
0.52809359 0.41642483 0.56556844
0.54804945 0.29762444 0.57045769
0.60693041 0.43452956 0.66069546
0.62754671 0.35667090 0.65885327
0.62995862 0.26953260 0.28196343
0.61487693 0.22059526 0.36723208
position of ions in cartesian coordinates (Angst):
6.47335650 10.53482000 4.90514235
8.03262870 7.93025360 4.17635865
4.12569090 9.11022440 3.42432975
19.37223480 12.79354560 7.28375295
16.51307520 11.64002980 7.38116145
17.83462920 15.52277040 7.27981140
8.08906050 9.79381740 4.27709385
5.07249120 10.70428740 3.69182505
10.82875620 10.78256180 5.41820145
13.47343350 9.48157340 5.38624005
11.25912060 8.43197660 7.29272055
18.19248420 11.51682260 6.59066970
19.26786360 14.52055540 6.60717180
19.06091280 8.44769520 6.51158790
17.11177350 6.42310580 5.45572065
16.95565920 7.34181580 8.38122000
8.46695070 10.44997820 2.80727880
9.28366650 10.20745600 5.34321810
5.80697940 11.22635220 2.27907285
4.00957890 11.92361780 4.09916610
18.05763900 11.67793740 4.94544150
18.75884670 10.00823460 6.92710455
19.14192300 14.29613480 4.95145140
20.69210640 15.34948120 6.84361185
11.85944550 9.51183800 6.04068675
10.38782220 9.19213720 8.57388795
14.03214270 11.11860520 5.41207980
17.69720310 7.40870400 6.78430800
18.01791570 7.71748600 9.68059350
18.15950760 5.16787100 4.89162285
6.12462060 9.96349340 5.78272200
6.70896870 11.55187560 5.26651590
7.70323050 10.85940120 2.34956025
7.87687650 7.46974280 5.16351150
8.98383390 7.54958180 3.77423820
7.22889930 7.59090680 3.50501370
3.32946600 9.23522680 2.67423150
3.65896950 8.75719300 4.35774750
4.79596770 8.31211740 3.07083030
5.25063930 11.68439540 1.63016910
3.15903090 11.67540440 4.48935420
11.32325040 11.17944320 4.07048355
10.80222750 11.95839780 6.33948060
14.23032210 8.47021060 6.20457075
13.55665890 9.09206740 3.94318080
10.31736360 7.44826640 6.68565885
12.45109320 7.75213300 7.87578135
9.44011080 9.52386640 8.40367530
10.86873480 9.80402440 9.22988655
14.81824500 11.35531500 4.80057240
14.15287080 11.54767420 6.32839560
19.21638060 12.81201840 8.37568275
20.39467650 12.42165600 7.10027190
18.43972710 12.51120040 4.59581220
16.51248420 11.46856960 8.46950505
15.92776290 10.83829220 6.90710400
16.03744140 12.60928900 7.16936610
17.81236110 16.53169700 6.83949315
17.89745940 15.63437780 8.37372285
16.87106160 15.04195760 7.05383625
19.37466450 15.04628920 4.38154230
20.70051810 16.04698480 7.51671975
19.40342490 8.35153200 5.05874370
20.23717920 8.04467380 7.33432245
15.85858830 5.78456220 5.94946560
16.86665640 7.28298260 4.26186510
15.84280770 8.32849660 8.48352660
16.44148350 5.95248880 8.55686535
18.20791230 8.69059120 9.91043190
18.82640130 7.13341800 9.88279905
18.89875860 5.39065200 4.22945145
18.44630790 4.41190520 5.50848120
--------------------------------------------------------------------------------------------------------
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 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. 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 2391
Maximum index for augmentation-charges 1426 (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) : 0.1449809E+04 (-0.4421896E+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 = 14837.75933570
-Hartree energ DENC = -20355.09872273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12609868
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00564473
eigenvalues EBANDS = -1102.83355455
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.80875402 eV
energy without entropy = 1449.80310928 energy(sigma->0) = 1449.80687244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1218524E+04 (-0.1142587E+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 = 14837.75933570
-Hartree energ DENC = -20355.09872273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12609868
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05659617
eigenvalues EBANDS = -2321.40841695
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.28484305 eV
energy without entropy = 231.22824688 energy(sigma->0) = 231.26597766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5964005E+03 (-0.5931108E+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 = 14837.75933570
-Hartree energ DENC = -20355.09872273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12609868
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02602414
eigenvalues EBANDS = -2917.77839147
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.11570350 eV
energy without entropy = -365.14172764 energy(sigma->0) = -365.12437821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6804820E+02 (-0.6780728E+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 = 14837.75933570
-Hartree energ DENC = -20355.09872273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12609868
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03962351
eigenvalues EBANDS = -2985.84019030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.16390295 eV
energy without entropy = -433.20352646 energy(sigma->0) = -433.17711079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1511538E+01 (-0.1508722E+01)
number of electron 183.9999940 magnetization
augmentation part 8.2830122 magnetization
Broyden mixing:
rms(total) = 0.42611E+01 rms(broyden)= 0.42586E+01
rms(prec ) = 0.44208E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.75933570
-Hartree energ DENC = -20355.09872273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.12609868
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04002886
eigenvalues EBANDS = -2987.35213354
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.67544084 eV
energy without entropy = -434.71546970 energy(sigma->0) = -434.68878380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4577351E+02 (-0.1482654E+02)
number of electron 183.9999948 magnetization
augmentation part 6.3847663 magnetization
Broyden mixing:
