iterations/neb0_image05_iter31_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 04:38:38
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 0.213 0.527 0.323- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.265 0.397 0.274- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.648 0.639 0.490- 52 1.10 53 1.10 13 1.86 12 1.87
5 0.552 0.581 0.495- 57 1.10 56 1.10 55 1.10 12 1.86
6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.267 0.490 0.281- 17 1.65 18 1.66 2 1.87 1 1.89
8 0.166 0.536 0.242- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.358 0.540 0.357- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.447 0.475 0.356- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.373 0.422 0.482- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.609 0.575 0.443- 22 1.65 21 1.66 5 1.86 4 1.87
13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.638 0.422 0.439- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.573 0.321 0.368- 65 1.49 66 1.49 30 1.73 28 1.75
16 0.568 0.367 0.563- 67 1.49 68 1.49 29 1.71 28 1.76
17 0.280 0.523 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.352- 9 1.65 7 1.66
19 0.191 0.562 0.147- 40 0.97 8 1.68
20 0.131 0.597 0.269- 41 0.97 8 1.67
21 0.605 0.583 0.334- 54 0.98 12 1.66
22 0.628 0.500 0.466- 14 1.64 12 1.65
23 0.640 0.714 0.335- 61 0.97 13 1.68
24 0.692 0.767 0.461- 62 0.97 13 1.67
25 0.393 0.476 0.398- 10 1.74 9 1.75 11 1.76
26 0.344 0.460 0.567- 49 1.02 48 1.02 11 1.73
27 0.467 0.556 0.359- 51 1.02 50 1.02 10 1.73
28 0.593 0.370 0.457- 14 1.74 15 1.75 16 1.76
29 0.603 0.385 0.649- 69 1.03 70 1.03 16 1.71
30 0.608 0.258 0.330- 72 1.01 71 1.02 15 1.73
31 0.201 0.499 0.381- 1 1.10
32 0.221 0.578 0.347- 1 1.10
33 0.254 0.543 0.152- 17 0.98
34 0.260 0.374 0.340- 2 1.10
35 0.297 0.378 0.247- 2 1.10
36 0.238 0.380 0.229- 2 1.10
37 0.108 0.462 0.174- 3 1.10
38 0.119 0.438 0.286- 3 1.10
39 0.157 0.416 0.200- 3 1.10
40 0.172 0.585 0.104- 19 0.97
41 0.103 0.584 0.295- 20 0.97
42 0.375 0.559 0.267- 9 1.49
43 0.357 0.598 0.418- 9 1.49
44 0.472 0.423 0.410- 10 1.50
45 0.449 0.456 0.259- 10 1.49
46 0.341 0.373 0.441- 11 1.49
47 0.412 0.388 0.521- 11 1.49
48 0.312 0.477 0.556- 26 1.02
49 0.360 0.491 0.611- 26 1.02
50 0.492 0.569 0.317- 27 1.02
51 0.472 0.577 0.420- 27 1.02
52 0.643 0.640 0.563- 4 1.10
53 0.682 0.620 0.478- 4 1.10
54 0.617 0.625 0.311- 21 0.98
55 0.552 0.572 0.567- 5 1.10
56 0.532 0.542 0.463- 5 1.10
57 0.537 0.630 0.482- 5 1.10
58 0.596 0.826 0.460- 6 1.10
59 0.599 0.781 0.563- 6 1.10
60 0.565 0.752 0.475- 6 1.10
61 0.649 0.752 0.296- 23 0.97
62 0.693 0.802 0.505- 24 0.97
63 0.650 0.417 0.342- 14 1.50
64 0.677 0.402 0.493- 14 1.49
65 0.531 0.289 0.401- 15 1.49
66 0.565 0.364 0.289- 15 1.49
67 0.531 0.416 0.570- 16 1.49
68 0.551 0.297 0.575- 16 1.49
69 0.610 0.434 0.665- 29 1.03
70 0.630 0.356 0.663- 29 1.03
71 0.633 0.269 0.286- 30 1.02
72 0.617 0.220 0.372- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.213089210 0.527265000 0.322616420
0.264996100 0.396999110 0.273974330
0.134839380 0.455969590 0.223967000
0.647941810 0.638993670 0.489907770
0.552223880 0.581387670 0.494727940
0.597237520 0.775725500 0.489816210
0.266951120 0.490177580 0.280815940
0.166389450 0.535685870 0.241691580
0.358315330 0.539514370 0.357008600
0.446828930 0.474669580 0.355757690
0.372678310 0.422206620 0.481640120
0.608539950 0.575178310 0.443296920
0.644927550 0.725490080 0.444951360
0.638037300 0.422090070 0.438535140
0.573103340 0.320683130 0.368123060
0.567950550 0.366655960 0.563027840
0.279569660 0.522992040 0.182880470
0.306854020 0.510704760 0.351955260
0.190783670 0.561700750 0.147374600
0.130996550 0.596674820 0.268916080
0.604710850 0.583356520 0.333555200
0.627714250 0.500043580 0.466324240
0.640481590 0.714471250 0.334544870
0.692497690 0.766810950 0.460513960
0.392857510 0.476283470 0.398456180
0.343605580 0.460123990 0.567042380
0.466714910 0.555733080 0.359116380
0.592657480 0.369938240 0.456620420
0.602974200 0.385312760 0.649244840
0.608049110 0.257754570 0.330469160
0.201453780 0.498678210 0.381109960
0.220945990 0.578112070 0.346731060
0.254103670 0.543455810 0.152224300
0.259811740 0.373951530 0.339769580
0.296704800 0.377963180 0.247192070
0.238210620 0.380020870 0.229198030
0.108315740 0.462273380 0.173928250
0.119269160 0.438321560 0.286181870
0.157183870 0.416082140 0.200360430
0.172249620 0.584734330 0.104270690
0.102625470 0.584271340 0.294901080
0.374751850 0.559453440 0.267144330
0.357307100 0.598356750 0.418187580
0.471649270 0.423436290 0.409660420
0.449386830 0.456048050 0.259480240
0.341266550 0.373026490 0.441183800
0.412303770 0.388086120 0.520586210
0.311998880 0.476654380 0.555815960
0.359597430 0.490643000 0.610805910
0.491902140 0.568664710 0.316548280
0.471621740 0.577425000 0.419703310
0.643234720 0.640146620 0.562828650
0.682016750 0.620348150 0.477532770
0.617449950 0.625139500 0.310753990
0.552130680 0.572196320 0.567064450
0.531841830 0.542401660 0.462975070
0.536864600 0.630302940 0.481706610
0.596470420 0.826142520 0.460389310
0.599291970 0.781280560 0.562748070
0.565158670 0.751598530 0.474649250
0.648532840 0.751808840 0.296485720
0.692802130 0.801760740 0.505366180
0.649511330 0.417139060 0.341677410
0.677241830 0.401838170 0.493341710
0.531330060 0.288808590 0.401042270
0.564925460 0.363648340 0.288545250
0.530716200 0.415907660 0.569735940
0.550797830 0.297061560 0.574805360
0.609693160 0.434238650 0.665078150
0.630397640 0.356045160 0.663291630
0.632596740 0.269056860 0.286399840
0.617496210 0.220181000 0.371535190
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)
0.21308921 0.52726500 0.32261642
0.26499610 0.39699911 0.27397433
0.13483938 0.45596959 0.22396700
0.64794181 0.63899367 0.48990777
0.55222388 0.58138767 0.49472794
0.59723752 0.77572550 0.48981621
0.26695112 0.49017758 0.28081594
0.16638945 0.53568587 0.24169158
0.35831533 0.53951437 0.35700860
0.44682893 0.47466958 0.35575769
0.37267831 0.42220662 0.48164012
0.60853995 0.57517831 0.44329692
0.64492755 0.72549008 0.44495136
0.63803730 0.42209007 0.43853514
0.57310334 0.32068313 0.36812306
0.56795055 0.36665596 0.56302784
0.27956966 0.52299204 0.18288047
0.30685402 0.51070476 0.35195526
0.19078367 0.56170075 0.14737460
0.13099655 0.59667482 0.26891608
0.60471085 0.58335652 0.33355520
0.62771425 0.50004358 0.46632424
0.64048159 0.71447125 0.33454487
0.69249769 0.76681095 0.46051396
0.39285751 0.47628347 0.39845618
0.34360558 0.46012399 0.56704238
0.46671491 0.55573308 0.35911638
0.59265748 0.36993824 0.45662042
0.60297420 0.38531276 0.64924484
0.60804911 0.25775457 0.33046916
0.20145378 0.49867821 0.38110996
0.22094599 0.57811207 0.34673106
0.25410367 0.54345581 0.15222430
0.25981174 0.37395153 0.33976958
0.29670480 0.37796318 0.24719207
0.23821062 0.38002087 0.22919803
0.10831574 0.46227338 0.17392825
0.11926916 0.43832156 0.28618187
0.15718387 0.41608214 0.20036043
0.17224962 0.58473433 0.10427069
0.10262547 0.58427134 0.29490108
0.37475185 0.55945344 0.26714433
0.35730710 0.59835675 0.41818758
0.47164927 0.42343629 0.40966042
0.44938683 0.45604805 0.25948024
0.34126655 0.37302649 0.44118380
0.41230377 0.38808612 0.52058621
0.31199888 0.47665438 0.55581596
0.35959743 0.49064300 0.61080591
0.49190214 0.56866471 0.31654828
0.47162174 0.57742500 0.41970331
