./iterations/neb0_image02_iter18_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:00:16
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 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.257 0.399 0.261- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.504- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.351 0.541 0.344- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.345- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.455- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.451- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.581 0.319 0.381- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.576 0.365 0.576- 68 1.49 67 1.49 29 1.71 28 1.77
17 0.272 0.525 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.65
19 0.183 0.563 0.135- 40 0.97 8 1.68
20 0.123 0.598 0.256- 41 0.97 8 1.67
21 0.613 0.582 0.345- 54 0.98 12 1.65
22 0.635 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.348- 61 0.97 13 1.68
24 0.700 0.765 0.474- 62 0.97 13 1.67
25 0.385 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.462 0.554- 49 1.02 48 1.02 11 1.73
27 0.462 0.556 0.351- 50 1.02 51 1.02 10 1.73
28 0.601 0.368 0.469- 14 1.74 15 1.75 16 1.77
29 0.611 0.384 0.663- 69 1.02 70 1.02 16 1.71
30 0.616 0.256 0.343- 72 1.02 71 1.02 15 1.73
31 0.193 0.500 0.368- 1 1.10
32 0.213 0.580 0.334- 1 1.10
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.376 0.327- 2 1.10
35 0.289 0.380 0.234- 2 1.10
36 0.230 0.381 0.216- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.187- 3 1.10
40 0.164 0.586 0.091- 19 0.97
41 0.095 0.586 0.282- 20 0.97
42 0.367 0.561 0.254- 9 1.49
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.397- 10 1.50
45 0.442 0.459 0.248- 10 1.49
46 0.333 0.375 0.428- 11 1.49
47 0.404 0.390 0.508- 11 1.49
48 0.304 0.478 0.543- 26 1.02
49 0.352 0.492 0.598- 26 1.02
50 0.485 0.571 0.305- 27 1.02
51 0.467 0.578 0.411- 27 1.02
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.618 0.490- 4 1.10
54 0.626 0.624 0.323- 21 0.98
55 0.559 0.570 0.576- 5 1.10
56 0.537 0.542 0.472- 5 1.10
57 0.544 0.629 0.493- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.488- 6 1.10
61 0.656 0.750 0.310- 23 0.97
62 0.701 0.800 0.518- 24 0.97
63 0.657 0.416 0.355- 14 1.50
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.287 0.414- 15 1.49
66 0.573 0.362 0.301- 15 1.49
67 0.539 0.414 0.582- 16 1.49
68 0.559 0.296 0.588- 16 1.49
69 0.618 0.432 0.678- 29 1.02
70 0.638 0.355 0.676- 29 1.02
71 0.641 0.268 0.299- 30 1.02
72 0.626 0.219 0.385- 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)
0.205070890 0.528759070 0.309811980
0.257053600 0.398588420 0.261046750
0.126840260 0.457466250 0.211106720
0.655103710 0.637102470 0.502795110
0.558554170 0.579419590 0.504194090
0.605162910 0.774248420 0.502750060
0.259005960 0.491763390 0.268098870
0.158358990 0.537194850 0.228860240
0.350505050 0.540936840 0.344118210
0.439643760 0.476383670 0.344777560
0.364898070 0.423841770 0.468520080
0.615620060 0.573249620 0.454987790
0.652713110 0.723742150 0.457972140
0.645976990 0.420696730 0.451390500
0.581085120 0.319309910 0.380931250
0.575958340 0.365142420 0.575990220
0.271597840 0.524764940 0.170258250
0.299065030 0.511975730 0.338945290
0.182851010 0.562943430 0.134530340
0.123053590 0.598366830 0.255858900
0.613236390 0.581588190 0.345342430
0.635376890 0.498559290 0.479208040
0.648424370 0.713005670 0.347501470
0.700329350 0.765181460 0.473548280
0.385252660 0.478059610 0.385746930
0.335708410 0.461560230 0.553944860
0.461624710 0.556079110 0.350919290
0.600635140 0.368406500 0.469238090
0.611105670 0.383907180 0.662562740
0.616026830 0.256480670 0.343496870
0.193487220 0.500103220 0.368277670
0.212964980 0.579583610 0.333956890
0.246122700 0.544951590 0.139426430
0.251897420 0.375516470 0.326816290
0.288759240 0.379500000 0.234309700
0.230284650 0.381476180 0.216347150
0.100337450 0.463711200 0.161026040
0.111298770 0.439749980 0.273298570
0.149263300 0.417675750 0.187488860
0.164375270 0.586133180 0.091391850
0.094673140 0.585963220 0.281892450
0.366886420 0.560937210 0.254274920
0.349361360 0.599783530 0.405151440
0.463659220 0.424035070 0.397366940
0.441770670 0.459079470 0.248029240
0.333428860 0.374710960 0.428258970
0.404351940 0.389543870 0.507795580
0.304094580 0.478082190 0.542941630
0.351677770 0.492037890 0.597884790
0.484520800 0.571094950 0.305078680
0.467421810 0.578366270 0.410784730
0.650994660 0.638645090 0.575874750
0.689191670 0.618408360 0.490349510
0.625622890 0.623896040 0.323447630
0.558634720 0.569520620 0.576354540
0.536561590 0.542407450 0.472344860
0.544081390 0.629343240 0.493190750
0.604400940 0.824657310 0.473285690
0.607200510 0.779774210 0.575699360
0.573100680 0.750093830 0.487533290
0.656478070 0.750374360 0.309536970
0.700699960 0.800190270 0.518253380
0.657449620 0.415595670 0.354559120
0.685111310 0.400301040 0.506143670
0.539304790 0.287360010 0.413767900
0.572884110 0.362120410 0.301394580
0.538688010 0.414496860 0.582251520
0.558755730 0.295636240 0.587678360
0.617682370 0.432493190 0.677802330
0.638158680 0.354843810 0.676050910
0.640644190 0.267635870 0.299279500
0.625555570 0.218748860 0.384757370
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)
0.20507089 0.52875907 0.30981198
0.25705360 0.39858842 0.26104675
0.12684026 0.45746625 0.21110672
0.65510371 0.63710247 0.50279511
0.55855417 0.57941959 0.50419409
0.60516291 0.77424842 0.50275006
0.25900596 0.49176339 0.26809887
0.15835899 0.53719485 0.22886024
0.35050505 0.54093684 0.34411821
0.43964376 0.47638367 0.34477756
0.36489807 0.42384177 0.46852008
0.61562006 0.57324962 0.45498779
0.65271311 0.72374215 0.45797214
0.64597699 0.42069673 0.45139050
0.58108512 0.31930991 0.38093125
0.57595834 0.36514242 0.57599022
0.27159784 0.52476494 0.17025825
0.29906503 0.51197573 0.33894529
0.18285101 0.56294343 0.13453034
0.12305359 0.59836683 0.25585890
0.61323639 0.58158819 0.34534243
0.63537689 0.49855929 0.47920804
0.64842437 0.71300567 0.34750147
0.70032935 0.76518146 0.47354828
0.38525266 0.47805961 0.38574693
0.33570841 0.46156023 0.55394486
0.46162471 0.55607911 0.35091929
0.60063514 0.36840650 0.46923809
0.61110567 0.38390718 0.66256274
0.61602683 0.25648067 0.34349687
0.19348722 0.50010322 0.36827767
0.21296498 0.57958361 0.33395689
0.24612270 0.54495159 0.13942643
0.25189742 0.37551647 0.32681629
0.28875924 0.37950000 0.23430970
0.23028465 0.38147618 0.21634715
0.10033745 0.46371120 0.16102604
0.11129877 0.43974998 0.27329857
0.14926330 0.41767575 0.18748886
0.16437527 0.58613318 0.09139185
0.09467314 0.58596322 0.28189245
0.36688642 0.56093721 0.25427492
0.34936136 0.59978353 0.40515144
0.46365922 0.42403507 0.39736694
0.44177067 0.45907947 0.24802924