rms(total) = 0.20797E+01 rms(broyden)= 0.20789E+01
rms(prec ) = 0.21178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1499
1.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.75933570
-Hartree energ DENC = -20783.09941174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.37124877
PAW double counting = 10125.35556557 -9979.86278768
entropy T*S EENTRO = 0.04058484
eigenvalues EBANDS = -2533.70817535
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.90193429 eV
energy without entropy = -388.94251913 energy(sigma->0) = -388.91546257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3426014E+01 (-0.1317554E+01)
number of electron 183.9999950 magnetization
augmentation part 6.0969789 magnetization
Broyden mixing:
rms(total) = 0.10387E+01 rms(broyden)= 0.10384E+01
rms(prec ) = 0.10637E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
1.2890 1.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.75933570
-Hartree energ DENC = -20925.22906944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.50992662
PAW double counting = 15017.26262692 -14872.48382200
entropy T*S EENTRO = 0.01802259
eigenvalues EBANDS = -2395.55464629
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.47592030 eV
energy without entropy = -385.49394289 energy(sigma->0) = -385.48192783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1478281E+01 (-0.1807724E+00)
number of electron 183.9999950 magnetization
augmentation part 6.1898531 magnetization
Broyden mixing:
rms(total) = 0.42797E+00 rms(broyden)= 0.42792E+00
rms(prec ) = 0.44744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
2.2713 1.0716 1.0716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.75933570
-Hartree energ DENC = -20999.37159392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.50469401
PAW double counting = 17254.60250148 -17110.03934676
entropy T*S EENTRO = 0.05126635
eigenvalues EBANDS = -2323.74620147
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.99763902 eV
energy without entropy = -384.04890537 energy(sigma->0) = -384.01472780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5308146E+00 (-0.1186562E+00)
number of electron 183.9999950 magnetization
augmentation part 6.1662918 magnetization
Broyden mixing:
rms(total) = 0.10532E+00 rms(broyden)= 0.10520E+00
rms(prec ) = 0.12517E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3264
2.3218 1.0546 1.0546 0.8744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.75933570
-Hartree energ DENC = -21083.02153242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.61646833
PAW double counting = 18925.56750627 -18781.30467778
entropy T*S EENTRO = 0.03157479
eigenvalues EBANDS = -2243.35720494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46682446 eV
energy without entropy = -383.49839925 energy(sigma->0) = -383.47734939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6589423E-01 (-0.1122802E-01)
number of electron 183.9999950 magnetization
augmentation part 6.1539383 magnetization
Broyden mixing:
rms(total) = 0.87028E-01 rms(broyden)= 0.86981E-01
rms(prec ) = 0.10435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2723
2.2921 1.2091 0.9409 0.9597 0.9597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.75933570
-Hartree energ DENC = -21102.56859743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.17746480
PAW double counting = 19018.51575701 -18874.23290183
entropy T*S EENTRO = 0.04363384
eigenvalues EBANDS = -2224.33732791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40093023 eV
energy without entropy = -383.44456407 energy(sigma->0) = -383.41547484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3353281E-01 (-0.1438181E-01)
number of electron 183.9999950 magnetization
augmentation part 6.1517632 magnetization
Broyden mixing:
rms(total) = 0.79308E-01 rms(broyden)= 0.79152E-01
rms(prec ) = 0.93626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2148
2.1612 1.6788 1.0899 1.0899 0.7400 0.5292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.75933570
-Hartree energ DENC = -21115.33180423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37817122
PAW double counting = 19009.96383797 -18865.62779934
entropy T*S EENTRO = 0.05179777
eigenvalues EBANDS = -2211.80264211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36739742 eV
energy without entropy = -383.41919519 energy(sigma->0) = -383.38466335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2122797E-01 (-0.5916905E-02)
number of electron 183.9999950 magnetization
augmentation part 6.1511185 magnetization
Broyden mixing:
rms(total) = 0.74816E-01 rms(broyden)= 0.74727E-01
rms(prec ) = 0.87870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
2.0706 2.0706 1.0704 1.0704 0.7218 0.7218 0.4545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.75933570
-Hartree energ DENC = -21129.03046079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59361824
PAW double counting = 18990.38398973 -18845.99946888
entropy T*S EENTRO = 0.05214434
eigenvalues EBANDS = -2198.34703339
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34616945 eV
energy without entropy = -383.39831379 energy(sigma->0) = -383.36355090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.8487683E-02 (-0.1306374E-01)
number of electron 183.9999950 magnetization
augmentation part 6.1511457 magnetization
Broyden mixing:
rms(total) = 0.53552E-01 rms(broyden)= 0.53246E-01
rms(prec ) = 0.67085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1804
2.3830 2.3830 1.1044 1.1044 0.8540 0.5900 0.5120 0.5120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.75933570
-Hartree energ DENC = -21138.01393646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75099190
PAW double counting = 18987.98683249 -18843.58706831
entropy T*S EENTRO = 0.05524686
eigenvalues EBANDS = -2189.53078954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33768177 eV
