iterations/neb0_image04_iter58_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 10:11:13
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 0.211 0.528 0.319- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.263 0.397 0.271- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.133 0.456 0.221- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.652 0.639 0.493- 52 1.10 53 1.10 13 1.86 12 1.87
5 0.557 0.581 0.504- 56 1.10 55 1.10 57 1.10 12 1.86
6 0.599 0.776 0.492- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.265 0.490 0.277- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.164 0.536 0.238- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.354- 42 1.48 43 1.50 18 1.65 25 1.74
10 0.443 0.474 0.349- 44 1.48 45 1.50 27 1.73 25 1.74
11 0.370 0.423 0.478- 46 1.49 47 1.49 26 1.73 25 1.75
12 0.612 0.575 0.449- 22 1.65 21 1.65 5 1.86 4 1.87
13 0.648 0.726 0.448- 24 1.67 23 1.67 4 1.86 6 1.88
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.575 0.321 0.371- 66 1.49 65 1.50 30 1.73 28 1.76
16 0.570 0.366 0.567- 68 1.49 67 1.49 29 1.72 28 1.77
17 0.277 0.521 0.178- 33 0.98 7 1.65
18 0.304 0.512 0.348- 9 1.65 7 1.65
19 0.188 0.562 0.144- 40 0.97 8 1.68
20 0.129 0.597 0.267- 41 0.97 8 1.67
21 0.605 0.584 0.340- 54 0.98 12 1.65
22 0.632 0.500 0.471- 14 1.64 12 1.65
23 0.644 0.714 0.338- 61 0.97 13 1.67
24 0.695 0.768 0.463- 62 0.97 13 1.67
25 0.390 0.476 0.394- 10 1.74 9 1.74 11 1.75
26 0.341 0.460 0.564- 49 1.02 48 1.02 11 1.73
27 0.461 0.557 0.348- 51 1.02 50 1.02 10 1.73
28 0.595 0.370 0.460- 14 1.74 15 1.76 16 1.77
29 0.605 0.385 0.654- 69 1.02 70 1.02 16 1.72
30 0.610 0.258 0.334- 72 1.02 71 1.02 15 1.73
31 0.199 0.499 0.377- 1 1.10
32 0.219 0.578 0.342- 1 1.10
33 0.252 0.543 0.148- 17 0.98
34 0.257 0.373 0.337- 2 1.10
35 0.294 0.378 0.244- 2 1.10
36 0.236 0.380 0.226- 2 1.10
37 0.106 0.463 0.171- 3 1.10
38 0.117 0.439 0.283- 3 1.10
39 0.155 0.416 0.197- 3 1.10
40 0.170 0.586 0.101- 19 0.97
41 0.101 0.583 0.292- 20 0.97
42 0.372 0.560 0.264- 9 1.48
43 0.355 0.599 0.415- 9 1.50
44 0.469 0.426 0.403- 10 1.48
45 0.446 0.452 0.254- 10 1.50
46 0.339 0.373 0.438- 11 1.49
47 0.410 0.388 0.517- 11 1.49
48 0.310 0.477 0.552- 26 1.02
49 0.357 0.491 0.607- 26 1.02
50 0.489 0.567 0.311- 27 1.02
51 0.463 0.580 0.408- 27 1.02
52 0.647 0.641 0.566- 4 1.10
53 0.686 0.622 0.481- 4 1.10
54 0.619 0.624 0.315- 21 0.98
55 0.557 0.575 0.577- 5 1.10
56 0.538 0.539 0.475- 5 1.10
57 0.540 0.628 0.488- 5 1.10
58 0.599 0.826 0.463- 6 1.10
59 0.602 0.781 0.565- 6 1.10
60 0.567 0.752 0.478- 6 1.10
61 0.651 0.751 0.299- 23 0.97
62 0.695 0.802 0.510- 24 0.97
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.498- 14 1.49
65 0.533 0.289 0.404- 15 1.50
66 0.567 0.364 0.292- 15 1.49
67 0.533 0.414 0.574- 16 1.49
68 0.553 0.296 0.578- 16 1.49
69 0.612 0.434 0.668- 29 1.02
70 0.633 0.356 0.667- 29 1.02
71 0.634 0.269 0.289- 30 1.02
72 0.619 0.219 0.374- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.211078160 0.527645380 0.318567270
0.262756230 0.396846870 0.271219950
0.132711070 0.456438160 0.220683690
0.651904790 0.639434900 0.493333740
0.556921980 0.580539810 0.504334510
0.599403090 0.775550820 0.492316540
0.264801700 0.490061030 0.277140920
0.164333630 0.535958460 0.238214870
0.355863420 0.540182060 0.353515900
0.443367070 0.474135680 0.349038380
0.370462290 0.422536570 0.477672020
0.612149850 0.575313030 0.448985420
0.647543900 0.725659520 0.447825370
0.640669370 0.421864780 0.442622900
0.575247840 0.321056240 0.371281550
0.570122080 0.365771920 0.566716390
0.276847060 0.520687240 0.177633040
0.304381280 0.511964510 0.347811860
0.188473770 0.562485360 0.143745500
0.128890200 0.596670000 0.267006380
0.604916950 0.583833980 0.340385690
0.631873530 0.500236900 0.470510520
0.643953360 0.713852040 0.337525110
0.694648360 0.768477070 0.463095190
0.389927400 0.476468880 0.394433510
0.341271770 0.460054360 0.563595350
0.460920310 0.556524020 0.347549380
0.594750780 0.370283160 0.459994160
0.605349790 0.385095440 0.653718800
0.609854830 0.258068560 0.333601520
0.199490300 0.499420360 0.377317950
0.219243200 0.578427630 0.342394910
0.251921390 0.543367800 0.148227410
0.257346400 0.373486760 0.336727200
0.294405180 0.377547660 0.244393160
0.236015360 0.380205310 0.226070610
0.106257280 0.463067970 0.170654010
0.117030510 0.439255100 0.282943980
0.154733940 0.416130490 0.197283370
0.169815270 0.585555350 0.101041770
0.100583830 0.583392640 0.292200350
0.372379530 0.560419790 0.264298560
0.354999190 0.598753260 0.415442440
0.469392790 0.426021060 0.403490610
0.445538950 0.452085470 0.253637710
0.339078750 0.372850020 0.438138960
0.410205640 0.388456140 0.516888480
0.309615140 0.476541590 0.552142010
0.356880620 0.491129340 0.607276090
0.488796050 0.567075980 0.311345360
0.463068810 0.579754550 0.407682600
0.646807300 0.640558470 0.566200440
0.686408320 0.622362830 0.481469640
0.618658120 0.623911570 0.314853260
0.557489160 0.574623230 0.577231570
0.537683300 0.539133430 0.475391500
0.540015270 0.627905410 0.488176150
0.598582560 0.826088090 0.463238670
0.601622400 0.781257530 0.565223680
0.567132910 0.751775970 0.477777330
0.650846100 0.751491450 0.298967490
0.694864050 0.802481360 0.509527440
0.651831200 0.416847280 0.345662000
0.679653870 0.400844900 0.497555550
0.533345950 0.288973930 0.404154910
0.566942340 0.363767950 0.291553940
0.532614130 0.414389960 0.574011870
0.553499000 0.296141710 0.577993350
0.611711920 0.433872420 0.667885640
0.632501300 0.356165910 0.667007220
0.634326500 0.268632480 0.288695140
0.618948110 0.219435950 0.373558370
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)
0.21107816 0.52764538 0.31856727
0.26275623 0.39684687 0.27121995
0.13271107 0.45643816 0.22068369
0.65190479 0.63943490 0.49333374
0.55692198 0.58053981 0.50433451
0.59940309 0.77555082 0.49231654
0.26480170 0.49006103 0.27714092
0.16433363 0.53595846 0.23821487
0.35586342 0.54018206 0.35351590
0.44336707 0.47413568 0.34903838
0.37046229 0.42253657 0.47767202
0.61214985 0.57531303 0.44898542
0.64754390 0.72565952 0.44782537
0.64066937 0.42186478 0.44262290
0.57524784 0.32105624 0.37128155
0.57012208 0.36577192 0.56671639
0.27684706 0.52068724 0.17763304
0.30438128 0.51196451 0.34781186
0.18847377 0.56248536 0.14374550
0.12889020 0.59667000 0.26700638
0.60491695 0.58383398 0.34038569
0.63187353 0.50023690 0.47051052
0.64395336 0.71385204 0.33752511
0.69464836 0.76847707 0.46309519
0.38992740 0.47646888 0.39443351
0.34127177 0.46005436 0.56359535
0.46092031 0.55652402 0.34754938
0.59475078 0.37028316 0.45999416
0.60534979 0.38509544 0.65371880
0.60985483 0.25806856 0.33360152
0.19949030 0.49942036 0.37731795
0.21924320 0.57842763 0.34239491
0.25192139 0.54336780 0.14822741
0.25734640 0.37348676 0.33672720
0.29440518 0.37754766 0.24439316