0.33342886 0.37471096 0.42825897
0.40435194 0.38954387 0.50779558
0.30409458 0.47808219 0.54294163
0.35167777 0.49203789 0.59788479
0.48452080 0.57109495 0.30507868
0.46742181 0.57836627 0.41078473
0.65099466 0.63864509 0.57587475
0.68919167 0.61840836 0.49034951
0.62562289 0.62389604 0.32344763
0.55863472 0.56952062 0.57635454
0.53656159 0.54240745 0.47234486
0.54408139 0.62934324 0.49319075
0.60440094 0.82465731 0.47328569
0.60720051 0.77977421 0.57569936
0.57310068 0.75009383 0.48753329
0.65647807 0.75037436 0.30953697
0.70069996 0.80019027 0.51825338
0.65744962 0.41559567 0.35455912
0.68511131 0.40030104 0.50614367
0.53930479 0.28736001 0.41376790
0.57288411 0.36212041 0.30139458
0.53868801 0.41449686 0.58225152
0.55875573 0.29563624 0.58767836
0.61768237 0.43249319 0.67780233
0.63815868 0.35484381 0.67605091
0.64064419 0.26763587 0.29927950
0.62555557 0.21874886 0.38475737
position of ions in cartesian coordinates (Angst):
6.15212670 10.57518140 4.64717970
7.71160800 7.97176840 3.91570125
3.80520780 9.14932500 3.16660080
19.65311130 12.74204940 7.54192665
16.75662510 11.58839180 7.56291135
18.15488730 15.48496840 7.54125090
7.77017880 9.83526780 4.02148305
4.75076970 10.74389700 3.43290360
10.51515150 10.81873680 5.16177315
13.18931280 9.52767340 5.17166340
10.94694210 8.47683540 7.02780120
18.46860180 11.46499240 6.82481685
19.58139330 14.47484300 6.86958210
19.37930970 8.41393460 6.77085750
17.43255360 6.38619820 5.71396875
17.27875020 7.30284840 8.63985330
8.14793520 10.49529880 2.55387375
8.97195090 10.23951460 5.08417935
5.48553030 11.25886860 2.01795510
3.69160770 11.96733660 3.83788350
18.39709170 11.63176380 5.18013645
19.06130670 9.97118580 7.18812060
19.45273110 14.26011340 5.21252205
21.00988050 15.30362920 7.10322420
11.55757980 9.56119220 5.78620395
10.07125230 9.23120460 8.30917290
13.84874130 11.12158220 5.26378935
18.01905420 7.36813000 7.03857135
18.33317010 7.67814360 9.93844110
18.48080490 5.12961340 5.15245305
5.80461660 10.00206440 5.52416505
6.38894940 11.59167220 5.00935335
7.38368100 10.89903180 2.09139645
7.55692260 7.51032940 4.90224435
8.66277720 7.59000000 3.51464550
6.90853950 7.62952360 3.24520725
3.01012350 9.27422400 2.41539060
3.33896310 8.79499960 4.09947855
4.47789900 8.35351500 2.81233290
4.93125810 11.72266360 1.37087775
2.84019420 11.71926440 4.22838675
11.00659260 11.21874420 3.81412380
10.48084080 11.99567060 6.07727160
13.90977660 8.48070140 5.96050410
13.25312010 9.18158940 3.72043860
10.00286580 7.49421920 6.42388455
12.13055820 7.79087740 7.61693370
9.12283740 9.56164380 8.14412445
10.55033310 9.84075780 8.96827185
14.53562400 11.42189900 4.57618020
14.02265430 11.56732540 6.16177095
19.52983980 12.77290180 8.63812125
20.67575010 12.36816720 7.35524265
18.76868670 12.47792080 4.85171445
16.75904160 11.39041240 8.64531810
16.09684770 10.84814900 7.08517290
16.32244170 12.58686480 7.39786125
18.13202820 16.49314620 7.09928535
18.21601530 15.59548420 8.63549040
17.19302040 15.00187660 7.31299935
19.69434210 15.00748720 4.64305455
21.02099880 16.00380540 7.77380070
19.72348860 8.31191340 5.31838680
20.55333930 8.00602080 7.59215505
16.17914370 5.74720020 6.20651850
17.18652330 7.24240820 4.52091870
16.16064030 8.28993720 8.73377280
16.76267190 5.91272480 8.81517540
18.53047110 8.64986380 10.16703495
19.14476040 7.09687620 10.14076365
19.21932570 5.35271740 4.48919250
18.76666710 4.37497720 5.77136055
--------------------------------------------------------------------------------------------------------
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 563019. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2393
Maximum index for augmentation-charges 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) : 0.1448142E+04 (-0.4419413E+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 = 13993.77089104
-Hartree energ DENC = -19512.03317883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78755000
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00761161
eigenvalues EBANDS = -1103.24126006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.14156594 eV
energy without entropy = 1448.13395434 energy(sigma->0) = 1448.13902874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223655E+04 (-0.1147041E+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 = 13993.77089104
-Hartree energ DENC = -19512.03317883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78755000
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05592113
eigenvalues EBANDS = -2326.94453804
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.48659748 eV
energy without entropy = 224.43067635 energy(sigma->0) = 224.46795710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5873435E+03 (-0.5841981E+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 = 13993.77089104
-Hartree energ DENC = -19512.03317883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78755000
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03462036
eigenvalues EBANDS = -2914.26675862
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.85692388 eV
energy without entropy = -362.89154423 energy(sigma->0) = -362.86846399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7061239E+02 (-0.7037477E+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 = 13993.77089104
-Hartree energ DENC = -19512.03317883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78755000
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03914508
eigenvalues EBANDS = -2984.88367005
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.46931058 eV
energy without entropy = -433.50845566 energy(sigma->0) = -433.48235894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1583799E+01 (-0.1581192E+01)
number of electron 184.0000040 magnetization
augmentation part 8.2861919 magnetization
Broyden mixing:
rms(total) = 0.42619E+01 rms(broyden)= 0.42594E+01
rms(prec ) = 0.44220E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.77089104
-Hartree energ DENC = -19512.03317883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78755000
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03935824
eigenvalues EBANDS = -2986.46768176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.05310913 eV
energy without entropy = -435.09246737 energy(sigma->0) = -435.06622854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4596378E+02 (-0.1480347E+02)
number of electron 184.0000035 magnetization
augmentation part 6.3921846 magnetization
Broyden mixing:
rms(total) = 0.20797E+01 rms(broyden)= 0.20790E+01
rms(prec ) = 0.21182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.77089104
-Hartree energ DENC = -19940.81328186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.09746624