energy without entropy = -383.39292863 energy(sigma->0) = -383.35609739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.8241556E-02 (-0.2236366E-02)
number of electron 183.9999950 magnetization
augmentation part 6.1471263 magnetization
Broyden mixing:
rms(total) = 0.58819E-01 rms(broyden)= 0.58615E-01
rms(prec ) = 0.68827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
2.5300 2.5300 1.1173 1.1173 0.9442 0.6286 0.6286 0.4526 0.2474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.75933570
-Hartree energ DENC = -21152.37522566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98915462
PAW double counting = 18986.81997880 -18842.39185944
entropy T*S EENTRO = 0.04895148
eigenvalues EBANDS = -2175.42148131
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32944021 eV
energy without entropy = -383.37839170 energy(sigma->0) = -383.34575737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1151071E-02 (-0.1026763E-02)
number of electron 183.9999950 magnetization
augmentation part 6.1459455 magnetization
Broyden mixing:
rms(total) = 0.62674E-01 rms(broyden)= 0.62575E-01
rms(prec ) = 0.71899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1492
2.8454 2.6430 1.1251 1.1251 0.9634 0.8344 0.8344 0.4349 0.3430 0.3430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.75933570
-Hartree energ DENC = -21158.95297737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07940862
PAW double counting = 18980.04421398 -18835.60293534
entropy T*S EENTRO = 0.05227738
eigenvalues EBANDS = -2168.94931770
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32828914 eV
energy without entropy = -383.38056652 energy(sigma->0) = -383.34571493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1702242E-03 (-0.4555258E-02)
number of electron 183.9999950 magnetization
augmentation part 6.1460739 magnetization
Broyden mixing:
rms(total) = 0.21475E-01 rms(broyden)= 0.21211E-01
rms(prec ) = 0.27072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1791
3.3162 2.5338 1.1495 1.1495 1.0806 0.9884 0.9884 0.5591 0.5591 0.3227
0.3227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.75933570
-Hartree energ DENC = -21169.78412702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20129293
PAW double counting = 18959.18273281 -18814.72672954
entropy T*S EENTRO = 0.05073554
eigenvalues EBANDS = -2158.25306494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32811892 eV
energy without entropy = -383.37885446 energy(sigma->0) = -383.34503076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8945839E-02 (-0.5178086E-03)
number of electron 183.9999950 magnetization
augmentation part 6.1444425 magnetization
Broyden mixing:
rms(total) = 0.13355E-01 rms(broyden)= 0.13276E-01
rms(prec ) = 0.17702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2506
3.7706 2.5083 1.7077 0.9747 0.9747 1.2600 1.0503 1.0503 0.5344 0.5344
0.3210 0.3210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.75933570
-Hartree energ DENC = -21178.10644765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27580175
PAW double counting = 18944.98015279 -18800.51825678
entropy T*S EENTRO = 0.05072216
eigenvalues EBANDS = -2150.02007833
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33706476 eV
energy without entropy = -383.38778692 energy(sigma->0) = -383.35397214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1286357E-01 (-0.2785132E-03)
number of electron 183.9999950 magnetization
augmentation part 6.1445859 magnetization
Broyden mixing:
rms(total) = 0.82652E-02 rms(broyden)= 0.82605E-02
rms(prec ) = 0.10761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4005
5.1800 2.5481 2.5481 0.9622 0.9622 1.2143 1.0939 1.0939 0.8730 0.5442
0.5442 0.3210 0.3210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.75933570
-Hartree energ DENC = -21186.63202619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32551479
PAW double counting = 18932.44000077 -18787.97543520
entropy T*S EENTRO = 0.05058363
eigenvalues EBANDS = -2141.55960742
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34992832 eV
energy without entropy = -383.40051195 energy(sigma->0) = -383.36678953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9596068E-02 (-0.1898729E-03)
number of electron 183.9999950 magnetization
augmentation part 6.1445783 magnetization
Broyden mixing:
rms(total) = 0.58176E-02 rms(broyden)= 0.58130E-02
rms(prec ) = 0.70121E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4055
5.5859 2.5305 2.5305 1.2108 1.2108 0.9738 0.9738 1.0260 0.9568 0.9568
0.5398 0.5398 0.3210 0.3210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.75933570
-Hartree energ DENC = -21192.41058327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35157533
PAW double counting = 18928.48040666 -18784.01410094
entropy T*S EENTRO = 0.05085915
eigenvalues EBANDS = -2135.81872262
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35952439 eV
energy without entropy = -383.41038354 energy(sigma->0) = -383.37647744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5275580E-02 (-0.4485921E-04)
number of electron 183.9999950 magnetization
augmentation part 6.1447017 magnetization
Broyden mixing:
rms(total) = 0.44193E-02 rms(broyden)= 0.44156E-02
rms(prec ) = 0.52968E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3975
5.6969 2.5837 2.5837 1.3437 1.3437 1.0725 1.0376 1.0376 0.9159 0.9159
0.7102 0.5394 0.5394 0.3210 0.3210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.75933570
-Hartree energ DENC = -21193.55396370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35026613
PAW double counting = 18931.50113399 -18787.03358858
entropy T*S EENTRO = 0.05092534
eigenvalues EBANDS = -2134.68061444
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36479997 eV
energy without entropy = -383.41572531 energy(sigma->0) = -383.38177508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4854724E-02 (-0.2293818E-04)