0.64323472 0.64014662 0.56282865
0.68201675 0.62034815 0.47753277
0.61744995 0.62513950 0.31075399
0.55213068 0.57219632 0.56706445
0.53184183 0.54240166 0.46297507
0.53686460 0.63030294 0.48170661
0.59647042 0.82614252 0.46038931
0.59929197 0.78128056 0.56274807
0.56515867 0.75159853 0.47464925
0.64853284 0.75180884 0.29648572
0.69280213 0.80176074 0.50536618
0.64951133 0.41713906 0.34167741
0.67724183 0.40183817 0.49334171
0.53133006 0.28880859 0.40104227
0.56492546 0.36364834 0.28854525
0.53071620 0.41590766 0.56973594
0.55079783 0.29706156 0.57480536
0.60969316 0.43423865 0.66507815
0.63039764 0.35604516 0.66329163
0.63259674 0.26905686 0.28639984
0.61749621 0.22018100 0.37153519
position of ions in cartesian coordinates (Angst):
6.39267630 10.54530000 4.83924630
7.94988300 7.93998220 4.10961495
4.04518140 9.11939180 3.35950500
19.43825430 12.77987340 7.34861655
16.56671640 11.62775340 7.42091910
17.91712560 15.51451000 7.34724315
8.00853360 9.80355160 4.21223910
4.99168350 10.71371740 3.62537370
10.74945990 10.79028740 5.35512900
13.40486790 9.49339160 5.33636535
11.18034930 8.44413240 7.22460180
18.25619850 11.50356620 6.64945380
19.34782650 14.50980160 6.67427040
19.14111900 8.44180140 6.57802710
17.19310020 6.41366260 5.52184590
17.03851650 7.33311920 8.44541760
8.38708980 10.45984080 2.74320705
9.20562060 10.21409520 5.27932890
5.72351010 11.23401500 2.21061900
3.92989650 11.93349640 4.03374120
18.14132550 11.66713040 5.00332800
18.83142750 10.00087160 6.99486360
19.21444770 14.28942500 5.01817305
20.77493070 15.33621900 6.90770940
11.78572530 9.52566940 5.97684270
10.30816740 9.20247980 8.50563570
14.00144730 11.11466160 5.38674570
17.77972440 7.39876480 6.84930630
18.08922600 7.70625520 9.73867260
18.24147330 5.15509140 4.95703740
6.04361340 9.97356420 5.71664940
6.62837970 11.56224140 5.20096590
7.62311010 10.86911620 2.28336450
7.79435220 7.47903060 5.09654370
8.90114400 7.55926360 3.70788105
7.14631860 7.60041740 3.43797045
3.24947220 9.24546760 2.60892375
3.57807480 8.76643120 4.29272805
4.71551610 8.32164280 3.00540645
5.16748860 11.69468660 1.56406035
3.07876410 11.68542680 4.42351620
11.24255550 11.18906880 4.00716495
10.71921300 11.96713500 6.27281370
14.14947810 8.46872580 6.14490630
13.48160490 9.12096100 3.89220360
10.23799650 7.46052980 6.61775700
12.36911310 7.76172240 7.80879315
9.35996640 9.53308760 8.33723940
10.78792290 9.81286000 9.16208865
14.75706420 11.37329420 4.74822420
14.14865220 11.54850000 6.29554965
19.29704160 12.80293240 8.44242975
20.46050250 12.40696300 7.16299155
18.52349850 12.50279000 4.66130985
16.56392040 11.44392640 8.50596675
15.95525490 10.84803320 6.94462605
16.10593800 12.60605880 7.22559915
17.89411260 16.52285040 6.90583965
17.97875910 15.62561120 8.44122105
16.95476010 15.03197060 7.11973875
19.45598520 15.03617680 4.44728580
20.78406390 16.03521480 7.58049270
19.48533990 8.34278120 5.12516115
20.31725490 8.03676340 7.40012565
15.93990180 5.77617180 6.01563405
16.94776380 7.27296680 4.32817875
15.92148600 8.31815320 8.54603910
16.52393490 5.94123120 8.62208040
18.29079480 8.68477300 9.97617225
18.91192920 7.12090320 9.94937445
18.97790220 5.38113720 4.29599760
18.52488630 4.40362000 5.57302785
--------------------------------------------------------------------------------------------------------
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 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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 2383
Maximum index for augmentation-charges 1420 (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) : 0.1449487E+04 (-0.4420954E+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 = 14617.93682860
-Hartree energ DENC = -20135.71268385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02129222
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01549508
eigenvalues EBANDS = -1102.62369122
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.48719301 eV
energy without entropy = 1449.47169793 energy(sigma->0) = 1449.48202799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217623E+04 (-0.1142160E+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 = 14617.93682860
-Hartree energ DENC = -20135.71268385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02129222
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06087907
eigenvalues EBANDS = -2320.29179383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.86447439 eV
energy without entropy = 231.80359532 energy(sigma->0) = 231.84418137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5930607E+03 (-0.5898581E+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 = 14617.93682860
-Hartree energ DENC = -20135.71268385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02129222
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02318327
eigenvalues EBANDS = -2913.31475372
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.19618131 eV
energy without entropy = -361.21936457 energy(sigma->0) = -361.20390906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7193515E+02 (-0.7168190E+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 = 14617.93682860
-Hartree energ DENC = -20135.71268385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02129222
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03915742
eigenvalues EBANDS = -2985.26587290
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.13132634 eV
energy without entropy = -433.17048376 energy(sigma->0) = -433.14437881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1640167E+01 (-0.1637558E+01)
number of electron 184.0000105 magnetization
augmentation part 8.2777967 magnetization
Broyden mixing:
rms(total) = 0.42597E+01 rms(broyden)= 0.42573E+01
rms(prec ) = 0.44194E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.93682860
-Hartree energ DENC = -20135.71268385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02129222
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03952304
eigenvalues EBANDS = -2986.90640579
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.77149360 eV
energy without entropy = -434.81101664 energy(sigma->0) = -434.78466795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4580105E+02 (-0.1470334E+02)
number of electron 184.0000085 magnetization
augmentation part 6.3875625 magnetization
Broyden mixing:
rms(total) = 0.20792E+01 rms(broyden)= 0.20784E+01
rms(prec ) = 0.21175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1525
1.1525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.93682860
-Hartree energ DENC = -20563.73980703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.26840590
PAW double counting = 10129.78410193 -9984.28690314
entropy T*S EENTRO = 0.04516895
eigenvalues EBANDS = -2533.21994570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.97044490 eV
energy without entropy = -389.01561385 energy(sigma->0) = -388.98550122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3446688E+01 (-0.1336458E+01)
number of electron 184.0000084 magnetization
augmentation part 6.0960136 magnetization
Broyden mixing:
rms(total) = 0.10377E+01 rms(broyden)= 0.10374E+01
rms(prec ) = 0.10627E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2892
1.2892 1.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.93682860