PAW double counting = 10125.00492856 -9979.51517556
entropy T*S EENTRO = 0.04792667
eigenvalues EBANDS = -2531.92379193
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08933124 eV
energy without entropy = -389.13725791 energy(sigma->0) = -389.10530680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3468936E+01 (-0.1350814E+01)
number of electron 184.0000035 magnetization
augmentation part 6.1007630 magnetization
Broyden mixing:
rms(total) = 0.10403E+01 rms(broyden)= 0.10400E+01
rms(prec ) = 0.10654E+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 = 13993.77089104
-Hartree energ DENC = -20083.68498957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.31032830
PAW double counting = 15020.47345595 -14875.70594644
entropy T*S EENTRO = 0.02679994
eigenvalues EBANDS = -2393.05264003
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62039523 eV
energy without entropy = -385.64719517 energy(sigma->0) = -385.62932854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1478332E+01 (-0.2079074E+00)
number of electron 184.0000036 magnetization
augmentation part 6.1965642 magnetization
Broyden mixing:
rms(total) = 0.43133E+00 rms(broyden)= 0.43126E+00
rms(prec ) = 0.45080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4754
2.2751 1.0755 1.0755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.77089104
-Hartree energ DENC = -20157.12435615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.30932021
PAW double counting = 17248.55349254 -17103.99720526
entropy T*S EENTRO = 0.04040307
eigenvalues EBANDS = -2321.93631462
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14206357 eV
energy without entropy = -384.18246664 energy(sigma->0) = -384.15553126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5388218E+00 (-0.1650630E+00)
number of electron 184.0000035 magnetization
augmentation part 6.1680550 magnetization
Broyden mixing:
rms(total) = 0.13901E+00 rms(broyden)= 0.13884E+00
rms(prec ) = 0.15785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3070
2.2859 1.0939 0.9240 0.9240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.77089104
-Hartree energ DENC = -20239.91701448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.50776077
PAW double counting = 18934.54773858 -18790.30022338
entropy T*S EENTRO = 0.02579840
eigenvalues EBANDS = -2242.47989831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60324179 eV
energy without entropy = -383.62904018 energy(sigma->0) = -383.61184125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6106483E-01 (-0.4076885E-01)
number of electron 184.0000034 magnetization
augmentation part 6.1606928 magnetization
Broyden mixing:
rms(total) = 0.10209E+00 rms(broyden)= 0.10191E+00
rms(prec ) = 0.11884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1946
2.3088 1.1063 1.0144 0.7717 0.7717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.77089104
-Hartree energ DENC = -20255.85865510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.90938395
PAW double counting = 18987.31984973 -18843.04050653
entropy T*S EENTRO = 0.02926946
eigenvalues EBANDS = -2226.91411510
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54217695 eV
energy without entropy = -383.57144641 energy(sigma->0) = -383.55193344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3417480E-01 (-0.1544178E-01)
number of electron 184.0000035 magnetization
augmentation part 6.1561098 magnetization
Broyden mixing:
rms(total) = 0.89109E-01 rms(broyden)= 0.88964E-01
rms(prec ) = 0.10629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1918
2.2466 1.3415 1.1117 1.1117 0.9107 0.4287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.77089104
-Hartree energ DENC = -20265.45931828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13240714
PAW double counting = 19015.63409062 -18871.33058373
entropy T*S EENTRO = 0.04036074
eigenvalues EBANDS = -2217.53755528
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50800215 eV
energy without entropy = -383.54836290 energy(sigma->0) = -383.52145573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1717404E-01 (-0.2144644E-01)
number of electron 184.0000035 magnetization
augmentation part 6.1587223 magnetization
Broyden mixing:
rms(total) = 0.88910E-01 rms(broyden)= 0.88671E-01
rms(prec ) = 0.10190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1375
2.0551 1.9014 1.0629 1.0629 0.7573 0.7573 0.3659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.77089104
-Hartree energ DENC = -20281.04367665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37424104
PAW double counting = 18999.43216887 -18855.06936179
entropy T*S EENTRO = 0.04136284
eigenvalues EBANDS = -2202.23815906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49082812 eV
energy without entropy = -383.53219096 energy(sigma->0) = -383.50461573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1512226E-01 (-0.1725245E-01)
number of electron 184.0000034 magnetization
augmentation part 6.1543841 magnetization
Broyden mixing:
rms(total) = 0.72156E-01 rms(broyden)= 0.71876E-01
rms(prec ) = 0.84975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1101
2.1196 2.1196 1.0779 1.0779 0.8201 0.8201 0.4227 0.4227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.77089104
-Hartree energ DENC = -20290.39552369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.54451402
PAW double counting = 18989.38531642 -18845.00083104
entropy T*S EENTRO = 0.04340886
eigenvalues EBANDS = -2193.06518705
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47570586 eV
energy without entropy = -383.51911472 energy(sigma->0) = -383.49017548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1403235E-01 (-0.6799589E-02)
number of electron 184.0000035 magnetization
augmentation part 6.1530849 magnetization
Broyden mixing:
rms(total) = 0.42416E-01 rms(broyden)= 0.42270E-01
rms(prec ) = 0.52850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2059
2.5633 2.5633 1.0891 1.0891 0.9574 0.9574 0.8172 0.4081 0.4081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.77089104
-Hartree energ DENC = -20301.36120007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72577431
PAW double counting = 18983.06059489 -18838.65229571
entropy T*S EENTRO = 0.04144856
eigenvalues EBANDS = -2182.28859211
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46167351 eV
energy without entropy = -383.50312207 energy(sigma->0) = -383.47548970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2414312E-02 (-0.1524487E-02)
number of electron 184.0000035 magnetization
augmentation part 6.1506157 magnetization
Broyden mixing:
rms(total) = 0.37588E-01 rms(broyden)= 0.37431E-01
rms(prec ) = 0.44760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2007