number of electron 183.9999950 magnetization
augmentation part 6.1444229 magnetization
Broyden mixing:
rms(total) = 0.51428E-02 rms(broyden)= 0.51404E-02
rms(prec ) = 0.59613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4905
6.4147 3.0986 2.3789 1.9632 1.3379 1.3379 0.9995 0.9995 0.9389 0.9389
0.8588 0.8588 0.5400 0.5400 0.3210 0.3210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.75933570
-Hartree energ DENC = -21194.21631909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34636556
PAW double counting = 18938.47730864 -18794.01050308
entropy T*S EENTRO = 0.05100835
eigenvalues EBANDS = -2134.01855637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36965469 eV
energy without entropy = -383.42066304 energy(sigma->0) = -383.38665748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5340799E-02 (-0.5352892E-04)
number of electron 183.9999950 magnetization
augmentation part 6.1443264 magnetization
Broyden mixing:
rms(total) = 0.31812E-02 rms(broyden)= 0.31553E-02
rms(prec ) = 0.36494E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5467
7.0920 3.4981 2.4111 2.4111 1.1843 1.1843 1.1495 1.1495 0.9370 0.9370
1.0443 0.7863 0.7863 0.5405 0.5405 0.3210 0.3210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.75933570
-Hartree energ DENC = -21195.10444072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33568057
PAW double counting = 18942.81639223 -18798.34867498
entropy T*S EENTRO = 0.05076537
eigenvalues EBANDS = -2133.12575926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37499549 eV
energy without entropy = -383.42576086 energy(sigma->0) = -383.39191728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2050352E-02 (-0.1258755E-04)
number of electron 183.9999950 magnetization
augmentation part 6.1442224 magnetization
Broyden mixing:
rms(total) = 0.34116E-02 rms(broyden)= 0.34102E-02
rms(prec ) = 0.37649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5446
7.3615 3.7028 2.3943 2.3943 1.3594 1.3594 0.9840 0.9840 0.9749 0.9749
1.0121 1.0121 0.8849 0.6823 0.5401 0.5401 0.3210 0.3210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.75933570
-Hartree energ DENC = -21195.46509654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33394512
PAW double counting = 18943.78951767 -18799.32156007
entropy T*S EENTRO = 0.05081697
eigenvalues EBANDS = -2132.76571029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37704585 eV
energy without entropy = -383.42786281 energy(sigma->0) = -383.39398483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9555698E-03 (-0.1042970E-04)
number of electron 183.9999950 magnetization
augmentation part 6.1442870 magnetization
Broyden mixing:
rms(total) = 0.17048E-02 rms(broyden)= 0.16892E-02
rms(prec ) = 0.19740E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5475
7.5755 3.8910 2.4702 2.4702 1.3989 1.3989 0.9599 0.9599 0.9391 0.9391
1.0505 1.0091 1.0091 0.8042 0.8042 0.5403 0.5403 0.3210 0.3210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.75933570
-Hartree energ DENC = -21195.58319897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33239917
PAW double counting = 18942.93543609 -18798.46771781
entropy T*S EENTRO = 0.05094796
eigenvalues EBANDS = -2132.64690915
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37800142 eV
energy without entropy = -383.42894938 energy(sigma->0) = -383.39498407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.6850790E-03 (-0.2426678E-05)
number of electron 183.9999950 magnetization
augmentation part 6.1442170 magnetization
Broyden mixing:
rms(total) = 0.56314E-03 rms(broyden)= 0.56031E-03
rms(prec ) = 0.73269E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6030
7.9588 4.4165 2.5250 2.5250 1.6428 1.3868 1.3868 1.1408 1.1408 0.9684
0.9684 0.8904 0.8904 0.8577 0.8577 0.7804 0.5402 0.5402 0.3210 0.3210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.75933570
-Hartree energ DENC = -21195.64603986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33152063
PAW double counting = 18942.48677963 -18798.01915052
entropy T*S EENTRO = 0.05086486
eigenvalues EBANDS = -2132.58370252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37868649 eV
energy without entropy = -383.42955135 energy(sigma->0) = -383.39564145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6984384E-03 (-0.3535364E-05)
number of electron 183.9999950 magnetization
augmentation part 6.1442313 magnetization
Broyden mixing:
rms(total) = 0.65843E-03 rms(broyden)= 0.65678E-03
rms(prec ) = 0.74686E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6381
8.2269 4.8868 2.6058 2.6058 2.0549 1.4373 1.4373 1.1188 1.1188 0.9371
0.9371 0.9404 0.9404 0.9460 0.8638 0.8638 0.7572 0.5402 0.5402 0.3210
0.3210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.75933570
-Hartree energ DENC = -21195.71178914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33066723
PAW double counting = 18941.66929856 -18797.20186039
entropy T*S EENTRO = 0.05082377
eigenvalues EBANDS = -2132.51756625
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37938493 eV
energy without entropy = -383.43020870 energy(sigma->0) = -383.39632619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2366789E-03 (-0.6314926E-06)
number of electron 183.9999950 magnetization
augmentation part 6.1442253 magnetization
Broyden mixing:
rms(total) = 0.43801E-03 rms(broyden)= 0.43765E-03
rms(prec ) = 0.48990E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6373
8.3659 5.0571 2.6892 2.6892 2.1512 1.4898 1.2336 1.2336 0.9921 0.9921
1.0934 1.0934 0.9339 0.9339 0.3210 0.3210 0.5402 0.5402 0.9042 0.9042
0.7700 0.7700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.75933570
-Hartree energ DENC = -21195.72609248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33036034
PAW double counting = 18941.47961718 -18797.01217588
entropy T*S EENTRO = 0.05082593