0.23601536 0.38020531 0.22607061
0.10625728 0.46306797 0.17065401
0.11703051 0.43925510 0.28294398
0.15473394 0.41613049 0.19728337
0.16981527 0.58555535 0.10104177
0.10058383 0.58339264 0.29220035
0.37237953 0.56041979 0.26429856
0.35499919 0.59875326 0.41544244
0.46939279 0.42602106 0.40349061
0.44553895 0.45208547 0.25363771
0.33907875 0.37285002 0.43813896
0.41020564 0.38845614 0.51688848
0.30961514 0.47654159 0.55214201
0.35688062 0.49112934 0.60727609
0.48879605 0.56707598 0.31134536
0.46306881 0.57975455 0.40768260
0.64680730 0.64055847 0.56620044
0.68640832 0.62236283 0.48146964
0.61865812 0.62391157 0.31485326
0.55748916 0.57462323 0.57723157
0.53768330 0.53913343 0.47539150
0.54001527 0.62790541 0.48817615
0.59858256 0.82608809 0.46323867
0.60162240 0.78125753 0.56522368
0.56713291 0.75177597 0.47777733
0.65084610 0.75149145 0.29896749
0.69486405 0.80248136 0.50952744
0.65183120 0.41684728 0.34566200
0.67965387 0.40084490 0.49755555
0.53334595 0.28897393 0.40415491
0.56694234 0.36376795 0.29155394
0.53261413 0.41438996 0.57401187
0.55349900 0.29614171 0.57799335
0.61171192 0.43387242 0.66788564
0.63250130 0.35616591 0.66700722
0.63432650 0.26863248 0.28869514
0.61894811 0.21943595 0.37355837
position of ions in cartesian coordinates (Angst):
6.33234480 10.55290760 4.77850905
7.88268690 7.93693740 4.06829925
3.98133210 9.12876320 3.31025535
19.55714370 12.78869800 7.40000610
16.70765940 11.61079620 7.56501765
17.98209270 15.51101640 7.38474810
7.94405100 9.80122060 4.15711380
4.93000890 10.71916920 3.57322305
10.67590260 10.80364120 5.30273850
13.30101210 9.48271360 5.23557570
11.11386870 8.45073140 7.16508030
18.36449550 11.50626060 6.73478130
19.42631700 14.51319040 6.71738055
19.22008110 8.43729560 6.63934350
17.25743520 6.42112480 5.56922325
17.10366240 7.31543840 8.50074585
8.30541180 10.41374480 2.66449560
9.13143840 10.23929020 5.21717790
5.65421310 11.24970720 2.15618250
3.86670600 11.93340000 4.00509570
18.14750850 11.67667960 5.10578535
18.95620590 10.00473800 7.05765780
19.31860080 14.27704080 5.06287665
20.83945080 15.36954140 6.94642785
11.69782200 9.52937760 5.91650265
10.23815310 9.20108720 8.45393025
13.82760930 11.13048040 5.21324070
17.84252340 7.40566320 6.89991240
18.16049370 7.70190880 9.80578200
18.29564490 5.16137120 5.00402280
5.98470900 9.98840720 5.65976925
6.57729600 11.56855260 5.13592365
7.55764170 10.86735600 2.22341115
7.72039200 7.46973520 5.05090800
8.83215540 7.55095320 3.66589740
7.08046080 7.60410620 3.39105915
3.18771840 9.26135940 2.55981015
3.51091530 8.78510200 4.24415970
4.64201820 8.32260980 2.95925055
5.09445810 11.71110700 1.51562655
3.01751490 11.66785280 4.38300525
11.17138590 11.20839580 3.96447840
10.64997570 11.97506520 6.23163660
14.08178370 8.52042120 6.05235915
13.36616850 9.04170940 3.80456565
10.17236250 7.45700040 6.57208440
12.30616920 7.76912280 7.75332720
9.28845420 9.53083180 8.28213015
10.70641860 9.82258680 9.10914135
14.66388150 11.34151960 4.67018040
13.89206430 11.59509100 6.11523900
19.40421900 12.81116940 8.49300660
20.59224960 12.44725660 7.22204460
18.55974360 12.47823140 4.72279890
16.72467480 11.49246460 8.65847355
16.13049900 10.78266860 7.13087250
16.20045810 12.55810820 7.32264225
17.95747680 16.52176180 6.94858005
18.04867200 15.62515060 8.47835520
17.01398730 15.03551940 7.16665995
19.52538300 15.02982900 4.48451235
20.84592150 16.04962720 7.64291160
19.55493600 8.33694560 5.18493000
20.38961610 8.01689800 7.46333325
16.00037850 5.77947860 6.06232365
17.00827020 7.27535900 4.37330910
15.97842390 8.28779920 8.61017805
16.60497000 5.92283420 8.66990025
18.35135760 8.67744840 10.01828460
18.97503900 7.12331820 10.00510830
19.02979500 5.37264960 4.33042710
18.56844330 4.38871900 5.60337555
--------------------------------------------------------------------------------------------------------
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 563017. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. 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 2388
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) : 0.1448719E+04 (-0.4421001E+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 = 14381.83068600
-Hartree energ DENC = -19899.00684237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91244716
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01527318
eigenvalues EBANDS = -1103.88209082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.71942534 eV
energy without entropy = 1448.70415216 energy(sigma->0) = 1448.71433428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1221453E+04 (-0.1144845E+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 = 14381.83068600
-Hartree energ DENC = -19899.00684237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91244716
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03034584
eigenvalues EBANDS = -2325.35044196
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.26614685 eV
energy without entropy = 227.23580101 energy(sigma->0) = 227.25603157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5925975E+03 (-0.5892822E+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 = 14381.83068600
-Hartree energ DENC = -19899.00684237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91244716
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03522640
eigenvalues EBANDS = -2917.95284473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.33137536 eV
energy without entropy = -365.36660176 energy(sigma->0) = -365.34311749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6812655E+02 (-0.6788150E+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 = 14381.83068600
-Hartree energ DENC = -19899.00684237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91244716
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03752200
eigenvalues EBANDS = -2986.08169508
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.45793011 eV
energy without entropy = -433.49545211 energy(sigma->0) = -433.47043744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1519102E+01 (-0.1516549E+01)
number of electron 183.9999996 magnetization
augmentation part 8.2859413 magnetization
Broyden mixing:
rms(total) = 0.42664E+01 rms(broyden)= 0.42640E+01
rms(prec ) = 0.44265E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.83068600
-Hartree energ DENC = -19899.00684237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91244716
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03807921
eigenvalues EBANDS = -2987.60135471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.97703253 eV
energy without entropy = -435.01511174 energy(sigma->0) = -434.98972560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4596370E+02 (-0.1488219E+02)
number of electron 183.9999996 magnetization
augmentation part 6.3855928 magnetization