2.8773 2.6247 0.9273 0.9273 1.1214 1.1214 1.0386 0.4582 0.4582 0.4525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.77089104
-Hartree energ DENC = -20319.12652411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98373322
PAW double counting = 18961.89719184 -18817.45285754
entropy T*S EENTRO = 0.04073765
eigenvalues EBANDS = -2164.81413689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45925920 eV
energy without entropy = -383.49999685 energy(sigma->0) = -383.47283841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3012309E-02 (-0.1786362E-02)
number of electron 184.0000035 magnetization
augmentation part 6.1503473 magnetization
Broyden mixing:
rms(total) = 0.23244E-01 rms(broyden)= 0.23179E-01
rms(prec ) = 0.28550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2040
3.3100 2.5235 0.9794 0.9794 1.1254 1.1254 1.0489 0.6178 0.6178 0.4582
0.4582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.77089104
-Hartree energ DENC = -20326.39241727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06796652
PAW double counting = 18949.15709005 -18804.70463412
entropy T*S EENTRO = 0.04081139
eigenvalues EBANDS = -2157.64368470
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46227151 eV
energy without entropy = -383.50308289 energy(sigma->0) = -383.47587530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7087018E-02 (-0.2549190E-03)
number of electron 184.0000035 magnetization
augmentation part 6.1491071 magnetization
Broyden mixing:
rms(total) = 0.15546E-01 rms(broyden)= 0.15527E-01
rms(prec ) = 0.19821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2698
3.8229 2.4659 1.4642 1.0222 1.0222 1.1574 1.1574 0.8718 0.8718 0.4750
0.4750 0.4319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.77089104
-Hartree energ DENC = -20333.42806395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13069433
PAW double counting = 18935.53312669 -18791.07500996
entropy T*S EENTRO = 0.04061325
eigenvalues EBANDS = -2150.68331552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46935852 eV
energy without entropy = -383.50997178 energy(sigma->0) = -383.48289627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1107242E-01 (-0.2962663E-03)
number of electron 184.0000035 magnetization
augmentation part 6.1483834 magnetization
Broyden mixing:
rms(total) = 0.82885E-02 rms(broyden)= 0.82236E-02
rms(prec ) = 0.11056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3740
4.6196 2.4816 2.2667 1.2351 1.0315 1.0315 0.9335 0.9335 0.9753 0.9753
0.4740 0.4740 0.4304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.77089104
-Hartree energ DENC = -20341.11089003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18416679
PAW double counting = 18925.86108159 -18781.40158038
entropy T*S EENTRO = 0.04068969
eigenvalues EBANDS = -2143.06649524
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48043094 eV
energy without entropy = -383.52112063 energy(sigma->0) = -383.49399417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1176647E-01 (-0.1808957E-03)
number of electron 184.0000035 magnetization
augmentation part 6.1489049 magnetization
Broyden mixing:
rms(total) = 0.60325E-02 rms(broyden)= 0.60188E-02
rms(prec ) = 0.73190E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4339
5.3727 2.7127 2.3933 1.3402 1.0466 1.0466 1.1137 1.1137 0.9079 0.9079
0.7375 0.4753 0.4753 0.4320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.77089104
-Hartree energ DENC = -20346.90660282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19879469
PAW double counting = 18919.50003160 -18775.03888917
entropy T*S EENTRO = 0.04075617
eigenvalues EBANDS = -2137.29888452
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49219741 eV
energy without entropy = -383.53295358 energy(sigma->0) = -383.50578280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6213517E-02 (-0.7360377E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1489122 magnetization
Broyden mixing:
rms(total) = 0.59530E-02 rms(broyden)= 0.59456E-02
rms(prec ) = 0.67646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4400
5.8880 2.7540 2.5019 1.0748 1.0748 1.1987 1.1492 1.1492 0.9040 0.9040
0.8119 0.8119 0.4731 0.4731 0.4306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.77089104
-Hartree energ DENC = -20348.88748545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20096205
PAW double counting = 18921.57680075 -18777.11558054
entropy T*S EENTRO = 0.04082202
eigenvalues EBANDS = -2135.32652638
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49841093 eV
energy without entropy = -383.53923294 energy(sigma->0) = -383.51201827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3115469E-02 (-0.1326743E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1485493 magnetization
Broyden mixing:
rms(total) = 0.56775E-02 rms(broyden)= 0.56753E-02
rms(prec ) = 0.63846E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5302
6.5853 3.1731 2.4427 1.6306 1.3832 1.3832 1.0158 1.0158 0.9754 0.9754
0.8860 0.8860 0.7512 0.4741 0.4741 0.4312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.77089104
-Hartree energ DENC = -20349.66892302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20222737
PAW double counting = 18925.82452034 -18781.36336301
entropy T*S EENTRO = 0.04076136
eigenvalues EBANDS = -2134.54934605
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50152640 eV
energy without entropy = -383.54228775 energy(sigma->0) = -383.51511351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5861721E-02 (-0.4265729E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1485447 magnetization
Broyden mixing:
rms(total) = 0.21542E-02 rms(broyden)= 0.21471E-02
rms(prec ) = 0.25286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5751
7.1906 3.4841 2.3934 2.3934 1.1579 1.1579 1.0755 1.0755 0.9893 0.9893
0.8854 0.8854 0.8751 0.8444 0.4740 0.4740 0.4311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.77089104
-Hartree energ DENC = -20350.42462932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19209132
PAW double counting = 18933.46760211 -18789.00536994
entropy T*S EENTRO = 0.04065631
eigenvalues EBANDS = -2133.79033522
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50738812 eV
energy without entropy = -383.54804443 energy(sigma->0) = -383.52094022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1965902E-02 (-0.1091176E-04)
number of electron 184.0000035 magnetization
augmentation part 6.1484732 magnetization
Broyden mixing:
rms(total) = 0.21258E-02 rms(broyden)= 0.21151E-02
rms(prec ) = 0.23473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5708
7.3281 3.5131 2.3866 2.3866 1.3253 1.3253 1.1682 1.1682 0.9966 0.9966