eigenvalues EBANDS = -2132.50319799
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37962161 eV
energy without entropy = -383.43044754 energy(sigma->0) = -383.39656359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1032310E-03 (-0.3733409E-06)
number of electron 183.9999950 magnetization
augmentation part 6.1442360 magnetization
Broyden mixing:
rms(total) = 0.35961E-03 rms(broyden)= 0.35954E-03
rms(prec ) = 0.40152E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6615
8.4512 5.4054 2.8352 2.6224 2.0505 2.0505 1.2920 1.2920 0.9771 0.9771
1.2103 0.9541 0.9541 1.0374 1.0374 0.3210 0.3210 0.5402 0.5402 0.8400
0.8400 0.8961 0.7688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.75933570
-Hartree energ DENC = -21195.73636704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33014596
PAW double counting = 18941.19953349 -18796.73202988
entropy T*S EENTRO = 0.05083504
eigenvalues EBANDS = -2132.49288371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37972484 eV
energy without entropy = -383.43055988 energy(sigma->0) = -383.39666986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7612601E-04 (-0.2597487E-06)
number of electron 183.9999950 magnetization
augmentation part 6.1442378 magnetization
Broyden mixing:
rms(total) = 0.23598E-03 rms(broyden)= 0.23505E-03
rms(prec ) = 0.27485E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6872
8.5875 5.7207 2.9115 2.5052 2.3046 2.3046 1.3455 1.3455 1.2369 1.2369
0.9852 0.9852 0.9540 0.9540 0.3210 0.3210 0.5402 0.5402 0.9204 0.9204
0.9970 0.8810 0.8810 0.7932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.75933570
-Hartree energ DENC = -21195.74132109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33001650
PAW double counting = 18941.13272422 -18796.66518391
entropy T*S EENTRO = 0.05082689
eigenvalues EBANDS = -2132.48790487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37980097 eV
energy without entropy = -383.43062786 energy(sigma->0) = -383.39674326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5107967E-04 (-0.1953039E-06)
number of electron 183.9999950 magnetization
augmentation part 6.1442505 magnetization
Broyden mixing:
rms(total) = 0.12934E-03 rms(broyden)= 0.12909E-03
rms(prec ) = 0.15141E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7055
8.6082 6.1104 3.3940 2.3602 2.3602 2.2290 1.7295 1.2877 1.2877 0.9787
0.9787 0.3210 0.3210 1.2702 0.5402 0.5402 0.9544 0.9544 1.0876 1.0876
0.8729 0.8729 0.8513 0.8513 0.7892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.75933570
-Hartree energ DENC = -21195.74800269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32993474
PAW double counting = 18941.29057965 -18796.82304329
entropy T*S EENTRO = 0.05083693
eigenvalues EBANDS = -2132.48119869
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37985205 eV
energy without entropy = -383.43068898 energy(sigma->0) = -383.39679769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2662414E-04 (-0.1083457E-06)
number of electron 183.9999950 magnetization
augmentation part 6.1442442 magnetization
Broyden mixing:
rms(total) = 0.80929E-04 rms(broyden)= 0.80577E-04
rms(prec ) = 0.92851E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7304
8.6995 6.3297 3.7446 2.4959 2.3622 2.0936 2.0936 1.3240 1.3240 1.3312
1.2056 1.2056 0.9821 0.9821 0.9374 0.9374 0.3210 0.3210 0.5402 0.5402
0.9288 0.9288 0.8821 0.8821 0.7985 0.7985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.75933570
-Hartree energ DENC = -21195.75747545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33013541
PAW double counting = 18941.35809161 -18796.89057616
entropy T*S EENTRO = 0.05084313
eigenvalues EBANDS = -2132.47193852
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37987867 eV
energy without entropy = -383.43072180 energy(sigma->0) = -383.39682638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1476506E-04 (-0.6303789E-07)
number of electron 183.9999950 magnetization
augmentation part 6.1442411 magnetization
Broyden mixing:
rms(total) = 0.12390E-03 rms(broyden)= 0.12371E-03
rms(prec ) = 0.13671E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7590
8.7483 6.6251 4.1676 2.4960 2.4960 2.3183 2.3183 1.3152 1.3152 0.9796
0.9796 1.3516 1.2421 1.2421 0.3210 0.3210 0.9511 0.9511 0.5402 0.5402
0.8720 0.8720 0.9693 0.9693 0.9638 0.8131 0.8131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.75933570
-Hartree energ DENC = -21195.76387429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33019342
PAW double counting = 18941.33192927 -18796.86442194
entropy T*S EENTRO = 0.05084564
eigenvalues EBANDS = -2132.46560682
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37989344 eV
energy without entropy = -383.43073908 energy(sigma->0) = -383.39684198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.8785188E-05 (-0.3578296E-07)
number of electron 183.9999950 magnetization
augmentation part 6.1442411 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14837.75933570
-Hartree energ DENC = -21195.76724864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33020791
PAW double counting = 18941.32822021 -18796.86071050
entropy T*S EENTRO = 0.05084474
eigenvalues EBANDS = -2132.46225724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37990222 eV
energy without entropy = -383.43074696 energy(sigma->0) = -383.39685047
--------------------------------------------------------------------------------------------------------
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 -57.5669 2 -57.4102 3 -57.9561 4 -57.6554 5 -57.5464
6 -58.0511 7 -93.0444 8 -93.5062 9 -93.0156 10 -92.7616
11 -92.7667 12 -93.1679 13 -93.5953 14 -93.1341 15 -92.8176
16 -92.7811 17 -79.3521 18 -79.6761 19 -80.4174 20 -80.2291
21 -79.5589 22 -79.8220 23 -80.5199 24 -80.3070 25 -71.9528
26 -72.2231 27 -72.1975 28 -71.9365 29 -72.1574 30 -72.3159
31 -41.6870 32 -41.5922 33 -43.4006 34 -41.2062 35 -41.1632