Broyden mixing:
rms(total) = 0.20827E+01 rms(broyden)= 0.20819E+01
rms(prec ) = 0.21209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1502
1.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.83068600
-Hartree energ DENC = -20327.81338842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.23091130
PAW double counting = 10135.17404857 -9989.68900765
entropy T*S EENTRO = 0.03878204
eigenvalues EBANDS = -2533.02707311
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01333567 eV
energy without entropy = -389.05211772 energy(sigma->0) = -389.02626302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3468102E+01 (-0.1324228E+01)
number of electron 183.9999997 magnetization
augmentation part 6.0961556 magnetization
Broyden mixing:
rms(total) = 0.10391E+01 rms(broyden)= 0.10389E+01
rms(prec ) = 0.10641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
1.2891 1.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.83068600
-Hartree energ DENC = -20470.17437616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.42654117
PAW double counting = 15038.62869358 -14893.85931297
entropy T*S EENTRO = 0.01623209
eigenvalues EBANDS = -2394.65540253
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.54523322 eV
energy without entropy = -385.56146531 energy(sigma->0) = -385.55064391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1484340E+01 (-0.1803365E+00)
number of electron 183.9999996 magnetization
augmentation part 6.1894439 magnetization
Broyden mixing:
rms(total) = 0.42609E+00 rms(broyden)= 0.42605E+00
rms(prec ) = 0.44523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4768
2.2835 1.0734 1.0734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.83068600
-Hartree energ DENC = -20543.87181498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.43623315
PAW double counting = 17272.02206129 -17127.46617558
entropy T*S EENTRO = 0.04556727
eigenvalues EBANDS = -2323.29915553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.06089280 eV
energy without entropy = -384.10646007 energy(sigma->0) = -384.07608189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5422639E+00 (-0.1005529E+00)
number of electron 183.9999997 magnetization
augmentation part 6.1640268 magnetization
Broyden mixing:
rms(total) = 0.10083E+00 rms(broyden)= 0.10071E+00
rms(prec ) = 0.12110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3326
2.3192 1.0387 1.0387 0.9338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.83068600
-Hartree energ DENC = -20627.84964561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.61529444
PAW double counting = 18963.84592405 -18819.59230257
entropy T*S EENTRO = 0.03307729
eigenvalues EBANDS = -2242.64336814
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51862893 eV
energy without entropy = -383.55170622 energy(sigma->0) = -383.52965470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6164247E-01 (-0.1266742E-01)
number of electron 183.9999997 magnetization
augmentation part 6.1550530 magnetization
Broyden mixing:
rms(total) = 0.97710E-01 rms(broyden)= 0.97626E-01
rms(prec ) = 0.11443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1756
2.3014 1.1352 0.9101 0.7656 0.7656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.83068600
-Hartree energ DENC = -20646.79588269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13597885
PAW double counting = 19039.01254720 -18894.73233882
entropy T*S EENTRO = 0.04842747
eigenvalues EBANDS = -2224.19811008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45698646 eV
energy without entropy = -383.50541393 energy(sigma->0) = -383.47312895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2089007E-01 (-0.1197761E-01)
number of electron 183.9999996 magnetization
augmentation part 6.1495924 magnetization
Broyden mixing:
rms(total) = 0.69148E-01 rms(broyden)= 0.69012E-01
rms(prec ) = 0.85419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1859
2.1877 1.6218 1.0704 1.0704 0.6642 0.5009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.83068600
-Hartree energ DENC = -20653.53837112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.24327735
PAW double counting = 19034.01349624 -18889.70421493
entropy T*S EENTRO = 0.04902024
eigenvalues EBANDS = -2217.57169577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43609639 eV
energy without entropy = -383.48511663 energy(sigma->0) = -383.45243647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2534820E-01 (-0.3179761E-02)
number of electron 183.9999996 magnetization
augmentation part 6.1501845 magnetization
Broyden mixing:
rms(total) = 0.74757E-01 rms(broyden)= 0.74664E-01
rms(prec ) = 0.88871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1727
2.0865 2.0865 1.0768 1.0768 0.7009 0.7009 0.4804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.83068600
-Hartree energ DENC = -20670.48436791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51529536
PAW double counting = 19017.34642878 -18872.97178189
entropy T*S EENTRO = 0.05274467
eigenvalues EBANDS = -2200.94145879
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41074819 eV
energy without entropy = -383.46349286 energy(sigma->0) = -383.42832975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.6867786E-02 (-0.1982286E-01)
number of electron 183.9999997 magnetization
augmentation part 6.1495178 magnetization
Broyden mixing:
rms(total) = 0.75974E-01 rms(broyden)= 0.75657E-01
rms(prec ) = 0.89645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2162
2.5317 2.5317 1.1043 1.1043 0.9593 0.5903 0.5903 0.3175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.83068600
-Hartree energ DENC = -20681.66224134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71011134
PAW double counting = 19011.10274254 -18866.70683015
entropy T*S EENTRO = 0.05730141
eigenvalues EBANDS = -2189.97735579
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40388041 eV
energy without entropy = -383.46118181 energy(sigma->0) = -383.42298087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1616362E-01 (-0.6199447E-02)
number of electron 183.9999996 magnetization
augmentation part 6.1463214 magnetization
Broyden mixing:
rms(total) = 0.61497E-01 rms(broyden)= 0.61214E-01
rms(prec ) = 0.70242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1184
2.5735 2.5735 1.1109 1.1109 0.9720 0.5904 0.5904 0.3571 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.83068600
-Hartree energ DENC = -20699.30476503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01034415
PAW double counting = 19011.72437965 -18867.29113819
entropy T*S EENTRO = 0.04866112
eigenvalues EBANDS = -2172.64759008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38771679 eV
energy without entropy = -383.43637791 energy(sigma->0) = -383.40393716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1564688E-02 (-0.1368530E-02)