0.9128 0.9128 0.8670 0.8038 0.8038 0.4740 0.4740 0.4311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.77089104
-Hartree energ DENC = -20350.70228898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18977334
PAW double counting = 18934.49554248 -18790.03288011
entropy T*S EENTRO = 0.04065760
eigenvalues EBANDS = -2133.51275498
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50935402 eV
energy without entropy = -383.55001162 energy(sigma->0) = -383.52290655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9343398E-03 (-0.4414725E-05)
number of electron 184.0000035 magnetization
augmentation part 6.1483798 magnetization
Broyden mixing:
rms(total) = 0.15290E-02 rms(broyden)= 0.15273E-02
rms(prec ) = 0.17450E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5766
7.5536 3.6638 2.3197 2.3197 1.4775 1.4775 1.2042 1.1122 1.1122 0.9657
0.9657 0.9214 0.9214 0.8901 0.8901 0.7821 0.4740 0.4740 0.4311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.77089104
-Hartree energ DENC = -20350.75045381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18774858
PAW double counting = 18932.54356815 -18788.08091854
entropy T*S EENTRO = 0.04068965
eigenvalues EBANDS = -2133.46351901
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51028836 eV
energy without entropy = -383.55097801 energy(sigma->0) = -383.52385158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6567575E-03 (-0.1489711E-05)
number of electron 184.0000035 magnetization
augmentation part 6.1484022 magnetization
Broyden mixing:
rms(total) = 0.84758E-03 rms(broyden)= 0.84705E-03
rms(prec ) = 0.10023E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6495
8.0425 4.4552 2.5715 2.5715 1.5515 1.5515 1.0074 1.0074 1.1219 1.1219
0.9193 0.9193 1.1198 0.9992 0.9992 0.8256 0.8256 0.4740 0.4740 0.4311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.77089104
-Hartree energ DENC = -20350.82603465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18699090
PAW double counting = 18932.08830066 -18787.62571670
entropy T*S EENTRO = 0.04069022
eigenvalues EBANDS = -2133.38777218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51094512 eV
energy without entropy = -383.55163534 energy(sigma->0) = -383.52450852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.6989271E-03 (-0.3802041E-05)
number of electron 184.0000035 magnetization
augmentation part 6.1484410 magnetization
Broyden mixing:
rms(total) = 0.58340E-03 rms(broyden)= 0.58236E-03
rms(prec ) = 0.66297E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6548
8.1514 4.7249 2.6193 2.6193 1.6179 1.3288 1.3288 0.9975 0.9975 1.2037
1.2037 1.2633 0.9140 0.9140 1.0599 0.4740 0.4740 0.4311 0.8376 0.8376
0.7517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.77089104
-Hartree energ DENC = -20350.88421848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18549958
PAW double counting = 18932.30762397 -18787.84504842
entropy T*S EENTRO = 0.04068521
eigenvalues EBANDS = -2133.32878254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51164404 eV
energy without entropy = -383.55232926 energy(sigma->0) = -383.52520578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1893927E-03 (-0.5003450E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1484123 magnetization
Broyden mixing:
rms(total) = 0.29333E-03 rms(broyden)= 0.29292E-03
rms(prec ) = 0.35605E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7048
8.5270 5.3036 2.9256 2.5710 1.8634 1.4621 1.4621 1.2000 1.2000 1.0049
1.0049 1.1529 1.1529 0.9179 0.9179 0.4740 0.4740 0.4311 0.9085 0.9085
0.8220 0.8220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.77089104
-Hartree energ DENC = -20350.90557880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18563079
PAW double counting = 18932.33494830 -18787.87249102
entropy T*S EENTRO = 0.04067717
eigenvalues EBANDS = -2133.30761651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51183344 eV
energy without entropy = -383.55251061 energy(sigma->0) = -383.52539249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1444240E-03 (-0.5303533E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1484127 magnetization
Broyden mixing:
rms(total) = 0.19069E-03 rms(broyden)= 0.18970E-03
rms(prec ) = 0.22558E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7024
8.5309 5.5510 2.8424 2.4405 1.9670 1.9670 1.3103 1.3103 1.3065 0.9897
0.9897 1.1571 1.1571 0.9232 0.9232 0.4740 0.4740 0.4311 0.9573 0.9573
0.8564 0.8564 0.7822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.77089104
-Hartree energ DENC = -20350.92640533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18556835
PAW double counting = 18932.05507690 -18787.59263962
entropy T*S EENTRO = 0.04067157
eigenvalues EBANDS = -2133.28684637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51197786 eV
energy without entropy = -383.55264943 energy(sigma->0) = -383.52553505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5062671E-04 (-0.1399247E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1484114 magnetization
Broyden mixing:
rms(total) = 0.13865E-03 rms(broyden)= 0.13847E-03
rms(prec ) = 0.16928E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7743
8.6119 6.1733 3.5431 2.6826 2.3495 2.1084 1.3973 1.3973 0.9956 0.9956
1.1656 1.1656 1.2143 1.2143 0.9213 0.9213 0.4740 0.4740 0.4311 0.9342
0.9342 0.8443 0.8443 0.7911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.77089104
-Hartree energ DENC = -20350.93384723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18563253
PAW double counting = 18932.08133353 -18787.61897114
entropy T*S EENTRO = 0.04066884
eigenvalues EBANDS = -2133.27944164
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51202849 eV
energy without entropy = -383.55269733 energy(sigma->0) = -383.52558477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6353880E-04 (-0.3048369E-06)
number of electron 184.0000035 magnetization
augmentation part 6.1484133 magnetization
Broyden mixing:
rms(total) = 0.18651E-03 rms(broyden)= 0.18647E-03
rms(prec ) = 0.19698E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7464
8.6475 6.2514 3.6380 2.5546 2.4082 1.8921 1.3051 1.3051 1.4481 1.4481
1.1467 1.1467 0.9889 0.9889 0.9191 0.9191 0.4740 0.4740 0.4311 0.9821
0.9821 0.8565 0.8565 0.7980 0.7980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.77089104
-Hartree energ DENC = -20350.94396811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18557782
PAW double counting = 18931.82423081 -18787.36187889
entropy T*S EENTRO = 0.04066170
eigenvalues EBANDS = -2133.26931198
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51209203 eV
energy without entropy = -383.55275372 energy(sigma->0) = -383.52564593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5881649E-05 (-0.7266470E-07)