36 -41.2662 37 -41.7515 38 -41.7872 39 -41.7217 40 -44.7459
41 -44.6848 42 -39.7022 43 -39.7133 44 -39.6822 45 -39.7299
46 -39.7087 47 -39.7910 48 -42.9056 49 -42.9321 50 -42.8069
51 -42.9184 52 -41.8079 53 -41.7112 54 -43.5808 55 -41.3984
56 -41.3743 57 -41.5202 58 -41.8423 59 -41.8702 60 -41.8147
61 -44.8384 62 -44.7467 63 -39.9133 64 -39.8336 65 -39.8355
66 -39.8132 67 -39.7362 68 -39.7887 69 -42.9060 70 -42.9118
71 -43.0260 72 -43.0464
E-fermi : -5.1790 XC(G=0): -1.0256 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0833 2.00000
2 -24.9940 2.00000
3 -24.5335 2.00000
4 -24.4386 2.00000
5 -24.1849 2.00000
6 -24.0395 2.00000
7 -23.6718 2.00000
8 -23.5083 2.00000
9 -20.5268 2.00000
10 -20.5074 2.00000
11 -20.3227 2.00000
12 -20.3203 2.00000
13 -19.5432 2.00000
14 -19.5011 2.00000
15 -17.3316 2.00000
16 -17.2151 2.00000
17 -16.8524 2.00000
18 -16.6867 2.00000
19 -16.4304 2.00000
20 -16.2627 2.00000
21 -13.7316 2.00000
22 -13.5768 2.00000
23 -13.3897 2.00000
24 -13.1977 2.00000
25 -12.7819 2.00000
26 -12.7557 2.00000
27 -12.5757 2.00000
28 -12.4974 2.00000
29 -12.2742 2.00000
30 -12.0875 2.00000
31 -11.7208 2.00000
32 -11.5828 2.00000
33 -11.4326 2.00000
34 -11.3344 2.00000
35 -11.3225 2.00000
36 -11.2728 2.00000
37 -10.5629 2.00000
38 -10.5053 2.00000
39 -10.2854 2.00000
40 -10.1632 2.00000
41 -10.0430 2.00000
42 -9.9122 2.00000
43 -9.8805 2.00000
44 -9.7691 2.00000
45 -9.6655 2.00000
46 -9.6570 2.00000
47 -9.5466 2.00000
48 -9.5231 2.00000
49 -9.4152 2.00000
50 -9.4008 2.00000
51 -9.3099 2.00000
52 -9.2272 2.00000
53 -9.1452 2.00000
54 -9.0732 2.00000
55 -9.0642 2.00000
56 -8.9053 2.00000
57 -8.8352 2.00000
58 -8.6835 2.00000
59 -8.6395 2.00000
60 -8.6162 2.00000
61 -8.4870 2.00000
62 -8.4229 2.00000
63 -8.2058 2.00000
64 -8.1635 2.00000
65 -8.1328 2.00000
66 -8.0493 2.00000
67 -7.9116 2.00000
68 -7.9001 2.00000
69 -7.8721 2.00000
70 -7.7740 2.00000
71 -7.5334 2.00000
72 -7.4555 2.00000
73 -7.4480 2.00000
74 -7.3392 2.00000
75 -7.1994 2.00000
76 -7.1176 2.00000
77 -7.0583 2.00000
78 -7.0179 2.00000
79 -6.8889 2.00000
80 -6.8238 2.00000
81 -6.7970 2.00000
82 -6.7029 2.00000
83 -6.6996 2.00000
84 -6.5357 2.00000
85 -6.1046 2.00000
86 -6.0500 2.00000
87 -5.9193 2.00000
88 -5.8584 2.00002
89 -5.4026 2.06686
90 -5.3839 2.05493
91 -5.3420 1.98761
92 -5.3111 1.89057
93 -0.8371 -0.00000
94 -0.7522 -0.00000
95 -0.3845 -0.00000
96 -0.2936 -0.00000
97 -0.1935 -0.00000
98 -0.1101 -0.00000
99 -0.0347 -0.00000
100 0.0048 -0.00000
101 0.1585 0.00000
102 0.2559 0.00000
103 0.2741 0.00000
104 0.3431 0.00000
105 0.3898 0.00000
106 0.4095 0.00000
107 0.5234 0.00000
108 0.5517 0.00000
109 0.5702 0.00000
110 0.6206 0.00000
111 0.6574 0.00000
112 0.6773 0.00000
113 0.6915 0.00000
114 0.7117 0.00000
115 0.7600 0.00000
116 0.7935 0.00000
117 0.8102 0.00000
118 0.8264 0.00000
119 0.8494 0.00000
120 0.8702 0.00000
121 0.9146 0.00000
122 0.9239 0.00000
123 0.9568 0.00000
124 1.0591 0.00000
125 1.0801 0.00000
126 1.0833 0.00000
127 1.1029 0.00000
128 1.1345 0.00000
129 1.1646 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.997 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.444 -0.003 0.005 -18.659 0.005 -0.009
-0.010 -0.013 -0.003 8.440 -0.002 0.005 -18.650 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.637
total augmentation occupancy for first ion, spin component: 1
7.247 -3.070 0.101 0.202 -0.040 0.015 0.031 -0.006
-3.070 1.328 -0.076 -0.159 0.038 -0.008 -0.017 0.004
0.101 -0.076 1.591 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.040 0.038 -0.005 0.001 1.601 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 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 4900.07833 4304.21863 5633.44961 674.97640 -463.50864 1288.14807
Hartree 6867.81797 6435.74353 7892.20135 581.71922 -394.85781 1244.29828
E(xc) -723.85107 -724.22412 -724.00013 0.23004 -0.29775 -0.05908
Local -13758.03393-12729.35107-15494.50733 -1250.78328 837.51935 -2535.64390
n-local -65.34011 -62.27265 -64.32418 -0.23999 0.08640 -1.65429
augment 10.89815 10.16423 10.05029 -0.32857 1.41873 -0.01268
Kinetic 2746.64863 2742.03315 2722.77339 -4.67025 19.75014 6.13689
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.0192815 -10.9255456 -11.5942637 0.9035771 0.1104076 1.2133089
in kB -1.6056098 -1.9449624 -2.0640074 0.1608545 0.0196547 0.2159929
external PRESSURE = -1.8715265 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.101E+03 -.310E+02 -.107E+03 -.100E+03 0.296E+02 0.103E+03 -.119E+01 0.137E+01 0.327E+01 0.150E-03 -.305E-04 0.102E-03
0.601E+02 0.183E+03 0.277E+02 -.597E+02 -.180E+03 -.274E+02 -.330E+00 -.302E+01 -.293E+00 0.164E-03 0.488E-04 0.926E-04
0.156E+03 0.112E+03 0.252E+02 -.154E+03 -.109E+03 -.249E+02 -.168E+01 -.259E+01 -.238E+00 0.648E-04 0.140E-04 0.248E-04
-.138E+03 -.317E+02 -.104E+03 0.136E+03 0.321E+02 0.101E+03 0.241E+01 -.394E+00 0.259E+01 -.965E-04 0.748E-04 -.352E-04
0.626E+02 -.676E+02 -.106E+03 -.598E+02 0.672E+02 0.105E+03 -.276E+01 0.268E+00 0.972E+00 -.422E-03 0.113E-03 -.204E-03
0.516E+02 -.152E+03 -.626E+02 -.494E+02 0.150E+03 0.614E+02 -.214E+01 0.167E+01 0.123E+01 -.119E-03 -.103E-03 0.499E-04
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0.119E+03 0.231E+02 -.213E+02 -.119E+03 -.260E+02 0.229E+02 0.108E+00 0.287E+01 -.168E+01 0.108E-03 -.234E-04 0.758E-04
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0.484E+02 0.105E+03 0.904E+02 -.503E+02 -.105E+03 -.920E+02 0.186E+01 0.392E+00 0.157E+01 -.651E-03 0.260E-03 -.195E-03
0.686E+02 0.115E+03 -.103E+03 -.701E+02 -.115E+03 0.105E+03 0.146E+01 0.119E+00 -.200E+01 -.629E-03 0.297E-04 -.169E-04
-.811E+02 -.633E+02 0.263E+03 0.117E+03 0.603E+02 -.274E+03 -.360E+02 0.304E+01 0.106E+02 0.232E-03 -.477E-04 0.188E-03
0.827E+02 -.571E+02 -.104E+03 -.897E+02 0.544E+02 0.122E+03 0.695E+01 0.271E+01 -.177E+02 0.554E-03 -.107E-03 0.243E-03