-Hartree energ DENC = -20706.73250749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.46121414
PAW double counting = 15036.96995622 -14892.19721780
entropy T*S EENTRO = 0.02330139
eigenvalues EBANDS = -2394.22703750
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.52375685 eV
energy without entropy = -385.54705824 energy(sigma->0) = -385.53152398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1474898E+01 (-0.1875826E+00)
number of electron 184.0000086 magnetization
augmentation part 6.1911579 magnetization
Broyden mixing:
rms(total) = 0.42837E+00 rms(broyden)= 0.42831E+00
rms(prec ) = 0.44749E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
2.2684 1.0709 1.0709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.93682860
-Hartree energ DENC = -20780.26515423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.43145647
PAW double counting = 17260.37397601 -17115.81095638
entropy T*S EENTRO = 0.04784294
eigenvalues EBANDS = -2323.00455772
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.04885872 eV
energy without entropy = -384.09670165 energy(sigma->0) = -384.06480636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5354735E+00 (-0.8358984E-01)
number of electron 184.0000086 magnetization
augmentation part 6.1644485 magnetization
Broyden mixing:
rms(total) = 0.10324E+00 rms(broyden)= 0.10310E+00
rms(prec ) = 0.12388E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3287
2.3303 1.0546 1.0546 0.8754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.93682860
-Hartree energ DENC = -20863.38889765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.55609365
PAW double counting = 18936.35427008 -18792.09431951
entropy T*S EENTRO = 0.02608831
eigenvalues EBANDS = -2243.14515427
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51338520 eV
energy without entropy = -383.53947351 energy(sigma->0) = -383.52208131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6834617E-01 (-0.1326790E-01)
number of electron 184.0000086 magnetization
augmentation part 6.1545668 magnetization
Broyden mixing:
rms(total) = 0.83313E-01 rms(broyden)= 0.83263E-01
rms(prec ) = 0.10030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2343
2.2927 1.2074 0.8606 0.9053 0.9053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.93682860
-Hartree energ DENC = -20883.39264639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13143466
PAW double counting = 19037.67527960 -18893.39449820
entropy T*S EENTRO = 0.04083803
eigenvalues EBANDS = -2223.68398093
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44503904 eV
energy without entropy = -383.48587706 energy(sigma->0) = -383.45865171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2887536E-01 (-0.4867657E-02)
number of electron 184.0000086 magnetization
augmentation part 6.1495513 magnetization
Broyden mixing:
rms(total) = 0.63317E-01 rms(broyden)= 0.63240E-01
rms(prec ) = 0.79006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2308
2.0975 1.8121 1.0743 1.0743 0.6632 0.6632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.93682860
-Hartree energ DENC = -20894.33315664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.30217194
PAW double counting = 19021.51056477 -18877.18314119
entropy T*S EENTRO = 0.04392959
eigenvalues EBANDS = -2212.93506635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41616368 eV
energy without entropy = -383.46009327 energy(sigma->0) = -383.43080688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2288071E-01 (-0.1697821E-02)
number of electron 184.0000086 magnetization
augmentation part 6.1520325 magnetization
Broyden mixing:
rms(total) = 0.39071E-01 rms(broyden)= 0.39016E-01
rms(prec ) = 0.53947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2658
2.2744 2.2744 1.0815 1.0815 0.8198 0.8198 0.5093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.93682860
-Hartree energ DENC = -20910.68061318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.55137882
PAW double counting = 18994.13585915 -18849.74827008
entropy T*S EENTRO = 0.04489840
eigenvalues EBANDS = -2196.87507028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39328297 eV
energy without entropy = -383.43818137 energy(sigma->0) = -383.40824910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1279938E-01 (-0.1852265E-02)
number of electron 184.0000086 magnetization
augmentation part 6.1481088 magnetization
Broyden mixing:
rms(total) = 0.34538E-01 rms(broyden)= 0.34451E-01
rms(prec ) = 0.45639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2969
2.6284 2.6284 1.1038 1.1038 0.9703 0.7701 0.7701 0.4008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.93682860
-Hartree energ DENC = -20927.37197949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.84590216
PAW double counting = 18993.47108524 -18849.05142087
entropy T*S EENTRO = 0.04746247
eigenvalues EBANDS = -2180.50006729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38048358 eV
energy without entropy = -383.42794605 energy(sigma->0) = -383.39630441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2852434E-02 (-0.3057637E-02)
number of electron 184.0000086 magnetization
augmentation part 6.1456398 magnetization
Broyden mixing:
rms(total) = 0.49960E-01 rms(broyden)= 0.49866E-01
rms(prec ) = 0.58003E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2121
2.6409 2.6409 1.0962 1.0962 0.9026 0.9026 0.8449 0.3923 0.3923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.93682860
-Hartree energ DENC = -20941.91020088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06211404
PAW double counting = 18981.79461489 -18837.34835364
entropy T*S EENTRO = 0.05023906
eigenvalues EBANDS = -2166.20457880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37763115 eV
energy without entropy = -383.42787021 energy(sigma->0) = -383.39437750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.1120876E-02 (-0.4290436E-02)
number of electron 184.0000086 magnetization
augmentation part 6.1466403 magnetization
Broyden mixing:
rms(total) = 0.24724E-01 rms(broyden)= 0.24502E-01
rms(prec ) = 0.31953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2195
2.9856 2.5566 1.2106 1.2106 0.9591 0.9591 0.7763 0.7763 0.3801 0.3801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.93682860
-Hartree energ DENC = -20945.59475441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09522674
PAW double counting = 18975.34004982 -18830.89261901
entropy T*S EENTRO = 0.05059384
eigenvalues EBANDS = -2162.55578320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37875203 eV
energy without entropy = -383.42934586 energy(sigma->0) = -383.39561664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7359356E-02 (-0.5521599E-03)
number of electron 184.0000086 magnetization
augmentation part 6.1452497 magnetization
Broyden mixing:
rms(total) = 0.22685E-01 rms(broyden)= 0.22655E-01
rms(prec ) = 0.28070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3091
3.4528 2.5467 1.9706 1.1231 1.1231 0.8587 0.8587 0.8494 0.8494 0.3841
0.3841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.93682860
-Hartree energ DENC = -20955.18222463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19281748
PAW double counting = 18964.23210338 -18819.77811532
entropy T*S EENTRO = 0.05209830
eigenvalues EBANDS = -2153.08132479