number of electron 184.0000035 magnetization
augmentation part 6.1484133 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13993.77089104
-Hartree energ DENC = -20350.94681808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18558321
PAW double counting = 18931.94436258 -18787.48198671
entropy T*S EENTRO = 0.04065794
eigenvalues EBANDS = -2133.26649348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51209791 eV
energy without entropy = -383.55275584 energy(sigma->0) = -383.52565055
--------------------------------------------------------------------------------------------------------
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 -57.5749 2 -57.4052 3 -57.9618 4 -57.6627 5 -57.5776
6 -58.0306 7 -93.0522 8 -93.5144 9 -93.0179 10 -92.7497
11 -92.7385 12 -93.1895 13 -93.5860 14 -93.1549 15 -92.7977
16 -92.8847 17 -79.3548 18 -79.6894 19 -80.4209 20 -80.2408
21 -79.5114 22 -79.8375 23 -80.5091 24 -80.3012 25 -71.9314
26 -72.1819 27 -72.2033 28 -71.9445 29 -72.4090 30 -72.2576
31 -41.6910 32 -41.5974 33 -43.4005 34 -41.2030 35 -41.1579
36 -41.2638 37 -41.7591 38 -41.7934 39 -41.7282 40 -44.7465
41 -44.6843 42 -39.7240 43 -39.7004 44 -39.6651 45 -39.7305
46 -39.6894 47 -39.7749 48 -42.8782 49 -42.8992 50 -42.8803
51 -42.9259 52 -41.7830 53 -41.6932 54 -43.5447 55 -41.3911
56 -41.3211 57 -41.4656 58 -41.8241 59 -41.8551 60 -41.8042
61 -44.8338 62 -44.7384 63 -39.9209 64 -39.8880 65 -39.8276
66 -39.8157 67 -39.7913 68 -39.8612 69 -43.1095 70 -43.1068
71 -42.9801 72 -43.0055
E-fermi : -5.1424 XC(G=0): -1.0377 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0698 2.00000
2 -24.9989 2.00000
3 -24.5178 2.00000
4 -24.4446 2.00000
5 -24.1741 2.00000
6 -24.0451 2.00000
7 -23.6654 2.00000
8 -23.5131 2.00000
9 -20.6128 2.00000
10 -20.4674 2.00000
11 -20.3872 2.00000
12 -20.2789 2.00000
13 -19.5752 2.00000
14 -19.4958 2.00000
15 -17.3059 2.00000
16 -17.2199 2.00000
17 -16.8129 2.00000
18 -16.6892 2.00000
19 -16.4084 2.00000
20 -16.2620 2.00000
21 -13.7283 2.00000
22 -13.5807 2.00000
23 -13.3871 2.00000
24 -13.2104 2.00000
25 -12.8156 2.00000
26 -12.7705 2.00000
27 -12.5694 2.00000
28 -12.5015 2.00000
29 -12.2750 2.00000
30 -12.1151 2.00000
31 -11.7341 2.00000
32 -11.5976 2.00000
33 -11.5079 2.00000
34 -11.3936 2.00000
35 -11.3127 2.00000
36 -11.2638 2.00000
37 -10.6008 2.00000
38 -10.4894 2.00000
39 -10.2577 2.00000
40 -10.1644 2.00000
41 -10.0182 2.00000
42 -9.9155 2.00000
43 -9.8628 2.00000
44 -9.7773 2.00000
45 -9.6729 2.00000
46 -9.6386 2.00000
47 -9.5391 2.00000
48 -9.4836 2.00000
49 -9.4421 2.00000
50 -9.3700 2.00000
51 -9.2983 2.00000
52 -9.2086 2.00000
53 -9.1444 2.00000
54 -9.1074 2.00000
55 -9.0640 2.00000
56 -8.9192 2.00000
57 -8.8173 2.00000
58 -8.7042 2.00000
59 -8.6740 2.00000
60 -8.6158 2.00000
61 -8.4657 2.00000
62 -8.4261 2.00000
63 -8.2475 2.00000
64 -8.1667 2.00000
65 -8.1237 2.00000
66 -8.0584 2.00000
67 -7.9502 2.00000
68 -7.9107 2.00000
69 -7.8684 2.00000
70 -7.7835 2.00000
71 -7.5519 2.00000
72 -7.4445 2.00000
73 -7.4397 2.00000
74 -7.3359 2.00000
75 -7.2167 2.00000
76 -7.1022 2.00000
77 -7.0421 2.00000
78 -7.0208 2.00000
79 -6.8881 2.00000
80 -6.8294 2.00000
81 -6.7826 2.00000
82 -6.7224 2.00000
83 -6.7150 2.00000
84 -6.5491 2.00000
85 -6.1240 2.00000
86 -6.0650 2.00000
87 -5.9340 2.00000
88 -5.8616 2.00000
89 -5.5590 2.01211
90 -5.3541 2.06039
91 -5.3135 2.00591
92 -5.2829 1.92159
93 -0.8419 -0.00000
94 -0.7575 -0.00000
95 -0.4035 -0.00000
96 -0.3248 -0.00000
97 -0.2018 -0.00000
98 -0.1171 -0.00000
99 -0.0546 -0.00000
100 -0.0295 -0.00000
101 0.1535 -0.00000
102 0.2324 0.00000
103 0.2816 0.00000
104 0.3503 0.00000
105 0.3811 0.00000
106 0.4009 0.00000
107 0.5028 0.00000
108 0.5181 0.00000
109 0.5498 0.00000
110 0.6098 0.00000
111 0.6424 0.00000
112 0.6550 0.00000
113 0.6733 0.00000
114 0.7060 0.00000
115 0.7535 0.00000
116 0.7637 0.00000
117 0.8071 0.00000
118 0.8160 0.00000
119 0.8247 0.00000
120 0.8489 0.00000
121 0.9054 0.00000
122 0.9185 0.00000
123 0.9221 0.00000
124 1.0463 0.00000
125 1.0530 0.00000
126 1.0757 0.00000
127 1.0931 0.00000
128 1.1136 0.00000
129 1.1482 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 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.536 17.998 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.005 8.445 -0.003 0.005 -18.661 0.005 -0.009
-0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.652 0.003
0.003 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.639
total augmentation occupancy for first ion, spin component: 1
7.247 -3.070 0.100 0.202 -0.035 0.015 0.031 -0.006
-3.070 1.328 -0.076 -0.160 0.034 -0.008 -0.018 0.004
0.100 -0.076 1.590 -0.000 -0.004 0.137 -0.003 0.006
0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.035 0.034 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -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 5044.47273 3707.24804 5242.03727 607.65777 -452.77782 1368.24025
Hartree 7037.51094 5837.97564 7475.46728 508.40064 -379.29890 1321.73735
E(xc) -723.84265 -724.07384 -723.89646 0.27982 -0.29696 -0.09720
Local -14073.84781-11534.62718-14684.13222 -1107.76533 810.23204 -2691.82512
n-local -65.31508 -63.06466 -64.49182 -0.01327 -0.29972 -1.28837
augment 10.97575 10.22300 10.05831 -0.36697 1.47694 -0.03829
Kinetic 2746.26266 2742.53178 2721.13437 -7.85310 20.96779 3.59403
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0207060 -11.0244695 -11.0605286 0.3395512 0.0033813 0.3226511
in kB -1.9619028 -1.9625728 -1.9689920 0.0604468 0.0006019 0.0574382
external PRESSURE = -1.9644892 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
-----------------------------------------------------------------------------------------------
0.949E+02 -.311E+02 -.107E+03 -.937E+02 0.297E+02 0.103E+03 -.113E+01 0.136E+01 0.330E+01 0.388E-04 -.726E-04 0.109E-03
0.537E+02 0.182E+03 0.274E+02 -.533E+02 -.179E+03 -.272E+02 -.325E+00 -.306E+01 -.267E+00 0.854E-04 -.354E-04 0.246E-05
0.151E+03 0.112E+03 0.248E+02 -.149E+03 -.109E+03 -.245E+02 -.166E+01 -.257E+01 -.247E+00 0.964E-04 0.542E-04 0.401E-04
-.125E+03 -.285E+02 -.104E+03 0.123E+03 0.287E+02 0.102E+03 0.268E+01 -.167E+00 0.259E+01 -.950E-04 -.617E-04 0.240E-04
0.832E+02 -.549E+02 -.886E+02 -.803E+02 0.543E+02 0.873E+02 -.283E+01 0.562E+00 0.126E+01 -.221E-04 -.351E-04 0.145E-03
0.550E+02 -.148E+03 -.633E+02 -.528E+02 0.147E+03 0.621E+02 -.222E+01 0.166E+01 0.124E+01 -.361E-05 -.166E-03 0.123E-03
0.802E+02 0.544E+02 -.195E+01 -.823E+02 -.563E+02 0.323E+00 0.218E+01 0.183E+01 0.163E+01 0.200E-03 -.164E-05 0.137E-03
0.114E+03 0.230E+02 -.219E+02 -.114E+03 -.259E+02 0.235E+02 0.133E+00 0.287E+01 -.162E+01 0.133E-03 -.178E-03 0.237E-04
-.292E+02 -.159E+03 0.261E+02 0.308E+02 0.162E+03 -.273E+02 -.161E+01 -.243E+01 0.121E+01 -.203E-03 -.103E-03 0.122E-03