0.681E+02 -.112E+03 0.243E+03 -.342E+02 0.104E+03 -.241E+03 -.339E+02 0.849E+01 -.179E+01 0.104E-03 -.755E-04 0.179E-04
0.237E+03 -.228E+03 -.522E+02 -.221E+03 0.261E+03 0.436E+02 -.158E+02 -.332E+02 0.852E+01 0.116E-03 -.894E-04 0.114E-03
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-.312E+03 -.175E+03 -.271E+02 0.339E+03 0.161E+03 0.371E+01 -.265E+02 0.138E+02 0.234E+02 -.716E-05 -.169E-03 -.623E-04
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0.270E+02 -.129E+03 0.836E+02 -.426E+02 0.132E+03 -.911E+02 0.156E+02 -.238E+01 0.740E+01 -.963E-03 0.362E-04 -.242E-03
-.471E+02 0.133E+03 0.518E+00 0.460E+02 -.133E+03 -.683E-01 0.114E+01 0.667E+00 -.460E+00 -.345E-03 0.370E-03 -.242E-03
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0.446E+02 0.277E+02 -.719E+02 -.463E+02 -.304E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 0.334E-04 0.518E-05 0.184E-04
0.984E+01 -.739E+02 -.427E+02 -.870E+01 0.787E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 0.340E-04 -.235E-04 0.227E-04
0.460E+02 -.469E+02 0.774E+02 -.521E+02 0.503E+02 -.813E+02 0.614E+01 -.341E+01 0.392E+01 0.917E-05 0.319E-05 -.107E-05
0.273E+02 0.633E+02 -.495E+02 -.280E+02 -.656E+02 0.543E+02 0.722E+00 0.230E+01 -.482E+01 0.468E-04 0.216E-04 0.684E-05
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0.500E+02 0.583E+02 0.412E+02 -.539E+02 -.600E+02 -.445E+02 0.386E+01 0.170E+01 0.327E+01 0.392E-04 0.614E-05 0.185E-04
0.723E+02 0.143E+02 0.468E+02 -.762E+02 -.137E+02 -.505E+02 0.388E+01 -.556E+00 0.366E+01 -.729E-05 0.624E-05 -.221E-04
0.572E+02 0.405E+02 -.475E+02 -.594E+02 -.423E+02 0.520E+02 0.227E+01 0.178E+01 -.450E+01 0.252E-05 -.220E-05 0.433E-04
0.356E+01 0.678E+02 0.277E+02 -.313E+00 -.717E+02 -.295E+02 -.325E+01 0.394E+01 0.174E+01 0.401E-04 -.197E-04 -.793E-05
0.650E+02 -.599E+02 0.934E+02 -.696E+02 0.639E+02 -.991E+02 0.460E+01 -.399E+01 0.568E+01 0.397E-05 -.160E-05 -.215E-04
0.114E+03 0.469E+00 -.450E+02 -.121E+03 -.237E+01 0.484E+02 0.738E+01 0.188E+01 -.337E+01 -.107E-04 -.178E-04 0.349E-04
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0.979E+01 -.629E+02 -.277E+02 -.984E+01 0.653E+02 0.296E+02 0.462E-01 -.243E+01 -.189E+01 0.736E-04 -.927E-04 -.188E-04
-.972E+01 0.399E+02 -.916E+01 0.112E+02 -.418E+02 0.107E+02 -.150E+01 0.202E+01 -.163E+01 -.184E-03 0.147E-03 -.616E-04
-.479E+01 0.243E+02 0.574E+02 0.490E+01 -.252E+02 -.603E+02 -.170E+00 0.793E+00 0.295E+01 -.634E-04 0.116E-03 0.125E-03
0.273E+02 0.602E+02 -.196E+01 -.292E+02 -.623E+02 0.730E+00 0.194E+01 0.205E+01 0.126E+01 0.461E-04 0.864E-04 -.555E-05
-.151E+02 0.441E+02 -.326E+02 0.175E+02 -.455E+02 0.339E+02 -.248E+01 0.144E+01 -.122E+01 -.710E-04 0.100E-03 -.888E-04
0.868E+02 -.192E+02 -.262E+02 -.935E+02 0.215E+02 0.251E+02 0.671E+01 -.225E+01 0.116E+01 0.928E-04 -.653E-05 -.302E-04
-.178E+02 -.434E+02 -.790E+02 0.212E+02 0.477E+02 0.837E+02 -.338E+01 -.423E+01 -.470E+01 -.244E-04 -.186E-04 -.103E-03
-.422E+02 -.341E+02 0.669E+02 0.475E+02 0.358E+02 -.711E+02 -.536E+01 -.169E+01 0.431E+01 -.330E-03 -.707E-04 0.166E-03
0.714E+01 -.552E+02 -.605E+02 -.639E+01 0.584E+02 0.668E+02 -.755E+00 -.309E+01 -.643E+01 -.141E-03 -.152E-03 -.295E-03
-.210E+02 -.108E+02 -.861E+02 0.204E+02 0.109E+02 0.913E+02 0.718E+00 -.468E-01 -.522E+01 -.262E-04 0.271E-04 0.558E-05
-.953E+02 0.158E+02 -.762E+01 0.100E+03 -.176E+02 0.682E+01 -.491E+01 0.182E+01 0.845E+00 -.120E-04 0.217E-04 -.124E-04
-.381E+02 -.623E+02 0.769E+02 0.411E+02 0.691E+02 -.799E+02 -.306E+01 -.675E+01 0.305E+01 -.536E-04 -.192E-04 -.135E-04
0.114E+02 -.682E+01 -.839E+02 -.114E+02 0.599E+01 0.891E+02 0.594E-01 0.862E+00 -.529E+01 -.830E-04 0.530E-04 -.509E-04
0.336E+02 0.267E+02 0.131E+01 -.366E+02 -.306E+02 -.348E+01 0.287E+01 0.399E+01 0.234E+01 -.160E-03 0.745E-04 -.773E-04
0.393E+02 -.674E+02 -.102E+02 -.416E+02 0.721E+02 0.921E+01 0.231E+01 -.471E+01 0.101E+01 -.822E-04 -.457E-04 -.376E-04
0.106E+02 -.825E+02 0.140E+02 -.108E+02 0.874E+02 -.162E+02 0.167E+00 -.493E+01 0.213E+01 -.252E-04 -.782E-05 -.743E-06
0.358E+01 -.362E+02 -.736E+02 -.334E+01 0.367E+02 0.789E+02 -.234E+00 -.565E+00 -.532E+01 -.239E-04 -.164E-04 0.584E-04
0.615E+02 -.160E+02 -.286E+00 -.662E+02 0.137E+02 -.817E+00 0.475E+01 0.231E+01 0.110E+01 -.656E-04 -.459E-04 -.337E-05
-.355E+02 -.894E+02 0.871E+02 0.375E+02 0.957E+02 -.922E+02 -.198E+01 -.629E+01 0.505E+01 -.136E-04 -.207E-04 -.293E-04
-.377E+02 -.904E+02 -.714E+02 0.380E+02 0.964E+02 0.771E+02 -.320E+00 -.601E+01 -.571E+01 -.733E-05 -.595E-04 -.219E-04
-.478E+02 0.153E+02 0.518E+02 0.486E+02 -.154E+02 -.548E+02 -.716E+00 0.144E+00 0.298E+01 0.498E-04 0.861E-04 -.644E-04
-.726E+02 0.259E+02 -.192E+02 0.751E+02 -.268E+02 0.209E+02 -.244E+01 0.825E+00 -.171E+01 0.105E-03 0.394E-04 -.188E-04
0.361E+02 0.458E+02 0.558E+00 -.387E+02 -.472E+02 0.426E+00 0.263E+01 0.134E+01 -.987E+00 -.179E-03 0.121E-04 -.249E-05
0.545E+01 0.246E+01 0.536E+02 -.598E+01 -.692E+00 -.561E+02 0.538E+00 -.178E+01 0.248E+01 -.115E-03 0.108E-03 -.722E-04
0.339E+02 -.141E+01 -.301E+02 -.362E+02 0.345E+01 0.303E+02 0.233E+01 -.202E+01 -.213E+00 -.188E-03 0.924E-04 -.395E-04
0.170E+02 0.586E+02 -.256E+02 -.181E+02 -.614E+02 0.260E+02 0.110E+01 0.286E+01 -.391E+00 -.122E-03 -.678E-04 0.600E-05
-.293E+02 -.575E+02 -.562E+02 0.306E+02 0.643E+02 0.579E+02 -.127E+01 -.685E+01 -.170E+01 0.307E-04 0.255E-03 0.707E-04
-.767E+02 0.578E+02 -.455E+02 0.824E+02 -.619E+02 0.470E+02 -.564E+01 0.415E+01 -.151E+01 0.190E-03 -.112E-03 0.658E-04
-.711E+02 0.120E+02 0.650E+02 0.763E+02 -.104E+02 -.698E+02 -.516E+01 -.154E+01 0.477E+01 0.193E-03 0.636E-04 -.182E-03
-.359E+02 0.838E+02 -.327E+02 0.378E+02 -.892E+02 0.371E+02 -.196E+01 0.540E+01 -.431E+01 0.685E-04 -.201E-03 0.144E-03
-----------------------------------------------------------------------------------------------