number of electron 183.9999996 magnetization
augmentation part 6.1457960 magnetization
Broyden mixing:
rms(total) = 0.38711E-01 rms(broyden)= 0.38605E-01
rms(prec ) = 0.46849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1141
2.8573 2.5481 1.1257 1.1257 1.0711 0.6652 0.5676 0.5676 0.3065 0.3065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.83068600
-Hartree energ DENC = -20702.10377558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04486078
PAW double counting = 19008.64774370 -18864.20957750
entropy T*S EENTRO = 0.04989800
eigenvalues EBANDS = -2169.88769310
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38615210 eV
energy without entropy = -383.43605010 energy(sigma->0) = -383.40278477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.4352392E-02 (-0.2085255E-02)
number of electron 183.9999997 magnetization
augmentation part 6.1457552 magnetization
Broyden mixing:
rms(total) = 0.25871E-01 rms(broyden)= 0.25773E-01
rms(prec ) = 0.31686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1594
3.2525 2.5242 1.2688 1.1861 1.1861 0.8870 0.6360 0.6360 0.5780 0.2996
0.2996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.83068600
-Hartree energ DENC = -20711.99800576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15649542
PAW double counting = 18991.27019190 -18846.82167346
entropy T*S EENTRO = 0.05025579
eigenvalues EBANDS = -2160.12015998
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39050449 eV
energy without entropy = -383.44076029 energy(sigma->0) = -383.40725642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9196428E-02 (-0.4866715E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1442110 magnetization
Broyden mixing:
rms(total) = 0.13727E-01 rms(broyden)= 0.13674E-01
rms(prec ) = 0.17962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1668
3.5458 2.5249 1.3422 1.3422 1.0096 1.0096 0.9078 0.6189 0.6189 0.4717
0.3053 0.3053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.83068600
-Hartree energ DENC = -20721.43271661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23051855
PAW double counting = 18969.71912684 -18825.26254405
entropy T*S EENTRO = 0.05000299
eigenvalues EBANDS = -2150.77648024
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39970092 eV
energy without entropy = -383.44970391 energy(sigma->0) = -383.41636858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6821042E-02 (-0.2242424E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1445718 magnetization
Broyden mixing:
rms(total) = 0.10490E-01 rms(broyden)= 0.10473E-01
rms(prec ) = 0.13709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2144
3.9193 2.5083 1.7262 1.2674 1.0349 1.0349 0.9656 0.9656 0.6342 0.6342
0.4876 0.3047 0.3047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.83068600
-Hartree energ DENC = -20726.04863053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25735568
PAW double counting = 18962.21089443 -18817.75071668
entropy T*S EENTRO = 0.05035860
eigenvalues EBANDS = -2146.19817506
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40652196 eV
energy without entropy = -383.45688056 energy(sigma->0) = -383.42330816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9628330E-02 (-0.1181242E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1443052 magnetization
Broyden mixing:
rms(total) = 0.88695E-02 rms(broyden)= 0.88474E-02
rms(prec ) = 0.11044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3742
5.3843 2.7082 2.4315 1.2500 1.1514 1.1514 0.9889 0.9889 0.7887 0.6368
0.6368 0.5125 0.3045 0.3045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.83068600
-Hartree energ DENC = -20731.10159542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28443770
PAW double counting = 18961.70981492 -18817.24993896
entropy T*S EENTRO = 0.05095437
eigenvalues EBANDS = -2141.18221451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41615029 eV
energy without entropy = -383.46710467 energy(sigma->0) = -383.43313509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9682705E-02 (-0.1292394E-03)
number of electron 183.9999997 magnetization
augmentation part 6.1438297 magnetization
Broyden mixing:
rms(total) = 0.63938E-02 rms(broyden)= 0.63892E-02
rms(prec ) = 0.73868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4044
5.8924 2.6945 2.4703 1.3093 1.3093 0.9873 0.9873 1.0638 1.0638 0.8955
0.6389 0.6389 0.5055 0.3046 0.3046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.83068600
-Hartree energ DENC = -20736.18034135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30418042
PAW double counting = 18959.99784478 -18815.53720436
entropy T*S EENTRO = 0.05088650
eigenvalues EBANDS = -2136.13359059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42583300 eV
energy without entropy = -383.47671950 energy(sigma->0) = -383.44279517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6043514E-02 (-0.5715669E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1440363 magnetization
Broyden mixing:
rms(total) = 0.38311E-02 rms(broyden)= 0.38237E-02
rms(prec ) = 0.45139E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4053
6.1453 2.7587 2.4497 1.4770 1.4770 1.1176 1.1176 1.0581 0.8259 0.8340
0.8340 0.6366 0.6366 0.5071 0.3046 0.3046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.83068600
-Hartree energ DENC = -20737.32814989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29997846
PAW double counting = 18961.71918866 -18817.25730595
entropy T*S EENTRO = 0.05061995
eigenvalues EBANDS = -2134.98859933
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43187651 eV
energy without entropy = -383.48249646 energy(sigma->0) = -383.44874983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.2857751E-02 (-0.1274139E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1438966 magnetization
Broyden mixing:
rms(total) = 0.30261E-02 rms(broyden)= 0.30225E-02
rms(prec ) = 0.35951E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4811
6.7956 2.9850 2.3812 1.7990 1.7990 1.2944 1.1136 1.1136 0.9275 0.9275
0.8253 0.8253 0.6379 0.6379 0.5069 0.3046 0.3046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.83068600
-Hartree energ DENC = -20737.78903554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29771418
PAW double counting = 18963.52036530 -18819.05824578
entropy T*S EENTRO = 0.05050010
eigenvalues EBANDS = -2134.52842413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43473426 eV
energy without entropy = -383.48523436 energy(sigma->0) = -383.45156763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3515781E-02 (-0.1798339E-04)
number of electron 183.9999997 magnetization
augmentation part 6.1438582 magnetization
Broyden mixing:
rms(total) = 0.21002E-02 rms(broyden)= 0.20926E-02