-.564E+02 0.947E+02 0.745E+02 0.580E+02 -.956E+02 -.753E+02 -.163E+01 0.977E+00 0.861E+00 0.831E-04 -.142E-03 -.156E-04
0.114E+02 0.162E+03 -.748E+02 -.116E+02 -.164E+03 0.762E+02 0.226E+00 0.218E+01 -.134E+01 -.208E-03 0.179E-03 0.432E-03
-.275E+02 -.486E+02 -.468E+02 0.257E+02 0.514E+02 0.473E+02 0.174E+01 -.277E+01 -.413E+00 0.857E-04 -.273E-03 0.767E-04
-.388E+02 -.874E+02 -.565E+02 0.367E+02 0.871E+02 0.592E+02 0.208E+01 0.416E+00 -.260E+01 -.155E-03 -.177E-03 0.576E-04
-.204E+03 0.101E+03 0.499E+02 0.206E+03 -.103E+03 -.515E+02 -.197E+01 0.220E+01 0.146E+01 0.138E-04 0.244E-03 0.173E-03
0.576E+02 0.976E+02 0.870E+02 -.594E+02 -.980E+02 -.887E+02 0.180E+01 0.301E+00 0.154E+01 -.203E-03 0.265E-03 0.152E-03
0.805E+02 0.108E+03 -.982E+02 -.820E+02 -.108E+03 0.100E+03 0.139E+01 0.167E+00 -.213E+01 0.663E-04 0.487E-04 0.185E-03
-.910E+02 -.649E+02 0.260E+03 0.127E+03 0.622E+02 -.271E+03 -.360E+02 0.276E+01 0.104E+02 0.183E-03 -.168E-03 -.112E-03
0.691E+02 -.556E+02 -.103E+03 -.761E+02 0.527E+02 0.121E+03 0.685E+01 0.296E+01 -.176E+02 0.254E-04 -.118E-03 0.307E-03
0.600E+02 -.111E+03 0.243E+03 -.262E+02 0.102E+03 -.241E+03 -.338E+02 0.886E+01 -.164E+01 0.168E-03 -.245E-03 -.502E-04
0.229E+03 -.228E+03 -.518E+02 -.213E+03 0.261E+03 0.433E+02 -.159E+02 -.332E+02 0.854E+01 0.239E-04 -.339E-03 0.263E-03
-.243E+02 0.246E+02 0.290E+03 0.896E+01 -.533E+02 -.308E+03 0.153E+02 0.287E+02 0.186E+02 0.192E-04 -.116E-03 -.238E-03
-.197E+03 0.456E+02 -.833E+02 0.203E+03 -.438E+02 0.979E+02 -.535E+01 -.182E+01 -.146E+02 0.542E-04 -.750E-04 0.197E-03
-.811E+02 -.117E+03 0.249E+03 0.703E+02 0.842E+02 -.255E+03 0.108E+02 0.327E+02 0.558E+01 -.861E-05 -.192E-03 -.144E-03
-.305E+03 -.171E+03 -.279E+02 0.332E+03 0.157E+03 0.446E+01 -.263E+02 0.139E+02 0.234E+02 -.316E-03 -.165E-03 0.126E-03
-.143E+02 0.488E+02 -.597E+01 0.142E+02 -.504E+02 0.637E+01 0.100E+00 0.159E+01 -.398E+00 -.222E-03 -.145E-03 0.335E-03
0.924E+02 0.411E+02 -.201E+03 -.913E+02 -.564E+02 0.204E+03 -.113E+01 0.153E+02 -.314E+01 -.619E-04 -.137E-03 0.212E-03
-.485E+01 -.120E+03 0.631E+02 -.892E+01 0.120E+03 -.678E+02 0.138E+02 -.124E+00 0.468E+01 0.145E-03 0.716E-05 -.644E-05
-.322E+02 0.125E+03 -.282E+00 0.311E+02 -.126E+03 0.655E+00 0.107E+01 0.770E+00 -.134E+00 0.287E-04 0.179E-03 0.333E-03
-.630E+02 0.773E+02 -.209E+03 0.500E+02 -.825E+02 0.215E+03 0.132E+02 0.524E+01 -.547E+01 0.163E-04 0.460E-04 0.107E-03
-.693E+02 0.181E+03 0.992E+02 0.554E+02 -.182E+03 -.105E+03 0.139E+02 0.130E+01 0.601E+01 0.565E-04 0.240E-03 0.225E-03
0.431E+02 0.278E+02 -.718E+02 -.447E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.421E+01 0.382E-05 -.747E-06 0.479E-04
0.821E+01 -.737E+02 -.427E+02 -.707E+01 0.786E+02 0.445E+02 -.114E+01 -.485E+01 -.178E+01 0.105E-04 -.246E-04 0.457E-04
0.445E+02 -.465E+02 0.774E+02 -.506E+02 0.498E+02 -.814E+02 0.613E+01 -.336E+01 0.396E+01 0.486E-04 -.356E-04 -.148E-04
0.256E+02 0.631E+02 -.495E+02 -.264E+02 -.654E+02 0.543E+02 0.716E+00 0.230E+01 -.482E+01 0.207E-04 -.489E-05 0.126E-04
-.372E+02 0.598E+02 0.337E+02 0.418E+02 -.617E+02 -.357E+02 -.465E+01 0.190E+01 0.196E+01 0.215E-04 -.195E-04 -.109E-04
0.485E+02 0.582E+02 0.411E+02 -.524E+02 -.599E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.289E-04 -.197E-04 -.146E-04
0.710E+02 0.143E+02 0.469E+02 -.749E+02 -.138E+02 -.505E+02 0.388E+01 -.556E+00 0.367E+01 0.681E-05 0.603E-05 -.107E-04
0.558E+02 0.405E+02 -.475E+02 -.581E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.281E-05 0.102E-04 0.425E-04
0.216E+01 0.677E+02 0.277E+02 0.109E+01 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 0.264E-04 0.143E-05 -.764E-05
0.635E+02 -.603E+02 0.932E+02 -.681E+02 0.643E+02 -.988E+02 0.457E+01 -.403E+01 0.565E+01 0.260E-04 -.313E-04 -.328E-04
0.112E+03 0.378E+00 -.449E+02 -.120E+03 -.226E+01 0.483E+02 0.736E+01 0.188E+01 -.336E+01 -.121E-03 -.610E-04 0.105E-03
-.135E+02 -.343E+02 0.483E+02 0.145E+02 0.352E+02 -.512E+02 -.102E+01 -.866E+00 0.286E+01 0.207E-04 -.103E-04 -.167E-04
0.698E+01 -.626E+02 -.270E+02 -.705E+01 0.650E+02 0.289E+02 0.603E-01 -.245E+01 -.189E+01 -.716E-05 -.322E-04 0.475E-04
-.154E+02 0.411E+02 -.854E+01 0.169E+02 -.432E+02 0.101E+02 -.149E+01 0.214E+01 -.160E+01 -.390E-05 -.238E-04 0.107E-04
-.810E+01 0.226E+02 0.557E+02 0.822E+01 -.233E+02 -.587E+02 -.119E+00 0.727E+00 0.299E+01 0.167E-04 -.171E-04 -.407E-04
0.252E+02 0.597E+02 -.149E+01 -.271E+02 -.618E+02 0.235E+00 0.195E+01 0.205E+01 0.125E+01 0.144E-04 0.513E-04 0.570E-04
-.179E+02 0.436E+02 -.311E+02 0.204E+02 -.451E+02 0.323E+02 -.246E+01 0.146E+01 -.124E+01 -.407E-04 0.509E-04 0.250E-04
0.853E+02 -.192E+02 -.260E+02 -.920E+02 0.215E+02 0.248E+02 0.673E+01 -.225E+01 0.112E+01 0.193E-03 -.642E-04 0.612E-04
-.192E+02 -.433E+02 -.782E+02 0.226E+02 0.476E+02 0.829E+02 -.337E+01 -.422E+01 -.473E+01 -.964E-04 -.122E-03 -.119E-03
-.437E+02 -.387E+02 0.678E+02 0.485E+02 0.409E+02 -.727E+02 -.480E+01 -.217E+01 0.492E+01 0.858E-04 0.353E-04 -.106E-03
-.336E+01 -.541E+02 -.595E+02 0.450E+01 0.573E+02 0.659E+02 -.115E+01 -.321E+01 -.632E+01 0.189E-04 0.421E-04 0.103E-03
-.199E+02 -.101E+02 -.857E+02 0.193E+02 0.103E+02 0.909E+02 0.547E+00 -.103E+00 -.523E+01 -.332E-04 -.142E-04 0.456E-04
-.931E+02 0.162E+02 -.779E+01 0.980E+02 -.180E+02 0.695E+01 -.489E+01 0.181E+01 0.844E+00 -.228E-04 -.305E-04 -.767E-05
-.357E+02 -.623E+02 0.743E+02 0.387E+02 0.691E+02 -.772E+02 -.299E+01 -.686E+01 0.289E+01 0.407E-05 -.138E-04 -.597E-04
0.154E+02 -.372E+01 -.806E+02 -.155E+02 0.273E+01 0.859E+02 0.406E-01 0.991E+00 -.528E+01 -.114E-04 -.139E-04 0.704E-04
0.442E+02 0.252E+02 0.647E+01 -.474E+02 -.288E+02 -.881E+01 0.325E+01 0.365E+01 0.234E+01 -.203E-04 -.143E-04 0.225E-04
0.414E+02 -.641E+02 -.974E+01 -.436E+02 0.690E+02 0.895E+01 0.214E+01 -.481E+01 0.787E+00 -.200E-04 -.136E-05 0.299E-04
0.113E+02 -.817E+02 0.140E+02 -.114E+02 0.866E+02 -.161E+02 0.169E+00 -.493E+01 0.214E+01 -.888E-05 -.314E-04 0.221E-04
0.448E+01 -.351E+02 -.734E+02 -.426E+01 0.357E+02 0.787E+02 -.227E+00 -.557E+00 -.532E+01 -.870E-05 -.276E-04 0.863E-04
0.623E+02 -.143E+02 -.399E+00 -.671E+02 0.120E+02 -.707E+00 0.474E+01 0.232E+01 0.111E+01 -.277E-04 -.439E-04 0.224E-04
-.353E+02 -.887E+02 0.867E+02 0.374E+02 0.950E+02 -.917E+02 -.206E+01 -.627E+01 0.505E+01 0.116E-04 0.428E-05 -.931E-04
-.369E+02 -.901E+02 -.711E+02 0.373E+02 0.961E+02 0.768E+02 -.344E+00 -.603E+01 -.568E+01 -.279E-04 0.580E-04 0.122E-03
-.458E+02 0.149E+02 0.511E+02 0.465E+02 -.151E+02 -.541E+02 -.716E+00 0.161E+00 0.298E+01 0.226E-04 0.388E-04 -.280E-05
-.707E+02 0.255E+02 -.192E+02 0.731E+02 -.264E+02 0.209E+02 -.244E+01 0.847E+00 -.170E+01 -.159E-04 0.404E-05 0.267E-04