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38611138 eV
energy without entropy = -383.43820969 energy(sigma->0) = -383.40347748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1320745E-01 (-0.1639048E-02)
number of electron 184.0000086 magnetization
augmentation part 6.1444733 magnetization
Broyden mixing:
rms(total) = 0.40679E-01 rms(broyden)= 0.40568E-01
rms(prec ) = 0.44615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2369
3.7318 2.4768 1.9404 1.1443 1.1443 0.9402 0.9402 0.7768 0.7768 0.3721
0.3721 0.2268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.93682860
-Hartree energ DENC = -20964.64533098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25327774
PAW double counting = 18949.72487705 -18805.26480949
entropy T*S EENTRO = 0.04883705
eigenvalues EBANDS = -2143.69470440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39931883 eV
energy without entropy = -383.44815589 energy(sigma->0) = -383.41559785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6965627E-03 (-0.2457868E-03)
number of electron 184.0000086 magnetization
augmentation part 6.1452967 magnetization
Broyden mixing:
rms(total) = 0.26786E-01 rms(broyden)= 0.26765E-01
rms(prec ) = 0.29971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2074
3.9682 2.4871 1.9888 1.1366 1.1366 0.9319 0.9319 0.8403 0.8403 0.3821
0.3821 0.3350 0.3350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.93682860
-Hartree energ DENC = -20965.91554444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26465590
PAW double counting = 18948.36968926 -18803.90718437
entropy T*S EENTRO = 0.04934425
eigenvalues EBANDS = -2142.43811706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39862227 eV
energy without entropy = -383.44796652 energy(sigma->0) = -383.41507035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3090343E-02 (-0.7058204E-04)
number of electron 184.0000086 magnetization
augmentation part 6.1449208 magnetization
Broyden mixing:
rms(total) = 0.21201E-01 rms(broyden)= 0.21198E-01
rms(prec ) = 0.23831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2733
4.5681 2.5309 2.1249 1.3039 1.0391 1.0391 0.8986 0.8986 0.8255 0.8255
0.6008 0.3873 0.3873 0.3963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.93682860
-Hartree energ DENC = -20967.71291119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27418165
PAW double counting = 18948.93037538 -18804.46690613
entropy T*S EENTRO = 0.04944026
eigenvalues EBANDS = -2140.65442677
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40171261 eV
energy without entropy = -383.45115287 energy(sigma->0) = -383.41819270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7405110E-02 (-0.1842340E-03)
number of electron 184.0000086 magnetization
augmentation part 6.1444255 magnetization
Broyden mixing:
rms(total) = 0.10794E-01 rms(broyden)= 0.10750E-01
rms(prec ) = 0.12105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3492
5.1848 2.6302 2.1243 1.4009 1.4009 1.3894 1.0937 0.8691 0.8691 0.9165
0.5679 0.5679 0.3902 0.3902 0.4431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.93682860
-Hartree energ DENC = -20971.07319793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28552516
PAW double counting = 18951.15195171 -18806.68703188
entropy T*S EENTRO = 0.05019736
eigenvalues EBANDS = -2137.31509634
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40911772 eV
energy without entropy = -383.45931509 energy(sigma->0) = -383.42585018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.8703933E-02 (-0.1084910E-03)
number of electron 184.0000086 magnetization
augmentation part 6.1443207 magnetization
Broyden mixing:
rms(total) = 0.59821E-02 rms(broyden)= 0.59372E-02
rms(prec ) = 0.66423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3551
5.5273 2.4934 2.4934 1.4862 1.4862 1.0889 1.0889 0.9366 0.9366 0.8860
0.7758 0.7758 0.3893 0.3893 0.4643 0.4643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.93682860
-Hartree energ DENC = -20973.37482746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28255640
PAW double counting = 18952.30190989 -18807.83599568
entropy T*S EENTRO = 0.05084714
eigenvalues EBANDS = -2135.02084614
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41782165 eV
energy without entropy = -383.46866879 energy(sigma->0) = -383.43477070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2864394E-02 (-0.2600721E-04)
number of electron 184.0000086 magnetization
augmentation part 6.1442137 magnetization
Broyden mixing:
rms(total) = 0.61353E-02 rms(broyden)= 0.61308E-02
rms(prec ) = 0.67842E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3723
5.9124 2.7887 2.3814 1.5979 1.5979 0.9779 0.9779 1.0885 1.0885 0.9655
0.7988 0.7988 0.5614 0.5614 0.3899 0.3899 0.4525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.93682860
-Hartree energ DENC = -20974.02889767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28389069
PAW double counting = 18954.04110744 -18809.57537008
entropy T*S EENTRO = 0.05098279
eigenvalues EBANDS = -2134.37093341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42068605 eV
energy without entropy = -383.47166884 energy(sigma->0) = -383.43768031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2179453E-02 (-0.1511452E-04)
number of electron 184.0000086 magnetization
augmentation part 6.1442825 magnetization
Broyden mixing:
rms(total) = 0.29506E-02 rms(broyden)= 0.29482E-02
rms(prec ) = 0.34500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
6.9040 3.0370 2.3069 1.9082 1.9082 1.1862 1.1521 1.1521 1.0059 1.0059
0.8370 0.8370 0.7480 0.7271 0.3896 0.3896 0.4967 0.4709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.93682860
-Hartree energ DENC = -20974.65055941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28113767
PAW double counting = 18952.30935996 -18807.84334107
entropy T*S EENTRO = 0.05077255
eigenvalues EBANDS = -2133.74876940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42286550 eV
energy without entropy = -383.47363805 energy(sigma->0) = -383.43978968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3865531E-02 (-0.2351482E-04)
number of electron 184.0000086 magnetization
augmentation part 6.1443253 magnetization
Broyden mixing:
rms(total) = 0.20934E-02 rms(broyden)= 0.20914E-02
rms(prec ) = 0.24059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4644
7.2039 3.3057 2.0910 2.0910 1.4677 1.4677 1.2372 1.2372 0.9291 0.9291
0.9022 0.9022 0.8361 0.8361 0.6191 0.3897 0.3897 0.5264 0.4618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.93682860
-Hartree energ DENC = -20975.36807257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27650478
PAW double counting = 18952.88489458 -18808.41839406
entropy T*S EENTRO = 0.05085356
eigenvalues EBANDS = -2133.03105151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42673103 eV
energy without entropy = -383.47758459 energy(sigma->0) = -383.44368222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9266152E-03 (-0.3693603E-05)
number of electron 184.0000086 magnetization
augmentation part 6.1443126 magnetization
Broyden mixing:
rms(total) = 0.19209E-02 rms(broyden)= 0.19203E-02
rms(prec ) = 0.21661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4817
7.3234 3.4503 2.2078 2.0809 1.8189 1.8189 1.1698 1.1698 0.9156 0.9156