0.365E+02 -.561E+02 -.321E+02 -.142E-13 0.711E-13 0.114E-12 -.365E+02 0.561E+02 0.321E+02 -.210E-02 0.326E-02 -.142E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.47336 10.53482 4.90514 -0.022512 0.004904 -0.009852
8.03263 7.93025 4.17636 -0.005489 -0.002242 -0.002847
4.12569 9.11022 3.42433 -0.005514 -0.000331 -0.002462
19.37223 12.79355 7.28375 0.015415 -0.062600 -0.008271
16.51308 11.64003 7.38116 0.076470 -0.130854 0.050546
17.83463 15.52277 7.27981 0.017474 -0.004194 -0.009318
8.08906 9.79382 4.27709 0.013659 0.015077 0.019907
5.07249 10.70429 3.69183 -0.016139 0.009780 -0.011883
10.82876 10.78256 5.41820 0.018605 -0.002647 -0.005180
13.47343 9.48157 5.38624 -0.050775 -0.087496 -0.022214
11.25912 8.43198 7.29272 0.026668 0.027672 -0.057212
18.19248 11.51682 6.59067 -0.017826 -0.018415 -0.029170
19.26786 14.52056 6.60717 0.017505 -0.038663 0.008374
19.06091 8.44770 6.51159 0.025265 -0.001117 -0.006741
17.11177 6.42311 5.45572 -0.009544 0.017177 -0.023764
16.95566 7.34182 8.38122 0.048536 -0.023842 0.027712
8.46695 10.44998 2.80728 -0.000907 -0.020385 0.001617
9.28367 10.20746 5.34322 -0.039135 0.011740 -0.003651
5.80698 11.22635 2.27907 0.007877 -0.008918 0.023474
4.00958 11.92362 4.09917 0.039569 0.001336 -0.014985
18.05764 11.67794 4.94544 -0.009312 0.014807 0.051626
18.75885 10.00823 6.92710 0.051559 0.042655 0.025906
19.14192 14.29613 4.95145 0.014784 0.024778 -0.009300
20.69211 15.34948 6.84361 0.027234 0.094552 0.009935
11.85945 9.51184 6.04069 -0.027740 -0.006937 -0.025978
10.38782 9.19214 8.57389 -0.018510 -0.000063 -0.031367
14.03214 11.11861 5.41208 0.053264 -0.118521 -0.119197
17.69720 7.40870 6.78431 0.011112 0.012729 -0.010303
18.01792 7.71749 9.68059 0.011506 0.017468 0.019177
18.15951 5.16787 4.89162 -0.017232 0.033468 0.002267
6.12462 9.96349 5.78272 0.003362 0.000849 -0.000681
6.70897 11.55188 5.26652 0.005355 -0.004420 -0.004138
7.70323 10.85940 2.34956 -0.009290 0.003411 -0.012653
7.87688 7.46974 5.16351 -0.000751 0.001438 -0.001247
8.98383 7.54958 3.77424 -0.000200 -0.003687 0.002161
7.22890 7.59091 3.50501 0.001612 -0.009572 0.002356
3.32947 9.23523 2.67423 0.005050 0.001196 0.000466
3.65897 8.75719 4.35775 0.001723 0.003156 -0.004149
4.79597 8.31212 3.07083 -0.003633 0.000546 -0.001545
5.25064 11.68440 1.63017 -0.017078 0.014015 -0.016327
3.15903 11.67540 4.48935 -0.038074 -0.020156 0.020219
11.32325 11.17944 4.07048 -0.040695 -0.004996 0.009829
10.80223 11.95840 6.33948 0.000314 -0.028308 -0.019643
14.23032 8.47021 6.20457 -0.008975 0.102462 -0.080404
13.55666 9.09207 3.94318 -0.059652 -0.047094 0.051754
10.31736 7.44827 6.68566 -0.009484 -0.013118 0.030211
12.45109 7.75213 7.87578 -0.025028 0.007980 -0.002464
9.44011 9.52387 8.40368 0.029105 -0.007753 0.012812
10.86873 9.80402 9.22989 -0.007353 -0.003409 -0.006196
14.81824 11.35531 4.80057 -0.115596 0.062022 0.103896
14.15287 11.54767 6.32840 -0.004733 0.092379 -0.112061
19.21638 12.81202 8.37568 0.101162 0.035470 0.022557
20.39468 12.42166 7.10027 0.054758 0.068078 0.044904
18.43973 12.51120 4.59581 -0.030283 -0.017059 0.032185
16.51248 11.46857 8.46951 0.073695 0.034710 -0.080661
15.92776 10.83829 6.90710 -0.106755 0.065524 0.167462
16.03744 12.60929 7.16937 -0.038658 -0.024799 0.022237
17.81236 16.53170 6.83949 -0.001029 -0.000565 -0.003752
17.89746 15.63438 8.37372 0.006482 -0.002363 0.002213
16.87106 15.04196 7.05384 0.005860 -0.006340 -0.005888
19.37466 15.04629 4.38154 -0.001157 -0.004209 -0.010291
20.70052 16.04698 7.51672 0.010091 0.002737 -0.013019
19.40342 8.35153 5.05874 0.000195 -0.018409 0.008359
20.23718 8.04467 7.33432 0.004575 -0.032235 -0.005969
15.85859 5.78456 5.94947 0.001643 -0.003028 -0.002280
16.86666 7.28298 4.26187 0.003479 -0.015862 0.020899
15.84281 8.32850 8.48353 -0.018622 0.014996 -0.000262
16.44148 5.95249 8.55687 0.002395 -0.002358 -0.002468
18.20791 8.69059 9.91043 0.006131 -0.059095 -0.005058
18.82640 7.13342 9.88280 -0.019327 0.038653 -0.002539
18.89876 5.39065 4.22945 0.002755 0.004810 -0.012763
18.44631 4.41191 5.50848 0.000763 -0.026517 0.015090
-----------------------------------------------------------------------------------
total drift: -0.012746 -0.024614 -0.019935
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3799022223 eV
energy without entropy= -383.4307469614 energy(sigma->0) = -383.39685047
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.498 0.013 2.184
5 0.673 1.510 0.017 2.201
6 0.671 1.504 0.017 2.192
7 0.667 0.960 0.333 1.961
8 0.672 0.958 0.317 1.948
9 0.678 0.960 0.266 1.903
10 0.680 0.984 0.237 1.900
11 0.679 0.980 0.234 1.893
12 0.667 0.966 0.338 1.971
13 0.672 0.961 0.319 1.952
14 0.673 0.966 0.275 1.914
15 0.679 0.980 0.235 1.894
16 0.680 0.980 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.954 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.244 2.947 0.010 4.201
22 1.234 2.979 0.004 4.218
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.194 0.006 3.174
26 0.964 2.233 0.014 3.211
27 0.970 2.225 0.014 3.209
28 0.975 2.194 0.006 3.175
29 0.961 2.241 0.014 3.215
30 0.964 2.232 0.014 3.210
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 0.150 0.001 0.000 0.151
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.151 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 0.159 0.004 0.000 0.163
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.161 0.002 0.000 0.163
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.165
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.78 3.03 91.92
total amount of memory used by VASP MPI-rank0 563016. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7984. 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): 747.365
User time (sec): 657.684
System time (sec): 89.681
Elapsed time (sec): 748.125
Maximum memory used (kb): 1304880.
Average memory used (kb): N/A
Minor page faults: 383944
Major page faults: 0
Voluntary context switches: 14167