rms(prec ) = 0.24637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5031
7.1249 3.4081 2.3505 1.6527 1.4417 1.4417 1.2991 1.2353 1.0773 1.0773
0.8801 0.8373 0.8373 0.6381 0.6381 0.5065 0.3046 0.3046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.83068600
-Hartree energ DENC = -20738.24653832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29075226
PAW double counting = 18965.81447237 -18821.35167669
entropy T*S EENTRO = 0.05039818
eigenvalues EBANDS = -2134.06804944
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43825005 eV
energy without entropy = -383.48864823 energy(sigma->0) = -383.45504944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2044195E-02 (-0.8832024E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1437826 magnetization
Broyden mixing:
rms(total) = 0.10072E-02 rms(broyden)= 0.10055E-02
rms(prec ) = 0.12258E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5606
7.4631 3.7333 2.3781 2.3781 1.7124 1.7124 1.1815 1.1815 1.0159 1.0159
0.9220 0.9220 0.8221 0.8221 0.6380 0.6380 0.5064 0.3046 0.3046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.83068600
-Hartree energ DENC = -20738.48817640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28817830
PAW double counting = 18968.03423363 -18823.57175827
entropy T*S EENTRO = 0.05044832
eigenvalues EBANDS = -2133.82561142
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44029424 eV
energy without entropy = -383.49074256 energy(sigma->0) = -383.45711035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1020057E-02 (-0.4840206E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1437329 magnetization
Broyden mixing:
rms(total) = 0.83947E-03 rms(broyden)= 0.83718E-03
rms(prec ) = 0.98544E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5962
7.7791 4.4803 2.4829 2.4829 1.5851 1.5851 1.1402 1.1402 1.1482 1.1482
1.1223 0.8807 0.8807 0.8383 0.8383 0.6381 0.6381 0.5065 0.3046 0.3046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.83068600
-Hartree energ DENC = -20738.56864959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28567218
PAW double counting = 18967.77421611 -18823.31168764
entropy T*S EENTRO = 0.05048520
eigenvalues EBANDS = -2133.74374215
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44131430 eV
energy without entropy = -383.49179950 energy(sigma->0) = -383.45814270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5145127E-03 (-0.1416295E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1437103 magnetization
Broyden mixing:
rms(total) = 0.57957E-03 rms(broyden)= 0.57907E-03
rms(prec ) = 0.68139E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6468
8.2538 4.7352 2.6027 2.6027 1.6074 1.6074 1.5690 1.5690 1.1016 1.1016
1.0605 0.9467 0.9467 0.6381 0.6381 0.8243 0.8243 0.8375 0.5065 0.3046
0.3046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.83068600
-Hartree energ DENC = -20738.61593253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28479714
PAW double counting = 18968.35097868 -18823.88851821
entropy T*S EENTRO = 0.05044699
eigenvalues EBANDS = -2133.69599247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44182881 eV
energy without entropy = -383.49227580 energy(sigma->0) = -383.45864447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3621979E-03 (-0.1802643E-05)
number of electron 183.9999997 magnetization
augmentation part 6.1437678 magnetization
Broyden mixing:
rms(total) = 0.74158E-03 rms(broyden)= 0.74032E-03
rms(prec ) = 0.83133E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6340
8.3081 5.1163 2.6725 2.6725 1.6191 1.6191 1.6231 1.1203 1.1203 1.1766
1.1766 0.6381 0.6381 0.9484 0.9484 0.8597 0.8597 0.8581 0.8581 0.5064
0.3046 0.3046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.83068600
-Hartree energ DENC = -20738.64669148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28397422
PAW double counting = 18967.44533985 -18822.98272262
entropy T*S EENTRO = 0.05042639
eigenvalues EBANDS = -2133.66490895
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44219101 eV
energy without entropy = -383.49261740 energy(sigma->0) = -383.45899980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1165801E-03 (-0.4583255E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1437592 magnetization
Broyden mixing:
rms(total) = 0.27952E-03 rms(broyden)= 0.27847E-03
rms(prec ) = 0.32311E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6455
8.4089 5.2451 2.6903 2.6903 1.7843 1.7843 1.3346 1.3346 1.3540 1.2355
1.2355 0.6381 0.6381 0.9240 0.9240 1.0093 1.0093 0.8228 0.8228 0.8448
0.5065 0.3046 0.3046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.83068600
-Hartree energ DENC = -20738.66170076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28438093
PAW double counting = 18967.30077952 -18822.83834577
entropy T*S EENTRO = 0.05046535
eigenvalues EBANDS = -2133.65027844
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44230759 eV
energy without entropy = -383.49277293 energy(sigma->0) = -383.45912937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7554537E-04 (-0.6804035E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1436810 magnetization
Broyden mixing:
rms(total) = 0.35655E-03 rms(broyden)= 0.35584E-03
rms(prec ) = 0.38693E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6289
8.4306 5.4583 2.7483 2.7483 1.9686 1.4904 1.4904 1.4574 1.1030 1.1030
1.2259 1.2259 0.6381 0.6381 0.9342 0.9342 0.8348 0.8348 0.9132 0.9132
0.8881 0.5065 0.3046 0.3046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.83068600
-Hartree energ DENC = -20738.68333374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28482956
PAW double counting = 18967.24167348 -18822.77936498
entropy T*S EENTRO = 0.05048420
eigenvalues EBANDS = -2133.62906325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44238313 eV
energy without entropy = -383.49286733 energy(sigma->0) = -383.45921120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4974773E-04 (-0.1729724E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1436993 magnetization
Broyden mixing:
rms(total) = 0.30174E-03 rms(broyden)= 0.30165E-03
rms(prec ) = 0.33070E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6898
8.6184 6.0038 3.4111 2.5456 2.5456 1.6608 1.6608 1.0810 1.0810 1.3904
1.3904 1.1355 1.1355 0.6381 0.6381 0.3046 0.3046 0.9512 0.9512 0.5065
0.8478 0.8478 0.9489 0.8230 0.8230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.83068600
-Hartree energ DENC = -20738.68432130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28450515
PAW double counting = 18967.11019888 -18822.64782846
entropy T*S EENTRO = 0.05048511
eigenvalues EBANDS = -2133.62786386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44243288 eV
energy without entropy = -383.49291799 energy(sigma->0) = -383.45926125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4190114E-04 (-0.2766900E-06)