0.9308 0.9308 0.8432 0.8432 0.8351 0.6204 0.3897 0.3897 0.5162 0.4641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.93682860
-Hartree energ DENC = -20975.52046457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27524109
PAW double counting = 18953.19857408 -18808.73202951
entropy T*S EENTRO = 0.05084742
eigenvalues EBANDS = -2132.87836035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42765765 eV
energy without entropy = -383.47850507 energy(sigma->0) = -383.44460679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.9345711E-03 (-0.3072293E-05)
number of electron 184.0000086 magnetization
augmentation part 6.1442595 magnetization
Broyden mixing:
rms(total) = 0.94960E-03 rms(broyden)= 0.94747E-03
rms(prec ) = 0.11270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5581
7.7436 4.1006 2.1124 2.1124 2.2861 2.2861 1.1104 1.1104 1.0949 1.0949
0.9111 0.9111 0.8654 0.8654 0.8583 0.8583 0.6393 0.3897 0.3897 0.5161
0.4639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.93682860
-Hartree energ DENC = -20975.58662489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27357320
PAW double counting = 18953.85950647 -18809.39313045
entropy T*S EENTRO = 0.05074887
eigenvalues EBANDS = -2132.81119961
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42859222 eV
energy without entropy = -383.47934109 energy(sigma->0) = -383.44550851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9322977E-03 (-0.5407728E-05)
number of electron 184.0000086 magnetization
augmentation part 6.1441968 magnetization
Broyden mixing:
rms(total) = 0.11246E-02 rms(broyden)= 0.11206E-02
rms(prec ) = 0.12443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5827
7.9614 4.4463 2.4247 2.4247 2.0712 2.0712 1.2642 1.2642 1.1295 1.1295
0.9436 0.9436 1.0158 0.8440 0.8440 0.8286 0.8286 0.6218 0.3897 0.3897
0.5188 0.4635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.93682860
-Hartree energ DENC = -20975.67977608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27209401
PAW double counting = 18954.52050660 -18810.05420923
entropy T*S EENTRO = 0.05062559
eigenvalues EBANDS = -2132.71729959
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42952452 eV
energy without entropy = -383.48015010 energy(sigma->0) = -383.44639971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.2266916E-03 (-0.1069119E-05)
number of electron 184.0000086 magnetization
augmentation part 6.1442183 magnetization
Broyden mixing:
rms(total) = 0.89148E-03 rms(broyden)= 0.89041E-03
rms(prec ) = 0.10028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6062
8.3059 4.8440 2.5632 2.5632 1.8814 1.8814 1.1774 1.1774 1.3440 1.3440
0.9523 0.9523 1.0493 0.9741 0.9741 0.8575 0.8575 0.8536 0.6277 0.3897
0.3897 0.5180 0.4636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.93682860
-Hartree energ DENC = -20975.68861202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27135869
PAW double counting = 18954.47461153 -18810.00820627
entropy T*S EENTRO = 0.05065906
eigenvalues EBANDS = -2132.70809639
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42975121 eV
energy without entropy = -383.48041027 energy(sigma->0) = -383.44663756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1813175E-03 (-0.6465181E-06)
number of electron 184.0000086 magnetization
augmentation part 6.1442209 magnetization
Broyden mixing:
rms(total) = 0.52780E-03 rms(broyden)= 0.52728E-03
rms(prec ) = 0.58872E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6262
8.4444 5.2337 2.6703 2.6113 1.9412 1.9412 1.7578 1.2971 1.2971 1.1553
1.1553 0.9312 0.9312 0.8475 0.8475 0.8920 0.8920 0.8983 0.8983 0.6257
0.3897 0.3897 0.5182 0.4636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.93682860
-Hartree energ DENC = -20975.70758088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27122931
PAW double counting = 18954.29890903 -18809.83252738
entropy T*S EENTRO = 0.05067413
eigenvalues EBANDS = -2132.68917093
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42993252 eV
energy without entropy = -383.48060665 energy(sigma->0) = -383.44682390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6519391E-04 (-0.3235273E-06)
number of electron 184.0000086 magnetization
augmentation part 6.1442121 magnetization
Broyden mixing:
rms(total) = 0.20381E-03 rms(broyden)= 0.20155E-03
rms(prec ) = 0.23522E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6447
8.4857 5.5536 2.7027 2.7027 2.1787 2.1787 1.8248 1.2626 1.2626 1.1602
1.1602 0.9432 0.9432 1.0252 1.0252 0.8446 0.8446 0.9223 0.8549 0.8549
0.6248 0.3897 0.3897 0.5182 0.4636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.93682860
-Hartree energ DENC = -20975.71874724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27128755
PAW double counting = 18954.20846703 -18809.74212888
entropy T*S EENTRO = 0.05070750
eigenvalues EBANDS = -2132.67811787
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42999772 eV
energy without entropy = -383.48070522 energy(sigma->0) = -383.44690022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6613998E-04 (-0.2839090E-06)
number of electron 184.0000086 magnetization
augmentation part 6.1442140 magnetization
Broyden mixing:
rms(total) = 0.32385E-03 rms(broyden)= 0.32296E-03
rms(prec ) = 0.36141E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6636
8.5357 5.9414 3.1263 2.4900 2.1493 2.1493 1.8043 1.7069 1.3036 1.3036
1.1251 1.1251 0.9375 0.9375 1.0357 0.8503 0.8503 0.9066 0.9066 0.8410
0.8410 0.3897 0.3897 0.6256 0.5182 0.4636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.93682860
-Hartree energ DENC = -20975.72462132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27122370
PAW double counting = 18954.05060500 -18809.58428313
entropy T*S EENTRO = 0.05073652
eigenvalues EBANDS = -2132.67225881
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43006386 eV
energy without entropy = -383.48080038 energy(sigma->0) = -383.44697603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3074134E-04 (-0.1449165E-06)
number of electron 184.0000086 magnetization
augmentation part 6.1442132 magnetization
Broyden mixing:
rms(total) = 0.18567E-03 rms(broyden)= 0.18546E-03
rms(prec ) = 0.20350E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6372
8.5709 5.9157 2.9869 2.5292 2.1641 2.1641 1.9261 1.9261 1.3291 1.3291
1.1218 1.1218 0.9310 0.9310 1.0809 0.8584 0.8584 0.8572 0.8572 0.8106
0.7747 0.7747 0.3897 0.3897 0.6254 0.5182 0.4636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.93682860
-Hartree energ DENC = -20975.73132801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27124541
PAW double counting = 18954.01808916 -18809.55176203
entropy T*S EENTRO = 0.05072069
eigenvalues EBANDS = -2132.66559401
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43009460 eV
energy without entropy = -383.48081529 energy(sigma->0) = -383.44700150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1072299E-04 (-0.6506878E-07)
number of electron 184.0000086 magnetization
augmentation part 6.1442186 magnetization
Broyden mixing:
rms(total) = 0.12270E-03 rms(broyden)= 0.12250E-03
rms(prec ) = 0.13382E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6593
8.6355 6.1400 3.4177 2.4907 2.1126 2.1126 2.1862 1.2406 1.2406 1.5262
1.3981 0.9496 0.9496 1.0511 1.0511 1.1298 1.1298 1.1005 0.8478 0.8478