0.379E+02 0.430E+02 -.419E+00 -.405E+02 -.443E+02 0.141E+01 0.263E+01 0.134E+01 -.977E+00 -.607E-04 0.219E-04 0.385E-04
0.765E+01 0.883E+00 0.518E+02 -.819E+01 0.918E+00 -.543E+02 0.543E+00 -.179E+01 0.250E+01 -.309E-04 0.643E-04 -.226E-04
0.385E+02 -.317E+01 -.269E+02 -.408E+02 0.515E+01 0.271E+02 0.232E+01 -.201E+01 -.186E+00 0.548E-05 0.502E-05 0.451E-04
0.191E+02 0.565E+02 -.247E+02 -.202E+02 -.594E+02 0.251E+02 0.110E+01 0.286E+01 -.378E+00 0.153E-04 0.370E-04 0.160E-04
-.277E+02 -.579E+02 -.550E+02 0.290E+02 0.647E+02 0.567E+02 -.133E+01 -.686E+01 -.169E+01 -.105E-04 -.951E-05 0.385E-05
-.751E+02 0.569E+02 -.449E+02 0.807E+02 -.610E+02 0.464E+02 -.566E+01 0.412E+01 -.150E+01 -.221E-04 0.303E-04 -.149E-04
-.698E+02 0.114E+02 0.646E+02 0.750E+02 -.981E+01 -.694E+02 -.514E+01 -.155E+01 0.477E+01 0.921E-04 0.723E-04 -.521E-04
-.347E+02 0.830E+02 -.332E+02 0.366E+02 -.884E+02 0.375E+02 -.195E+01 0.539E+01 -.432E+01 0.288E-04 -.310E-04 0.103E-03
-----------------------------------------------------------------------------------------------
0.392E+02 -.588E+02 -.327E+02 -.547E-12 -.384E-12 -.220E-12 -.392E+02 0.588E+02 0.328E+02 0.160E-03 -.185E-02 0.393E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15213 10.57518 4.64718 0.007494 -0.002606 0.003288
7.71161 7.97177 3.91570 -0.008169 -0.011128 0.003725
3.80521 9.14933 3.16660 -0.003036 0.002876 -0.000609
19.65311 12.74205 7.54193 0.009531 0.000951 -0.001210
16.75663 11.58839 7.56291 0.004420 -0.008449 0.009828
18.15489 15.48497 7.54125 -0.000244 0.000305 -0.000641
7.77018 9.83527 4.02148 0.018753 -0.008686 0.005500
4.75077 10.74390 3.43290 0.009737 0.003777 0.003000
10.51515 10.81874 5.16177 0.032745 0.004146 0.009119
13.18931 9.52767 5.17166 -0.006382 0.020974 -0.003046
10.94694 8.47684 7.02780 -0.000596 0.022197 0.010964
18.46860 11.46499 6.82482 -0.007092 0.032768 -0.007191
19.58139 14.47484 6.86958 0.011228 0.023798 0.007340
19.37931 8.41393 6.77086 -0.048930 -0.026978 -0.079264
17.43255 6.38620 5.71397 0.033131 -0.117548 -0.079046
17.27875 7.30285 8.63985 -0.181035 -0.081385 -0.348282
8.14794 10.49530 2.55387 0.004512 0.001892 -0.017194
8.97195 10.23951 5.08418 -0.051259 -0.011258 -0.011265
5.48553 11.25887 2.01796 -0.004027 -0.003879 0.003056
3.69161 11.96734 3.83788 0.001312 -0.000607 0.000716
18.39709 11.63176 5.18014 -0.002499 0.006070 0.008459
19.06131 9.97119 7.18812 0.012151 -0.012945 0.021975
19.45273 14.26011 5.21252 -0.004490 -0.008397 -0.003527
21.00988 15.30363 7.10322 -0.005679 0.010421 0.008121
11.55758 9.56119 5.78620 0.006492 -0.007120 0.004626
10.07125 9.23120 8.30917 -0.010453 -0.005515 -0.003648
13.84874 11.12158 5.26379 -0.004484 0.010828 0.010173
18.01905 7.36813 7.03857 0.027578 0.090212 0.239089
18.33317 7.67814 9.93844 0.235257 0.058185 0.162533
18.48080 5.12961 5.15245 -0.055988 0.064081 -0.013600
5.80462 10.00206 5.52417 -0.001140 0.007699 0.000965
6.38895 11.59167 5.00935 -0.005204 0.000281 -0.001641
7.38368 10.89903 2.09140 0.000632 -0.003374 0.002142
7.55692 7.51033 4.90224 -0.005229 -0.002789 0.011974
8.66278 7.59000 3.51465 0.004438 0.003330 -0.002500
6.90854 7.62952 3.24521 -0.003006 0.004163 -0.002374
3.01012 9.27422 2.41539 0.000638 -0.001682 0.001462
3.33896 8.79500 4.09948 -0.003861 -0.000805 -0.002404
4.47790 8.35352 2.81233 -0.005092 0.000413 0.001128
4.93126 11.72266 1.37088 -0.009050 0.005590 -0.006402
2.84019 11.71926 4.22839 -0.005939 -0.002985 0.004854
11.00659 11.21874 3.81412 0.003759 0.006317 -0.005915
10.48084 11.99567 6.07727 -0.002460 0.004996 0.004748
13.90978 8.48070 5.96050 0.003132 -0.017960 0.003347
13.25312 9.18159 3.72044 -0.000771 -0.007844 -0.009709
10.00287 7.49422 6.42388 -0.004522 -0.010741 -0.006412
12.13056 7.79088 7.61693 0.002986 0.000675 -0.001392
9.12284 9.56164 8.14412 0.007776 -0.009366 -0.006469
10.55033 9.84076 8.96827 0.001799 0.004520 0.002297
14.53562 11.42190 4.57618 0.014688 -0.006059 -0.024559
14.02265 11.56733 6.16177 -0.013543 -0.008340 -0.002025
19.52984 12.77290 8.63812 0.001418 0.002278 0.004294
20.67575 12.36817 7.35524 0.002292 0.004212 -0.003830
18.76869 12.47792 4.85171 -0.007121 -0.010784 0.007211
16.75904 11.39041 8.64532 0.002303 0.006356 0.002112
16.09685 10.84815 7.08517 0.001887 -0.003859 0.008808
16.32244 12.58686 7.39786 0.001995 -0.003932 0.002868
18.13203 16.49315 7.09929 0.002667 -0.000452 0.003343
18.21602 15.59548 8.63549 0.001579 0.003660 -0.004703
17.19302 15.00188 7.31300 -0.006374 0.000066 0.002132
19.69434 15.00749 4.64305 0.002896 0.003546 -0.002337
21.02100 16.00381 7.77380 -0.003197 -0.013137 -0.013949
19.72349 8.31191 5.31839 0.009006 0.006457 0.020039
20.55334 8.00602 7.59216 0.022593 -0.001862 0.025933
16.17914 5.74720 6.20652 -0.010652 0.005082 0.011754
17.18652 7.24241 4.52092 -0.000132 0.015191 -0.011151
16.16064 8.28994 8.73377 0.026643 -0.018183 0.018476
16.76267 5.91272 8.81518 0.021386 0.021511 0.017874
18.53047 8.64986 10.16703 -0.024745 -0.013353 0.003474
19.14476 7.09688 10.14076 -0.047593 0.013483 -0.003774
19.21933 5.35272 4.48919 -0.003575 -0.007720 0.003987
18.76667 4.37498 5.77136 0.006717 -0.021582 0.003334
-----------------------------------------------------------------------------------
total drift: -0.016812 -0.021978 0.017696
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5120979075 eV
energy without entropy= -383.5527558435 energy(sigma->0) = -383.52565055
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.960
8 0.672 0.958 0.317 1.948
9 0.677 0.962 0.266 1.905
10 0.678 0.984 0.239 1.901
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.336 1.962
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.982 0.237 1.898
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 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.204
24 1.245 2.943 0.010 4.199
25 0.974 2.195 0.006 3.174
26 0.964 2.234 0.014 3.211
27 0.964 2.236 0.014 3.213
28 0.974 2.195 0.006 3.176
29 0.963 2.239 0.014 3.216
30 0.964 2.233 0.014 3.211
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 0.154
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 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
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 0.153 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 0.152
68 0.152 0.001 0.000 0.152
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 33.10 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563019. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. 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): 687.562
User time (sec): 622.121
System time (sec): 65.441
Elapsed time (sec): 687.404
Maximum memory used (kb): 1291544.
Average memory used (kb): N/A
Minor page faults: 450733
Major page faults: 0
Voluntary context switches: 11593