number of electron 183.9999997 magnetization
augmentation part 6.1437490 magnetization
Broyden mixing:
rms(total) = 0.16104E-03 rms(broyden)= 0.16087E-03
rms(prec ) = 0.18230E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6889
8.7221 6.1112 3.7140 2.5493 2.5493 1.5558 1.5558 1.5495 1.0425 1.0425
1.3200 1.3200 1.1222 1.1222 0.6381 0.6381 0.3046 0.3046 0.5065 0.9387
0.9387 0.9547 0.9547 0.8297 0.8297 0.7958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.83068600
-Hartree energ DENC = -20738.68956900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28440692
PAW double counting = 18967.07095969 -18822.60854726
entropy T*S EENTRO = 0.05048004
eigenvalues EBANDS = -2133.62259677
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44247478 eV
energy without entropy = -383.49295482 energy(sigma->0) = -383.45930146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1788559E-04 (-0.7837373E-07)
number of electron 183.9999997 magnetization
augmentation part 6.1437392 magnetization
Broyden mixing:
rms(total) = 0.63913E-04 rms(broyden)= 0.63486E-04
rms(prec ) = 0.74302E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7049
8.7614 6.3879 3.9648 2.5193 2.5193 2.0649 1.5578 1.5578 1.0582 1.0582
1.3239 1.3239 1.2120 1.2120 0.6381 0.6381 0.3046 0.3046 0.9661 0.9661
0.5065 0.9038 0.9038 0.9172 0.8250 0.8250 0.8116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.83068600
-Hartree energ DENC = -20738.69932592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28454457
PAW double counting = 18967.07293232 -18822.61055577
entropy T*S EENTRO = 0.05047254
eigenvalues EBANDS = -2133.61295199
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44249267 eV
energy without entropy = -383.49296520 energy(sigma->0) = -383.45931685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9627594E-05 (-0.4757035E-07)
number of electron 183.9999997 magnetization
augmentation part 6.1437392 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.83068600
-Hartree energ DENC = -20738.70212211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28457137
PAW double counting = 18967.11487356 -18822.65250584
entropy T*S EENTRO = 0.05046841
eigenvalues EBANDS = -2133.61017929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44250230 eV
energy without entropy = -383.49297071 energy(sigma->0) = -383.45932510
--------------------------------------------------------------------------------------------------------
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 -57.5470 2 -57.4023 3 -57.9538 4 -57.6669 5 -57.5331
6 -58.0440 7 -93.0405 8 -93.4911 9 -93.0160 10 -92.7648
11 -92.7898 12 -93.1539 13 -93.5921 14 -93.1633 15 -92.8535
16 -92.8215 17 -79.3497 18 -79.7081 19 -80.4032 20 -80.2048
21 -79.5882 22 -79.8331 23 -80.4924 24 -80.2750 25 -71.9979
26 -72.2512 27 -72.1817 28 -71.9713 29 -72.1889 30 -72.3683
31 -41.6901 32 -41.5879 33 -43.4089 34 -41.1954 35 -41.1527
36 -41.2535 37 -41.7619 38 -41.8016 39 -41.7263 40 -44.7586
41 -44.6820 42 -39.7158 43 -39.7283 44 -39.7604 45 -39.7333
46 -39.7074 47 -39.7935 48 -42.9083 49 -42.9535 50 -42.8288
51 -42.9164 52 -41.8074 53 -41.7017 54 -43.6380 55 -41.3901
56 -41.3430 57 -41.4309 58 -41.8261 59 -41.8582 60 -41.7953
61 -44.8005 62 -44.6674 63 -39.9297 64 -39.8562 65 -39.8376
66 -39.8476 67 -39.7632 68 -39.8510 69 -42.9436 70 -42.9254
71 -43.0551 72 -43.1094
E-fermi : -5.2192 XC(G=0): -1.0322 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0418 2.00000
2 -24.9779 2.00000
3 -24.4805 2.00000
4 -24.4288 2.00000
5 -24.2113 2.00000
6 -24.0564 2.00000
7 -23.7015 2.00000
8 -23.5331 2.00000
9 -20.5602 2.00000
10 -20.5406 2.00000
11 -20.3548 2.00000
12 -20.3344 2.00000
13 -19.5586 2.00000
14 -19.5567 2.00000
15 -17.3116 2.00000
16 -17.2232 2.00000
17 -16.8352 2.00000
18 -16.6894 2.00000
19 -16.4098 2.00000
20 -16.2601 2.00000
21 -13.7201 2.00000
22 -13.5756 2.00000
23 -13.3845 2.00000
24 -13.2170 2.00000
25 -12.8204 2.00000
26 -12.7791 2.00000
27 -12.5346 2.00000
28 -12.4715 2.00000
29 -12.3064 2.00000
30 -12.1119 2.00000
31 -11.7665 2.00000
32 -11.5982 2.00000
33 -11.4815 2.00000
34 -11.3445 2.00000
35 -11.3107 2.00000
36 -11.2250 2.00000
37 -10.5695 2.00000
38 -10.5365 2.00000
39 -10.2781 2.00000
40 -10.1715 2.00000
41 -10.0184 2.00000
42 -9.9186 2.00000
43 -9.8520 2.00000
44 -9.7744 2.00000
45 -9.6813 2.00000
46 -9.6381 2.00000
47 -9.5435 2.00000
48 -9.5035 2.00000
49 -9.4114 2.00000
50 -9.3561 2.00000
51 -9.3104 2.00000
52 -9.2005 2.00000
53 -9.1217 2.00000
54 -9.0783 2.00000
55 -9.0645 2.00000
56 -8.9234 2.00000
57 -8.8060 2.00000
58 -8.6949 2.00000
59 -8.6415 2.00000
60 -8.6289 2.00000
61 -8.5135 2.00000
62 -8.4539 2.00000
63 -8.2370 2.00000
64 -8.2042 2.00000
65 -8.1029 2.00000
66 -8.0471 2.00000
67 -7.9171 2.00000
68 -7.8993 2.00000
69 -7.8570 2.00000
70 -7.7723 2.00000
71 -7.5523 2.00000
72 -7.5055 2.00000
73 -7.4620 2.00000
74 -7.3394 2.00000
75 -7.2264 2.00000
76 -7.1232 2.00000
77 -7.0984 2.00000
78 -6.9972 2.00000
79 -6.9066 2.00000
80 -6.8301 2.00000
81 -6.8037 2.00000
82 -6.7097 2.00000
83 -6.6917 2.00000
84 -6.5472 2.00000
85 -6.1193 2.00000
86 -6.0551 2.00000
87 -5.9225 2.00001
88 -5.8718 2.00004
89 -5.4429 2.06691
90 -5.4213 2.05236
91 -5.3792 1.97990
92 -5.3540 1.90078
93 -0.8396 -0.00000
94 -0.7448 -0.00000
95 -0.3917 -0.00000
96 -0.3291 -0.00000
97 -0.2090 -0.00000
98 -0.1198 -0.00000
99 -0.0398 -0.00000
100 -0.0183 -0.00000
101 0.1559 0.00000
102 0.2408 0.00000
103 0.2641 0.00000
104 0.3317 0.00000
105 0.3860 0.00000
106 0.3957 0.00000
107 0.5137 0.00000
108 0.5245 0.00000
109 0.5442 0.00000
110 0.6131 0.00000
111 0.6225 0.00000
112 0.6669 0.00000
113 0.6817 0.00000
114 0.7031 0.00000
115 0.7537 0.00000
116 0.7831 0.00000
117 0.7990 0.00000
118 0.8219 0.00000
119 0.8414 0.00000
120 0.8618 0.00000
121 0.9010 0.00000
122 0.9190 0.00000
123 0.9449 0.00000
124 1.0464 0.00000
125 1.0717 0.00000
126 1.0746 0.00000
127 1.0934 0.00000
128 1.1154 0.00000
129 1.1562 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
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.534 17.996 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.437 -0.002
-0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.430
-0.004 -0.006 8.442 -0.003 0.005 -18.654 0.005 -0.010
-0.010 -0.014 -0.003 8.437 -0.002 0.005 -18.645 0.003
0.003 0.005 0.005 -0.002 8.430 -0.010 0.003 -18.632
total augmentation occupancy for first ion, spin component: 1
7.282 -3.090 0.101 0.201 -0.037 0.015 0.031 -0.006
-3.090 1.339 -0.076 -0.159 0.035 -0.008 -0.018 0.004
0.101 -0.076 1.592 -0.000 -0.005 0.137 -0.003 0.006
0.201 -0.159 -0.000 1.590 0.003 -0.003 0.131 -0.002
-0.037 0.035 -0.005 0.003 1.606 0.006 -0.002 0.125