0.8653 0.8653 0.7850 0.3897 0.3897 0.6255 0.5182 0.4636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.93682860
-Hartree energ DENC = -20975.73513507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27123512
PAW double counting = 18954.02897548 -18809.56264388
entropy T*S EENTRO = 0.05071073
eigenvalues EBANDS = -2132.66178189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43010532 eV
energy without entropy = -383.48081605 energy(sigma->0) = -383.44700890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1259024E-04 (-0.5056239E-07)
number of electron 184.0000086 magnetization
augmentation part 6.1442188 magnetization
Broyden mixing:
rms(total) = 0.57344E-04 rms(broyden)= 0.57022E-04
rms(prec ) = 0.67168E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7116
8.7926 6.4904 4.0751 2.5922 2.2545 2.2545 2.3308 1.7833 1.7833 1.2789
1.2789 0.9533 0.9533 1.1231 1.1231 1.1037 0.9569 0.9569 0.8497 0.8497
0.8863 0.8863 0.8466 0.8466 0.3897 0.3897 0.6255 0.5182 0.4636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.93682860
-Hartree energ DENC = -20975.74001667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27132939
PAW double counting = 18954.02028663 -18809.55396064
entropy T*S EENTRO = 0.05071171
eigenvalues EBANDS = -2132.65700254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43011791 eV
energy without entropy = -383.48082963 energy(sigma->0) = -383.44702182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8951461E-05 (-0.3955082E-07)
number of electron 184.0000086 magnetization
augmentation part 6.1442188 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14617.93682860
-Hartree energ DENC = -20975.74430279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27136500
PAW double counting = 18954.02416046 -18809.55783172
entropy T*S EENTRO = 0.05070701
eigenvalues EBANDS = -2132.65275901
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43012686 eV
energy without entropy = -383.48083388 energy(sigma->0) = -383.44702920
--------------------------------------------------------------------------------------------------------
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 -57.5760 2 -57.4169 3 -57.9614 4 -57.6543 5 -57.5512
6 -58.0395 7 -93.0574 8 -93.5134 9 -93.0213 10 -92.7638
11 -92.7663 12 -93.1706 13 -93.5908 14 -93.1392 15 -92.8187
16 -92.7614 17 -79.3646 18 -79.6888 19 -80.4242 20 -80.2354
21 -79.5371 22 -79.8270 23 -80.5106 24 -80.3109 25 -71.9603
26 -72.2226 27 -72.2104 28 -71.9338 29 -72.1727 30 -72.3159
31 -41.6934 32 -41.5985 33 -43.4010 34 -41.2128 35 -41.1703
36 -41.2717 37 -41.7561 38 -41.7925 39 -41.7273 40 -44.7590
41 -44.6878 42 -39.7126 43 -39.7143 44 -39.6770 45 -39.7493
46 -39.7098 47 -39.7913 48 -42.9079 49 -42.9438 50 -42.8263
51 -42.9338 52 -41.7966 53 -41.7014 54 -43.5687 55 -41.3985
56 -41.3614 57 -41.5195 58 -41.8331 59 -41.8604 60 -41.8076
61 -44.8293 62 -44.7391 63 -39.9127 64 -39.8420 65 -39.8369
66 -39.8145 67 -39.7174 68 -39.7543 69 -42.8291 70 -42.7922
71 -43.0471 72 -43.0968
E-fermi : -5.1814 XC(G=0): -1.0279 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0746 2.00000
2 -25.0015 2.00000
3 -24.5283 2.00000
4 -24.4447 2.00000
5 -24.1785 2.00000
6 -24.0476 2.00000
7 -23.6680 2.00000
8 -23.5174 2.00000
9 -20.5193 2.00000
10 -20.5146 2.00000
11 -20.3214 2.00000
12 -20.3027 2.00000
13 -19.5362 2.00000
14 -19.5169 2.00000
15 -17.3209 2.00000
16 -17.2213 2.00000
17 -16.8416 2.00000
18 -16.6929 2.00000
19 -16.4285 2.00000
20 -16.2689 2.00000
21 -13.7268 2.00000
22 -13.5853 2.00000
23 -13.3848 2.00000
24 -13.2083 2.00000
25 -12.7927 2.00000
26 -12.7532 2.00000
27 -12.5709 2.00000
28 -12.5051 2.00000
29 -12.2684 2.00000
30 -12.1078 2.00000
31 -11.7164 2.00000
32 -11.5974 2.00000
33 -11.4651 2.00000
34 -11.3376 2.00000
35 -11.2691 2.00000
36 -11.2267 2.00000
37 -10.5709 2.00000
38 -10.5084 2.00000
39 -10.2713 2.00000
40 -10.1680 2.00000
41 -10.0338 2.00000
42 -9.9187 2.00000
43 -9.8716 2.00000
44 -9.7762 2.00000
45 -9.6596 2.00000
46 -9.6518 2.00000
47 -9.5490 2.00000
48 -9.5115 2.00000
49 -9.4280 2.00000
50 -9.3859 2.00000
51 -9.3086 2.00000
52 -9.2287 2.00000
53 -9.1519 2.00000
54 -9.0871 2.00000
55 -9.0711 2.00000
56 -8.9200 2.00000
57 -8.8276 2.00000
58 -8.6976 2.00000
59 -8.6425 2.00000
60 -8.6265 2.00000
61 -8.4813 2.00000
62 -8.4338 2.00000
63 -8.2137 2.00000
64 -8.1711 2.00000
65 -8.1245 2.00000
66 -8.0580 2.00000
67 -7.9153 2.00000
68 -7.9107 2.00000
69 -7.8704 2.00000
70 -7.7813 2.00000
71 -7.5260 2.00000
72 -7.4565 2.00000
73 -7.4401 2.00000
74 -7.3439 2.00000
75 -7.1897 2.00000
76 -7.1115 2.00000
77 -7.0602 2.00000
78 -7.0276 2.00000
79 -6.8843 2.00000
80 -6.8323 2.00000
81 -6.7865 2.00000
82 -6.7119 2.00000
83 -6.7073 2.00000
84 -6.5496 2.00000
85 -6.1045 2.00000
86 -6.0507 2.00000
87 -5.9325 2.00000
88 -5.8721 2.00001
89 -5.3978 2.06333
90 -5.3923 2.05974
91 -5.3418 1.98113
92 -5.3149 1.89579
93 -0.8369 -0.00000
94 -0.7570 -0.00000
95 -0.3831 -0.00000
96 -0.3006 -0.00000
97 -0.1959 -0.00000
98 -0.1108 -0.00000
99 -0.0407 -0.00000
100 -0.0048 -0.00000
101 0.1550 0.00000
102 0.2518 0.00000
103 0.2815 0.00000
104 0.3450 0.00000
105 0.3896 0.00000
106 0.4080 0.00000
107 0.5228 0.00000
108 0.5424 0.00000
109 0.5666 0.00000
110 0.6224 0.00000
111 0.6551 0.00000
112 0.6756 0.00000
113 0.6859 0.00000
114 0.7080 0.00000
115 0.7581 0.00000
116 0.7889 0.00000
117 0.8083 0.00000
118 0.8245 0.00000
119 0.8453 0.00000
120 0.8656 0.00000
121 0.9131 0.00000
122 0.9215 0.00000
123 0.9484 0.00000
124 1.0577 0.00000
125 1.0779 0.00000
126 1.0845 0.00000
127 1.0980 0.00000
128 1.1223 0.00000
129 1.1681 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 0.004
13.536 17.998 0.002 0.004 -0.002 -0.005 -0.013 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 8.441 -0.002
-0.001 -0.002 -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 -0.013 -0.003 8.441 -0.002 0.005 -18.652 0.003
0.004 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 0.201 -0.037 0.015 0.031 -0.006
-3.070 1.328 -0.075 -0.159 0.036 -0.008 -0.017 0.004
0.100 -0.075 1.591 -0.000 -0.005 0.137 -0.003 0.005
0.201 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.005 0.001 1.600 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -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 4945.53333 4143.47554 5528.91526 661.77029 -459.65276 1319.94724
Hartree 6918.26440 6277.78809 7779.69341 564.39355 -389.85595 1273.34298
E(xc) -723.83867 -724.17096 -723.95929 0.25138 -0.30108 -0.07139
Local -13854.46173-12411.19776-15276.53502 -1218.93147 828.31293 -2595.87083
n-local -65.07033 -62.41690 -64.24515 -0.13108 0.04858 -1.39766
augment 10.89595 10.19161 10.04247 -0.35659 1.42997 -0.03098
Kinetic 2746.07122 2742.28702 2722.37538 -6.14410 20.01415 4.98743
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.8430851 -11.2806167 -10.9502049 0.8519697 -0.0041604 0.9067993
in kB -1.7522631 -2.0081720 -1.9493522 0.1516674 -0.0007406 0.1614281
external PRESSURE = -1.9032625 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
-----------------------------------------------------------------------------------------------
0.994E+02 -.312E+02 -.106E+03 -.982E+02 0.298E+02 0.103E+03 -.117E+01 0.136E+01 0.327E+01 -.151E-04 -.223E-04 0.253E-04
0.584E+02 0.183E+03 0.276E+02 -.581E+02 -.180E+03 -.273E+02 -.324E+00 -.302E+01 -.288E+00 0.192E-04 -.385E-04 -.295E-05
0.155E+03 0.112E+03 0.250E+02 -.153E+03 -.109E+03 -.247E+02 -.168E+01 -.258E+01 -.247E+00 0.183E-04 0.208E-04 0.153E-04
-.135E+03 -.309E+02 -.104E+03 0.132E+03 0.312E+02 0.101E+03 0.255E+01 -.310E+00 0.259E+01 0.496E-05 -.347E-04 0.384E-04
0.676E+02 -.642E+02 -.101E+03 -.647E+02 0.637E+02 0.100E+03 -.282E+01 0.363E+00 0.106E+01 0.762E-04 -.283E-04 0.111E-03
0.522E+02 -.151E+03 -.631E+02 -.500E+02 0.150E+03 0.619E+02 -.217E+01 0.166E+01 0.123E+01 0.201E-04 -.629E-04 0.777E-04
0.849E+02 0.550E+02 -.103E+01 -.871E+02 -.568E+02 -.531E+00 0.225E+01 0.182E+01 0.161E+01 -.147E-04 -.150E-04 0.239E-04
0.117E+03 0.231E+02 -.213E+02 -.118E+03 -.260E+02 0.230E+02 0.144E+00 0.287E+01 -.168E+01 0.540E-04 -.882E-04 0.532E-05
-.201E+02 -.160E+03 0.256E+02 0.216E+02 0.162E+03 -.269E+02 -.154E+01 -.233E+01 0.130E+01 0.536E-04 -.113E-03 0.780E-04
-.452E+02 0.990E+02 0.777E+02 0.467E+02 -.995E+02 -.785E+02 -.152E+01 0.460E+00 0.785E+00 -.204E-03 -.161E-03 0.593E-04
0.190E+02 0.163E+03 -.778E+02 -.192E+02 -.165E+03 0.791E+02 0.187E+00 0.218E+01 -.133E+01 0.483E-04 0.442E-04 -.944E-04
-.428E+02 -.517E+02 -.467E+02 0.410E+02 0.546E+02 0.475E+02 0.182E+01 -.289E+01 -.904E+00 0.989E-04 -.157E-03 -.338E-04
-.424E+02 -.907E+02 -.555E+02 0.405E+02 0.902E+02 0.581E+02 0.189E+01 0.410E+00 -.264E+01 -.400E-04 -.579E-04 0.241E-04
-.211E+03 0.103E+03 0.509E+02 0.213E+03 -.105E+03 -.524E+02 -.202E+01 0.220E+01 0.146E+01 0.100E-03 0.143E-03 0.154E-03
0.503E+02 0.103E+03 0.895E+02 -.522E+02 -.103E+03 -.910E+02 0.194E+01 0.295E+00 0.152E+01 -.112E-03 0.624E-04 0.382E-04
0.727E+02 0.113E+03 -.101E+03 -.740E+02 -.114E+03 0.103E+03 0.106E+01 0.364E-02 -.236E+01 0.269E-03 0.692E-04 0.447E-03
-.836E+02 -.637E+02 0.262E+03 0.119E+03 0.607E+02 -.273E+03 -.359E+02 0.301E+01 0.105E+02 -.135E-04 -.515E-04 -.127E-04
0.794E+02 -.565E+02 -.104E+03 -.865E+02 0.537E+02 0.122E+03 0.700E+01 0.278E+01 -.177E+02 -.417E-04 -.408E-04 -.168E-04
0.659E+02 -.112E+03 0.243E+03 -.320E+02 0.103E+03 -.241E+03 -.338E+02 0.865E+01 -.166E+01 0.372E-04 -.930E-04 -.450E-05
0.235E+03 -.228E+03 -.523E+02 -.219E+03 0.261E+03 0.438E+02 -.159E+02 -.332E+02 0.847E+01 -.149E-04 -.146E-03 0.111E-03
-.332E+02 0.187E+02 0.293E+03 0.168E+02 -.471E+02 -.311E+03 0.164E+02 0.285E+02 0.179E+02 0.938E-04 -.104E-03 -.105E-03
-.213E+03 0.470E+02 -.818E+02 0.218E+03 -.455E+02 0.962E+02 -.516E+01 -.147E+01 -.144E+02 0.887E-04 -.144E-03 0.160E-03
-.866E+02 -.120E+03 0.252E+03 0.758E+02 0.871E+02 -.257E+03 0.108E+02 0.328E+02 0.554E+01 0.322E-04 -.905E-04 -.591E-04
-.311E+03 -.173E+03 -.270E+02 0.337E+03 0.160E+03 0.367E+01 -.265E+02 0.138E+02 0.234E+02 -.587E-04 -.983E-04 0.693E-04
-.121E+01 0.524E+02 -.869E+01 0.999E+00 -.540E+02 0.932E+01 0.178E+00 0.159E+01 -.635E+00 -.767E-04 -.784E-04 0.138E-04
0.991E+02 0.415E+02 -.204E+03 -.980E+02 -.569E+02 0.207E+03 -.109E+01 0.153E+02 -.328E+01 -.132E-04 0.640E-04 0.695E-04
0.199E+02 -.126E+03 0.778E+02 -.349E+02 0.128E+03 -.843E+02 0.152E+02 -.167E+01 0.641E+01 0.787E-04 -.504E-04 0.580E-04
-.437E+02 0.131E+03 0.716E+00 0.426E+02 -.132E+03 -.248E+00 0.111E+01 0.684E+00 -.506E+00 0.711E-04 0.702E-04 0.415E-03
-.721E+02 0.799E+02 -.213E+03 0.595E+02 -.851E+02 0.219E+03 0.133E+02 0.532E+01 -.551E+01 -.200E-03 -.751E-04 0.540E-04
-.737E+02 0.184E+03 0.101E+03 0.596E+02 -.185E+03 -.107E+03 0.139E+02 0.132E+01 0.605E+01 0.798E-04 0.898E-04 0.129E-03
0.443E+02 0.277E+02 -.719E+02 -.459E+02 -.304E+02 0.761E+02 0.163E+01 0.269E+01 -.421E+01 -.915E-05 -.216E-05 0.188E-04
0.940E+01 -.738E+02 -.427E+02 -.827E+01 0.787E+02 0.444E+02 -.113E+01 -.485E+01 -.178E+01 -.348E-05 -.335E-05 0.149E-04
0.455E+02 -.468E+02 0.773E+02 -.516E+02 0.502E+02 -.812E+02 0.610E+01 -.339E+01 0.392E+01 -.206E-04 0.274E-05 -.176E-04
0.269E+02 0.633E+02 -.495E+02 -.276E+02 -.656E+02 0.543E+02 0.721E+00 0.230E+01 -.482E+01 0.319E-05 -.218E-04 0.256E-04
-.359E+02 0.600E+02 0.339E+02 0.405E+02 -.619E+02 -.359E+02 -.466E+01 0.190E+01 0.197E+01 0.288E-04 -.251E-04 -.859E-05
0.496E+02 0.582E+02 0.412E+02 -.535E+02 -.599E+02 -.445E+02 0.386E+01 0.170E+01 0.327E+01 -.119E-04 -.185E-04 -.191E-04
0.720E+02 0.143E+02 0.469E+02 -.759E+02 -.137E+02 -.505E+02 0.388E+01 -.561E+00 0.367E+01 -.507E-05 0.298E-05 -.789E-05
0.568E+02 0.405E+02 -.475E+02 -.591E+02 -.423E+02 0.520E+02 0.228E+01 0.178E+01 -.450E+01 -.394E-05 0.442E-05 0.197E-04
0.322E+01 0.677E+02 0.277E+02 0.207E-01 -.717E+02 -.295E+02 -.325E+01 0.394E+01 0.175E+01 0.958E-05 -.337E-05 -.429E-05
0.647E+02 -.602E+02 0.933E+02 -.693E+02 0.642E+02 -.990E+02 0.461E+01 -.402E+01 0.567E+01 0.463E-05 -.122E-04 -.993E-05
0.113E+03 0.436E+00 -.450E+02 -.121E+03 -.233E+01 0.483E+02 0.738E+01 0.188E+01 -.336E+01 -.776E-04 -.344E-04 0.544E-04
-.110E+02 -.345E+02 0.491E+02 0.120E+02 0.354E+02 -.519E+02 -.103E+01 -.868E+00 0.286E+01 -.751E-05 -.388E-05 -.804E-05
0.905E+01 -.628E+02 -.274E+02 -.910E+01 0.653E+02 0.293E+02 0.530E-01 -.244E+01 -.189E+01 -.431E-05 0.103E-05 0.188E-04
-.111E+02 0.404E+02 -.890E+01 0.126E+02 -.424E+02 0.105E+02 -.149E+01 0.206E+01 -.162E+01 0.190E-05 -.348E-04 0.174E-04
-.564E+01 0.238E+02 0.571E+02 0.575E+01 -.246E+02 -.601E+02 -.155E+00 0.769E+00 0.298E+01 -.978E-05 -.266E-04 -.196E-04
0.267E+02 0.601E+02 -.179E+01 -.287E+02 -.621E+02 0.551E+00 0.194E+01 0.205E+01 0.126E+01 0.109E-05 -.171E-04 -.108E-04
-.158E+02 0.441E+02 -.322E+02 0.182E+02 -.455E+02 0.334E+02 -.248E+01 0.145E+01 -.122E+01 0.652E-05 -.926E-05 0.435E-06
0.865E+02 -.192E+02 -.262E+02 -.932E+02 0.214E+02 0.251E+02 0.672E+01 -.224E+01 0.115E+01 -.203E-04 0.133E-04 0.831E-05
-.181E+02 -.434E+02 -.789E+02 0.215E+02 0.477E+02 0.837E+02 -.339E+01 -.424E+01 -.473E+01 0.707E-05 0.194E-04 0.175E-04
-.422E+02 -.356E+02 0.676E+02 0.473E+02 0.375E+02 -.721E+02 -.517E+01 -.185E+01 0.450E+01 0.656E-04 0.224E-04 -.552E-04
0.415E+01 -.548E+02 -.600E+02 -.322E+01 0.580E+02 0.663E+02 -.958E+00 -.314E+01 -.641E+01 0.968E-05 0.321E-04 0.825E-04
-.210E+02 -.106E+02 -.860E+02 0.204E+02 0.107E+02 0.912E+02 0.643E+00 -.679E-01 -.523E+01 -.429E-05 -.556E-05 0.296E-04
-.947E+02 0.159E+02 -.760E+01 0.997E+02 -.177E+02 0.677E+01 -.490E+01 0.182E+01 0.848E+00 0.786E-05 -.191E-04 0.540E-06
-.379E+02 -.623E+02 0.761E+02 0.410E+02 0.691E+02 -.791E+02 -.307E+01 -.679E+01 0.300E+01 -.181E-04 -.759E-04 0.107E-04
0.126E+02 -.574E+01 -.831E+02 -.126E+02 0.484E+01 0.883E+02 0.703E-01 0.928E+00 -.529E+01 0.108E-04 -.115E-04 0.422E-04
0.364E+02 0.261E+02 0.264E+01 -.395E+02 -.299E+02 -.490E+01 0.301E+01 0.388E+01 0.235E+01 0.258E-04 -.170E-04 0.301E-04
0.397E+02 -.667E+02 -.103E+02 -.420E+02 0.715E+02 0.936E+01 0.226E+01 -.477E+01 0.937E+00 0.811E-05 0.125E-04 0.255E-04
0.108E+02 -.823E+02 0.140E+02 -.109E+02 0.872E+02 -.161E+02 0.171E+00 -.493E+01 0.214E+01 0.188E-05 -.257E-04 0.183E-04
0.378E+01 -.359E+02 -.736E+02 -.355E+01 0.364E+02 0.789E+02 -.229E+00 -.561E+00 -.533E+01 0.182E-05 -.136E-04 0.257E-04
0.616E+02 -.156E+02 -.353E+00 -.664E+02 0.132E+02 -.754E+00 0.475E+01 0.232E+01 0.110E+01 0.997E-05 -.779E-05 0.181E-04
-.360E+02 -.889E+02 0.871E+02 0.381E+02 0.952E+02 -.921E+02 -.205E+01 -.625E+01 0.505E+01 0.453E-05 -.131E-04 -.228E-04
-.376E+02 -.902E+02 -.712E+02 0.379E+02 0.962E+02 0.768E+02 -.325E+00 -.600E+01 -.568E+01 -.863E-05 0.115E-04 0.477E-04