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.125 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 4931.73996 4001.16094 5448.91712 626.91479 -460.17277 1304.95165
Hartree 6918.94081 6125.11199 7694.65522 540.46267 -391.71973 1270.26635
E(xc) -723.90167 -724.20793 -724.04304 0.21498 -0.27826 -0.16347
Local -13840.13131-12115.37226-15113.33756 -1162.38241 831.46760 -2579.86837
n-local -65.59311 -62.06393 -64.05052 -0.37664 0.00449 -1.35711
augment 10.91506 10.16350 9.99911 -0.28424 1.43837 -0.00521
Kinetic 2746.02995 2741.81772 2723.77257 -3.99032 18.56683 6.79246
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.2375623 -10.6272223 -11.3243398 0.5588239 -0.6934641 0.6162899
in kB -1.6444681 -1.8918550 -2.0159556 0.0994817 -0.1234503 0.1097117
external PRESSURE = -1.8507596 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
-----------------------------------------------------------------------------------------------
0.977E+02 -.318E+02 -.106E+03 -.966E+02 0.305E+02 0.102E+03 -.110E+01 0.136E+01 0.332E+01 -.176E-03 -.387E-04 0.768E-05
0.572E+02 0.183E+03 0.250E+02 -.568E+02 -.180E+03 -.247E+02 -.321E+00 -.306E+01 -.349E+00 -.112E-03 -.136E-03 -.963E-04
0.154E+03 0.112E+03 0.252E+02 -.152E+03 -.110E+03 -.250E+02 -.175E+01 -.253E+01 -.235E+00 -.512E-04 0.305E-04 0.425E-05
-.136E+03 -.293E+02 -.101E+03 0.134E+03 0.294E+02 0.980E+02 0.235E+01 -.137E+00 0.269E+01 0.313E-04 -.147E-03 -.339E-04
0.764E+02 -.595E+02 -.104E+03 -.735E+02 0.594E+02 0.103E+03 -.302E+01 0.145E+00 0.874E+00 0.421E-03 -.195E-03 0.144E-03
0.543E+02 -.148E+03 -.607E+02 -.522E+02 0.147E+03 0.594E+02 -.213E+01 0.171E+01 0.133E+01 0.137E-03 -.116E-03 0.821E-04
0.824E+02 0.549E+02 -.177E+01 -.848E+02 -.567E+02 0.290E+00 0.229E+01 0.178E+01 0.142E+01 -.130E-03 -.477E-04 -.394E-04
0.116E+03 0.223E+02 -.193E+02 -.116E+03 -.252E+02 0.212E+02 0.391E-01 0.300E+01 -.188E+01 -.750E-04 -.869E-04 0.422E-05
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0.521E+02 0.989E+02 0.879E+02 -.541E+02 -.993E+02 -.896E+02 0.185E+01 0.436E+00 0.171E+01 0.101E-02 -.410E-03 0.258E-03
0.740E+02 0.112E+03 -.995E+02 -.755E+02 -.112E+03 0.102E+03 0.161E+01 0.251E+00 -.203E+01 0.461E-03 -.157E-03 -.842E-03
-.837E+02 -.528E+02 0.266E+03 0.119E+03 0.470E+02 -.278E+03 -.350E+02 0.581E+01 0.117E+02 -.155E-03 -.907E-04 -.267E-03
0.773E+02 -.616E+02 -.104E+03 -.845E+02 0.596E+02 0.121E+03 0.715E+01 0.201E+01 -.175E+02 -.664E-03 -.582E-05 -.610E-04
0.649E+02 -.114E+03 0.242E+03 -.309E+02 0.106E+03 -.241E+03 -.340E+02 0.862E+01 -.151E+01 -.574E-04 -.152E-03 -.795E-04
0.233E+03 -.228E+03 -.552E+02 -.217E+03 0.262E+03 0.476E+02 -.159E+02 -.337E+02 0.750E+01 -.118E-03 -.135E-03 0.141E-03
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0.954E+02 0.425E+02 -.203E+03 -.942E+02 -.581E+02 0.206E+03 -.130E+01 0.157E+02 -.346E+01 -.150E-03 -.367E-04 0.411E-03
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0.439E+02 0.273E+02 -.722E+02 -.455E+02 -.300E+02 0.765E+02 0.162E+01 0.266E+01 -.424E+01 -.493E-04 -.287E-05 0.218E-04
0.862E+01 -.741E+02 -.422E+02 -.745E+01 0.790E+02 0.440E+02 -.118E+01 -.485E+01 -.176E+01 -.423E-04 0.141E-05 0.180E-04
0.444E+02 -.504E+02 0.761E+02 -.504E+02 0.541E+02 -.799E+02 0.602E+01 -.376E+01 0.380E+01 -.741E-05 -.173E-04 -.270E-04
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0.495E+02 0.582E+02 0.412E+02 -.533E+02 -.598E+02 -.445E+02 0.385E+01 0.167E+01 0.330E+01 -.917E-05 -.290E-04 -.185E-04
0.718E+02 0.139E+02 0.470E+02 -.757E+02 -.134E+02 -.507E+02 0.388E+01 -.595E+00 0.368E+01 -.137E-04 0.620E-06 -.421E-05
0.569E+02 0.402E+02 -.477E+02 -.592E+02 -.419E+02 0.522E+02 0.230E+01 0.174E+01 -.452E+01 -.209E-04 0.725E-05 0.156E-04
0.341E+01 0.681E+02 0.275E+02 -.182E+00 -.721E+02 -.292E+02 -.321E+01 0.399E+01 0.174E+01 -.141E-04 0.787E-06 -.804E-05
0.651E+02 -.607E+02 0.928E+02 -.698E+02 0.648E+02 -.985E+02 0.467E+01 -.405E+01 0.566E+01 -.121E-04 -.158E-04 -.247E-04
0.113E+03 0.212E+01 -.443E+02 -.121E+03 -.420E+01 0.477E+02 0.742E+01 0.205E+01 -.330E+01 -.619E-04 -.271E-04 0.472E-04
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0.849E+01 -.626E+02 -.281E+02 -.853E+01 0.650E+02 0.299E+02 0.507E-01 -.242E+01 -.190E+01 -.725E-04 0.106E-03 0.507E-04
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0.261E+02 0.601E+02 -.208E+01 -.281E+02 -.621E+02 0.872E+00 0.193E+01 0.207E+01 0.122E+01 -.363E-04 -.124E-03 -.578E-05
-.169E+02 0.435E+02 -.318E+02 0.193E+02 -.448E+02 0.330E+02 -.246E+01 0.144E+01 -.123E+01 0.788E-04 -.122E-03 0.733E-04
0.859E+02 -.189E+02 -.259E+02 -.925E+02 0.211E+02 0.248E+02 0.669E+01 -.222E+01 0.116E+01 -.124E-03 0.252E-04 0.449E-04
-.179E+02 -.441E+02 -.784E+02 0.213E+02 0.484E+02 0.831E+02 -.330E+01 -.431E+01 -.471E+01 0.301E-04 0.519E-04 0.125E-03
-.508E+02 -.324E+02 0.601E+02 0.567E+02 0.340E+02 -.641E+02 -.581E+01 -.154E+01 0.389E+01 0.405E-03 0.811E-04 -.201E-03
0.253E+01 -.586E+02 -.595E+02 -.213E+01 0.621E+02 0.660E+02 -.360E+00 -.337E+01 -.634E+01 0.141E-03 0.196E-03 0.340E-03
-.207E+02 -.107E+02 -.855E+02 0.201E+02 0.109E+02 0.908E+02 0.700E+00 -.641E-01 -.521E+01 0.664E-05 -.251E-04 0.947E-06
-.947E+02 0.150E+02 -.740E+01 0.996E+02 -.166E+02 0.660E+01 -.496E+01 0.166E+01 0.811E+00 -.192E-04 -.415E-04 -.122E-04
-.386E+02 -.601E+02 0.787E+02 0.419E+02 0.667E+02 -.820E+02 -.332E+01 -.656E+01 0.334E+01 0.614E-04 -.213E-04 -.222E-04
0.122E+02 -.808E+01 -.830E+02 -.121E+02 0.746E+01 0.883E+02 -.255E-01 0.590E+00 -.535E+01 0.669E-04 -.403E-04 0.311E-04
0.411E+02 0.287E+02 0.167E+01 -.442E+02 -.328E+02 -.371E+01 0.285E+01 0.410E+01 0.214E+01 0.162E-03 -.781E-04 0.668E-04
0.434E+02 -.630E+02 -.816E+01 -.459E+02 0.675E+02 0.701E+01 0.248E+01 -.457E+01 0.116E+01 0.897E-04 -.339E-06 0.502E-04
0.113E+02 -.819E+02 0.140E+02 -.115E+02 0.868E+02 -.162E+02 0.181E+00 -.494E+01 0.210E+01 0.216E-04 -.240E-04 0.201E-04
0.407E+01 -.357E+02 -.733E+02 -.381E+01 0.363E+02 0.786E+02 -.249E+00 -.578E+00 -.532E+01 0.229E-04 -.172E-04 0.389E-04
0.622E+02 -.149E+02 -.305E+00 -.669E+02 0.126E+02 -.772E+00 0.478E+01 0.228E+01 0.106E+01 0.430E-04 -.103E-04 0.231E-04
-.326E+02 -.887E+02 0.876E+02 0.343E+02 0.949E+02 -.926E+02 -.176E+01 -.627E+01 0.509E+01 0.218E-04 -.259E-04 -.344E-04
-.367E+02 -.882E+02 -.729E+02 0.370E+02 0.938E+02 0.785E+02 -.299E+00 -.576E+01 -.579E+01 -.797E-05 -.143E-04 0.338E-04
-.465E+02 0.150E+02 0.515E+02 0.472E+02 -.151E+02 -.545E+02 -.698E+00 0.154E+00 0.298E+01 -.700E-04 -.138E-03 0.823E-04
-.713E+02 0.264E+02 -.192E+02 0.737E+02 -.273E+02 0.209E+02 -.242E+01 0.857E+00 -.171E+01 -.124E-03 -.691E-04 -.741E-04
0.368E+02 0.441E+02 0.248E-01 -.393E+02 -.454E+02 0.935E+00 0.261E+01 0.133E+01 -.968E+00 0.272E-03 0.621E-06 -.227E-04
0.639E+01 0.133E+01 0.525E+02 -.692E+01 0.448E+00 -.549E+02 0.550E+00 -.177E+01 0.249E+01 0.179E-03 -.173E-03 0.145E-03