-.474E+02 0.152E+02 0.516E+02 0.481E+02 -.153E+02 -.545E+02 -.718E+00 0.152E+00 0.298E+01 0.231E-04 0.119E-04 0.995E-05
-.721E+02 0.258E+02 -.192E+02 0.746E+02 -.266E+02 0.209E+02 -.244E+01 0.834E+00 -.171E+01 -.116E-04 -.237E-05 0.261E-04
0.365E+02 0.451E+02 0.252E+00 -.391E+02 -.464E+02 0.736E+00 0.263E+01 0.134E+01 -.989E+00 -.238E-04 0.948E-06 0.227E-04
0.593E+01 0.209E+01 0.531E+02 -.647E+01 -.314E+00 -.556E+02 0.539E+00 -.179E+01 0.248E+01 -.578E-05 0.169E-04 0.135E-05
0.352E+02 -.185E+01 -.292E+02 -.376E+02 0.386E+01 0.294E+02 0.232E+01 -.200E+01 -.213E+00 0.668E-04 -.264E-04 0.472E-04
0.175E+02 0.580E+02 -.254E+02 -.186E+02 -.608E+02 0.257E+02 0.109E+01 0.284E+01 -.393E+00 0.437E-04 0.526E-04 0.234E-04
-.293E+02 -.568E+02 -.561E+02 0.305E+02 0.630E+02 0.577E+02 -.131E+01 -.662E+01 -.169E+01 -.511E-04 -.212E-03 -.579E-04
-.757E+02 0.566E+02 -.454E+02 0.806E+02 -.602E+02 0.468E+02 -.542E+01 0.392E+01 -.149E+01 -.183E-03 0.125E-03 -.607E-04
-.709E+02 0.116E+02 0.650E+02 0.761E+02 -.997E+01 -.699E+02 -.518E+01 -.159E+01 0.480E+01 0.566E-04 0.329E-04 -.192E-04
-.355E+02 0.838E+02 -.332E+02 0.376E+02 -.895E+02 0.377E+02 -.197E+01 0.548E+01 -.440E+01 0.229E-04 -.221E-04 0.587E-04
-----------------------------------------------------------------------------------------------
0.366E+02 -.569E+02 -.317E+02 -.135E-12 0.213E-12 -.284E-13 -.366E+02 0.569E+02 0.317E+02 0.383E-03 -.149E-02 0.224E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.39268 10.54530 4.83925 -0.010169 0.001214 -0.004580
7.94988 7.93998 4.10961 -0.009789 -0.004918 -0.001844
4.04518 9.11939 3.35951 -0.006219 0.000725 -0.004086
19.43825 12.77987 7.34862 0.036524 -0.027504 -0.007126
16.56672 11.62775 7.42092 0.044829 -0.121290 0.044209
17.91713 15.51451 7.34724 0.016408 -0.003279 -0.006640
8.00853 9.80355 4.21224 0.041436 0.012139 0.048052
4.99168 10.71372 3.62537 -0.007736 0.003236 -0.007789
10.74946 10.79029 5.35513 0.027923 0.021488 -0.011485
13.40487 9.49339 5.33637 -0.009031 -0.068522 0.030675
11.18035 8.44413 7.22460 0.018773 0.007765 -0.042516
18.25620 11.50357 6.64945 -0.007981 0.026600 -0.048199
19.34783 14.50980 6.67427 -0.009912 -0.026149 -0.005176
19.14112 8.44180 6.57803 0.008147 -0.011253 -0.013383
17.19310 6.41366 5.52185 0.021872 -0.018609 -0.046815
17.03852 7.33312 8.44542 -0.177975 -0.118049 -0.170052
8.38709 10.45984 2.74321 -0.030723 0.010900 -0.030916
9.20562 10.21410 5.27933 -0.079995 -0.017336 -0.030021
5.72351 11.23401 2.21062 0.023618 -0.024830 0.041961
3.92990 11.93350 4.03374 0.024819 0.002820 -0.007949
18.14133 11.66713 5.00333 -0.015215 -0.009315 0.071230
18.83143 10.00087 6.99486 0.040984 -0.005609 0.019434
19.21445 14.28943 5.01817 0.011440 0.021470 -0.004325
20.77493 15.33622 6.90771 0.032083 0.094546 0.035421
11.78573 9.52567 5.97684 -0.036078 -0.015961 -0.002653
10.30817 9.20248 8.50564 -0.040984 -0.023361 -0.049106
14.00145 11.11466 5.38675 0.080195 -0.026447 -0.122056
17.77972 7.39876 6.84931 0.021100 0.018328 -0.037531
18.08923 7.70626 9.73867 0.769975 0.153706 0.494794
18.24147 5.15509 4.95704 -0.202552 0.233779 -0.043797
6.04361 9.97356 5.71665 0.004055 0.004380 -0.004941
6.62838 11.56224 5.20097 0.003046 -0.004349 -0.005294
7.62311 10.86912 2.28336 0.030363 -0.018925 0.014359
7.79435 7.47903 5.09654 -0.002904 -0.000373 -0.000359
8.90114 7.55926 3.70788 0.001743 -0.005887 -0.001097
7.14632 7.60042 3.43797 0.004643 -0.003286 0.004761
3.24947 9.24547 2.60892 0.005618 -0.002942 0.002640
3.57807 8.76643 4.29273 0.003001 0.002297 -0.005528
4.71552 8.32164 3.00541 -0.003959 -0.001262 -0.000314
5.16749 11.69469 1.56406 -0.031255 0.025082 -0.032492
3.07876 11.68543 4.42352 -0.023117 -0.015749 0.013352
11.24256 11.18907 4.00716 -0.022230 -0.003274 0.006515
10.71921 11.96714 6.27281 0.001613 -0.013896 -0.003119
14.14948 8.46873 6.14491 -0.009930 0.066290 -0.056691
13.48160 9.12096 3.89220 -0.041163 -0.046857 -0.005317
10.23800 7.46053 6.61776 -0.004622 -0.004774 0.019155
12.36911 7.76172 7.80879 -0.010610 0.002144 0.002186
9.35997 9.53309 8.33724 0.022932 -0.008085 0.007836
10.78792 9.81286 9.16209 0.017444 0.025871 0.026556
14.75706 11.37329 4.74822 -0.100414 0.001175 0.070951
14.14865 11.54850 6.29555 -0.031218 0.064234 -0.035032
19.29704 12.80293 8.44243 0.061059 0.022934 0.020407
20.46050 12.40696 7.16299 0.037216 0.042217 0.024247
18.52350 12.50279 4.66131 -0.016914 0.005012 0.014799
16.56392 11.44393 8.50597 0.058555 0.030706 -0.026818
15.95525 10.84803 6.94463 -0.072851 0.019088 0.090740
16.10594 12.60606 7.22560 -0.043688 0.035114 0.008717
17.89411 16.52285 6.90584 0.000337 0.002871 -0.000630
17.97876 15.62561 8.44122 0.004610 0.001854 0.001109
16.95476 15.03197 7.11974 0.003449 -0.003874 -0.003176
19.45599 15.03618 4.44729 -0.003108 -0.007936 -0.001705
20.78406 16.03521 7.58049 0.009478 -0.028146 -0.039988
19.48534 8.34278 5.12516 0.000075 -0.005212 0.016771
20.31725 8.03676 7.40013 0.003839 -0.015592 -0.001366
15.93990 5.77617 6.01563 -0.004513 -0.006718 -0.001318
16.94776 7.27297 4.32818 0.005177 -0.014440 0.012741
15.92149 8.31815 8.54604 -0.005614 0.001243 -0.016002
16.52393 5.94123 8.62208 0.014030 0.032642 -0.016649
18.29079 8.68477 9.97617 -0.109572 -0.392758 -0.114703
18.91193 7.12090 9.94937 -0.479337 0.308499 -0.139354
18.97790 5.38114 4.29600 0.076545 0.007131 -0.064757
18.52489 4.40362 5.57303 0.072418 -0.182734 0.131079
-----------------------------------------------------------------------------------
total drift: -0.029051 -0.003386 0.025012
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4301268644 eV
energy without entropy= -383.4808338764 energy(sigma->0) = -383.44702920
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.497 0.013 2.182
5 0.673 1.510 0.017 2.201
6 0.671 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.948
9 0.678 0.961 0.267 1.905
10 0.679 0.985 0.238 1.902
11 0.679 0.981 0.234 1.894
12 0.667 0.965 0.338 1.969
13 0.672 0.960 0.319 1.951
14 0.673 0.966 0.275 1.914
15 0.679 0.980 0.235 1.893
16 0.680 0.984 0.241 1.904
17 1.244 2.949 0.010 4.203
18 1.236 2.970 0.005 4.211
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.244 2.948 0.010 4.201
22 1.234 2.979 0.005 4.218
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.195 0.006 3.175
26 0.964 2.234 0.014 3.212
27 0.968 2.229 0.014 3.211
28 0.975 2.195 0.006 3.176
29 0.961 2.233 0.013 3.207
30 0.965 2.235 0.014 3.213
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 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.151
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 0.166
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 0.164
56 0.161 0.002 0.000 0.163
57 0.163 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 0.152
68 0.152 0.001 0.000 0.152
69 0.158 0.004 0.000 0.162
70 0.158 0.004 0.000 0.161
71 0.161 0.004 0.000 0.166
72 0.163 0.004 0.000 0.167
--------------------------------------------------
tot 33.10 55.78 3.04 91.92
total amount of memory used by VASP MPI-rank0 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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): 721.648
User time (sec): 643.661
System time (sec): 77.987
Elapsed time (sec): 723.481
Maximum memory used (kb): 1306708.
Average memory used (kb): N/A
Minor page faults: 388383
Major page faults: 0
Voluntary context switches: 14165