0.366E+02 -.215E+01 -.281E+02 -.390E+02 0.416E+01 0.283E+02 0.235E+01 -.199E+01 -.236E+00 0.164E-03 -.936E-04 -.642E-04
0.176E+02 0.577E+02 -.249E+02 -.186E+02 -.606E+02 0.252E+02 0.108E+01 0.289E+01 -.379E+00 0.120E-03 0.504E-04 -.152E-03
-.281E+02 -.579E+02 -.546E+02 0.294E+02 0.648E+02 0.563E+02 -.128E+01 -.690E+01 -.159E+01 0.129E-04 -.304E-04 -.917E-04
-.760E+02 0.570E+02 -.450E+02 0.816E+02 -.611E+02 0.464E+02 -.566E+01 0.410E+01 -.148E+01 0.215E-05 -.198E-04 -.122E-03
-.699E+02 0.122E+02 0.653E+02 0.749E+02 -.108E+02 -.701E+02 -.510E+01 -.146E+01 0.482E+01 -.330E-03 -.338E-04 0.355E-03
-.342E+02 0.844E+02 -.318E+02 0.361E+02 -.901E+02 0.361E+02 -.187E+01 0.556E+01 -.422E+01 -.128E-03 0.429E-03 -.227E-03
-----------------------------------------------------------------------------------------------
0.348E+02 -.554E+02 -.332E+02 0.995E-13 0.341E-12 -.284E-13 -.348E+02 0.554E+02 0.333E+02 0.270E-02 -.732E-02 -.749E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.33234 10.55291 4.77851 0.035195 -0.012469 0.009883
7.88269 7.93694 4.06830 0.012523 -0.028012 -0.001778
3.98133 9.12876 3.31026 -0.016393 -0.001286 -0.019853
19.55714 12.78870 7.40001 0.004666 0.007585 0.031519
16.70766 11.61080 7.56502 -0.114151 0.043996 -0.043303
17.98209 15.51102 7.38475 0.025806 -0.021700 0.005447
7.94405 9.80122 4.15711 -0.089997 -0.047057 -0.059733
4.93001 10.71917 3.57322 -0.021726 0.106326 -0.028274
10.67590 10.80364 5.30274 -0.016294 0.111447 0.005040
13.30101 9.48271 5.23558 -0.117222 0.105394 -0.144063
11.11387 8.45073 7.16508 -0.048390 -0.111254 0.150986
18.36450 11.50626 6.73478 0.006606 0.000649 0.088830
19.42632 14.51319 6.71738 0.056073 0.061746 -0.004073
19.22008 8.43730 6.63934 -0.012480 -0.039953 -0.003992
17.25744 6.42112 5.56922 -0.103610 0.002341 0.018538
17.10366 7.31544 8.50075 0.110613 0.074089 0.013329
8.30541 10.41374 2.66450 0.042789 0.032404 0.020640
9.13144 10.23929 5.21718 -0.096203 -0.036566 0.018903
5.65421 11.24971 2.15618 0.038649 -0.075009 0.138449
3.86671 11.93340 4.00510 0.137537 -0.023197 -0.085400
18.14751 11.67668 5.10579 0.041948 -0.007210 -0.121175
18.95621 10.00474 7.05766 0.053008 -0.063202 0.001164
19.31860 14.27704 5.06288 -0.011031 0.037963 -0.053554
20.83945 15.36954 6.94643 -0.020032 0.187344 0.157298
11.69782 9.52938 5.91650 0.092268 -0.029956 -0.074640
10.23815 9.20109 8.45393 -0.084116 0.030668 -0.088071
13.82761 11.13048 5.21324 0.192540 -0.083961 0.005866
17.84252 7.40566 6.89991 0.046231 0.058759 0.040598
18.16049 7.70191 9.80578 -0.005641 -0.093652 -0.057356
18.29564 5.16137 5.00402 0.053106 0.073931 -0.104001
5.98471 9.98841 5.65977 -0.008343 -0.013071 0.025227
6.57730 11.56855 5.13592 -0.008982 0.017958 -0.004426
7.55764 10.86736 2.22341 -0.020841 -0.016684 -0.005065
7.72039 7.46974 5.05091 0.001344 0.015861 0.010375
8.83216 7.55095 3.66590 -0.005857 0.003333 0.008325
7.08046 7.60411 3.39106 0.007152 0.002259 0.010242
3.18772 9.26136 2.55981 -0.022605 -0.012304 -0.015954
3.51092 8.78510 4.24416 -0.015379 -0.011184 0.019937
4.64202 8.32261 2.95925 0.015761 -0.002225 -0.007247
5.09446 11.71111 1.51563 -0.074840 0.062378 -0.083283
3.01751 11.66785 4.38301 -0.120921 -0.025456 0.049051
11.17139 11.20840 3.96448 -0.024952 0.015088 -0.080811
10.64998 11.97507 6.23164 0.008308 -0.043826 -0.019846
14.08178 8.52042 6.05236 0.136183 -0.153094 0.126182
13.36617 9.04171 3.80457 -0.067241 -0.008826 0.064799
10.17236 7.45700 6.57208 0.000062 0.001386 0.013504
12.30617 7.76912 7.75333 -0.046574 0.047959 -0.040885
9.28845 9.53083 8.28213 0.058969 -0.050772 -0.001638
10.70642 9.82259 9.10914 0.056609 -0.001853 0.008314
14.66388 11.34152 4.67018 0.028463 0.092997 -0.096348
13.89206 11.59509 6.11524 0.035202 0.107015 0.129862
19.40422 12.81117 8.49301 0.101919 0.048364 0.013280
20.59225 12.44726 7.22204 -0.026330 0.010959 0.010838
18.55974 12.47823 4.72280 -0.012928 0.023720 0.027789
16.72467 11.49246 8.65847 0.057478 -0.033646 -0.048983
16.13050 10.78267 7.13087 -0.263684 -0.006099 0.094214
16.20046 12.55811 7.32264 -0.030131 -0.053326 0.017291
17.95748 16.52176 6.94858 0.018993 -0.006974 -0.024462
18.04867 15.62515 8.47836 0.010897 -0.009950 0.010083
17.01399 15.03552 7.16666 0.027662 -0.033073 -0.020432
19.52538 15.02983 4.48451 -0.011099 -0.043646 0.048444
20.84592 16.04963 7.64291 0.003147 -0.136613 -0.151638
19.55494 8.33695 5.18493 0.016988 -0.010996 0.009069
20.38962 8.01690 7.46333 -0.003697 -0.046208 -0.015286
16.00038 5.77948 6.06232 0.055091 0.040997 -0.008867
17.00827 7.27536 4.37331 0.015723 0.007063 0.020216
15.97842 8.28780 8.61018 -0.025852 0.013726 -0.019262
16.60497 5.92283 8.66990 0.001894 -0.048912 0.007016
18.35136 8.67745 10.01828 0.019215 0.007425 0.017943
18.97504 7.12332 10.00511 -0.047308 0.062185 -0.011078
19.02980 5.37265 4.33043 -0.043301 -0.005464 0.032523
18.56844 4.38872 5.60338 0.011534 -0.066628 0.063762
-----------------------------------------------------------------------------------
total drift: 0.012302 -0.049313 0.017449
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4425022957 eV
energy without entropy= -383.4929707052 energy(sigma->0) = -383.45932510
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.495 0.013 2.180
2 0.672 1.504 0.017 2.194
3 0.672 1.506 0.017 2.194
4 0.672 1.496 0.013 2.181
5 0.673 1.510 0.017 2.200
6 0.671 1.502 0.017 2.191
7 0.667 0.961 0.335 1.963
8 0.673 0.959 0.317 1.948
9 0.678 0.965 0.270 1.913
10 0.682 0.988 0.238 1.908
11 0.679 0.981 0.235 1.895
12 0.667 0.969 0.341 1.978
13 0.672 0.958 0.317 1.947
14 0.673 0.964 0.274 1.910
15 0.678 0.979 0.236 1.893
16 0.680 0.978 0.235 1.893
17 1.243 2.951 0.010 4.204
18 1.236 2.973 0.005 4.215
19 1.242 2.954 0.010 4.205
20 1.245 2.944 0.011 4.199
21 1.243 2.951 0.010 4.205
22 1.234 2.978 0.005 4.217
23 1.242 2.952 0.010 4.203
24 1.245 2.941 0.010 4.196
25 0.974 2.199 0.006 3.179
26 0.964 2.230 0.014 3.208
27 0.971 2.225 0.015 3.211
28 0.975 2.191 0.006 3.171
29 0.961 2.238 0.014 3.214
30 0.964 2.234 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.156 0.006 0.000 0.162
42 0.152 0.001 0.000 0.153
43 0.152 0.001 0.000 0.153
44 0.153 0.001 0.000 0.154
45 0.151 0.001 0.000 0.151
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.164
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.165
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.154 0.006 0.000 0.160
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.12 55.79 3.04 91.94
total amount of memory used by VASP MPI-rank0 563017. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7985. 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): 707.070
User time (sec): 631.909
System time (sec): 75.161
Elapsed time (sec): 707.743
Maximum memory used (kb): 1305076.
Average memory used (kb): N/A
Minor page faults: 378624
Major page faults: 0
Voluntary context switches: 12792