iterations/neb0_image02_iter36_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 05:39:20
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.205 0.529 0.309- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.257 0.399 0.262- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.655 0.638 0.502- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.508- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.605 0.775 0.503- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.259 0.492 0.269- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.158 0.537 0.229- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.351 0.542 0.345- 42 1.48 43 1.48 18 1.65 25 1.75
10 0.439 0.475 0.343- 45 1.48 44 1.49 27 1.72 25 1.74
11 0.366 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.456- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.652 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.88
14 0.646 0.421 0.452- 64 1.49 63 1.51 22 1.64 28 1.73
15 0.582 0.319 0.381- 65 1.49 66 1.50 30 1.71 28 1.74
16 0.576 0.364 0.573- 67 1.49 68 1.50 28 1.75 29 1.78
17 0.271 0.522 0.169- 33 0.98 7 1.65
18 0.300 0.512 0.338- 9 1.65 7 1.65
19 0.182 0.562 0.134- 40 0.97 8 1.67
20 0.123 0.598 0.258- 41 0.97 8 1.67
21 0.611 0.582 0.347- 54 0.98 12 1.66
22 0.637 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.68
24 0.700 0.767 0.472- 62 0.96 13 1.67
25 0.386 0.479 0.386- 10 1.74 9 1.75 11 1.76
26 0.335 0.461 0.554- 48 1.01 49 1.02 11 1.73
27 0.461 0.555 0.349- 51 1.01 50 1.02 10 1.72
28 0.601 0.368 0.469- 14 1.73 15 1.74 16 1.75
29 0.613 0.384 0.661- 70 0.98 69 0.99 16 1.78
30 0.615 0.256 0.341- 71 1.01 72 1.04 15 1.71
31 0.194 0.501 0.368- 1 1.10
32 0.214 0.580 0.333- 1 1.10
33 0.247 0.545 0.138- 17 0.98
34 0.252 0.374 0.327- 2 1.10
35 0.288 0.379 0.236- 2 1.10
36 0.230 0.382 0.217- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.274- 3 1.10
39 0.149 0.417 0.188- 3 1.10
40 0.164 0.586 0.092- 19 0.97
41 0.095 0.585 0.283- 20 0.97
42 0.367 0.562 0.256- 9 1.48
43 0.350 0.600 0.406- 9 1.48
44 0.463 0.423 0.396- 10 1.49
45 0.442 0.458 0.247- 10 1.48
46 0.334 0.375 0.428- 11 1.49
47 0.405 0.389 0.508- 11 1.49
48 0.304 0.477 0.542- 26 1.01
49 0.351 0.493 0.598- 26 1.02
50 0.485 0.570 0.305- 27 1.02
51 0.466 0.579 0.408- 27 1.01
52 0.652 0.639 0.575- 4 1.10
53 0.690 0.620 0.489- 4 1.10
54 0.625 0.623 0.323- 21 0.98
55 0.558 0.571 0.580- 5 1.10
56 0.538 0.541 0.476- 5 1.10
57 0.544 0.629 0.494- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.781 0.576- 6 1.10
60 0.573 0.751 0.488- 6 1.10
61 0.657 0.750 0.309- 23 0.97
62 0.700 0.801 0.517- 24 0.96
63 0.657 0.416 0.355- 14 1.51
64 0.686 0.401 0.507- 14 1.49
65 0.539 0.289 0.414- 15 1.49
66 0.573 0.363 0.301- 15 1.50
67 0.538 0.413 0.584- 16 1.49
68 0.560 0.294 0.588- 16 1.50
69 0.617 0.432 0.677- 29 0.99
70 0.638 0.356 0.677- 29 0.98
71 0.640 0.267 0.298- 30 1.01
72 0.624 0.218 0.382- 30 1.04
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)
0.205153820 0.529424510 0.309270740
0.256902200 0.398591410 0.262191410
0.126604830 0.457360850 0.211428470
0.655379160 0.637590530 0.502186540
0.559177320 0.579371720 0.507691190
0.605007470 0.774947100 0.503128660
0.258924910 0.491693830 0.268859500
0.158224940 0.537037890 0.228895300
0.350921590 0.541587820 0.344945750
0.439471430 0.475334250 0.343326360
0.365665190 0.424205610 0.469290730
0.615783170 0.573413370 0.456348310
0.652410020 0.724136770 0.457648000
0.646298220 0.421082030 0.452295290
0.581881610 0.319405210 0.380746810
0.575511230 0.364207260 0.573176650
0.271155480 0.522242590 0.169297280
0.299724290 0.511772940 0.338100910
0.182211740 0.562040860 0.134003730
0.123297300 0.597948160 0.258129310
0.611438480 0.582282720 0.346780120
0.636532540 0.499198520 0.479430060
0.648342510 0.712897980 0.347094600
0.699764050 0.766800970 0.471930630
0.385771360 0.478895730 0.386486510
0.335395020 0.460514450 0.554375070
0.461474960 0.554871500 0.349207770
0.601240390 0.368356450 0.468829470
0.612776520 0.384489490 0.661398310
0.614735700 0.256291480 0.340574090
0.193673210 0.500662690 0.367572440
0.213550540 0.580219110 0.332671640
0.246730780 0.544910770 0.138489140
0.251580420 0.374325890 0.326996970
0.288497930 0.378870380 0.235776470
0.230174520 0.382071560 0.217101320
0.100358540 0.464378180 0.160850340
0.110762410 0.439972540 0.273536890
0.148995850 0.417424300 0.187878630
0.163574450 0.586468430 0.091894510
0.094692330 0.585142960 0.283268230
0.367274280 0.561735920 0.256077300
0.349517840 0.599782920 0.405604830
0.463428570 0.423282730 0.395726060
0.441576930 0.457760870 0.247423660
0.334421430 0.375159300 0.428081890
0.405094160 0.389306960 0.507600890
0.304072680 0.477161870 0.541999450
0.350811200 0.492628790 0.597566550
0.485198570 0.570257800 0.304754690
0.466453870 0.578523540 0.407830220
0.651518620 0.638753700 0.575229590
0.689709020 0.620227030 0.489296710
0.625049980 0.623404230 0.323497700
0.558119200 0.570861910 0.580142460
0.538279970 0.541197170 0.475554720
0.543995510 0.628500700 0.494143700
0.604251680 0.825148800 0.472855690
0.606941570 0.780730200 0.576165560
0.572870710 0.750964530 0.488061690
0.656664210 0.750169580 0.308806630
0.700436330 0.800587650 0.517497400
0.657406470 0.415873250 0.354522480
0.685575830 0.400792300 0.507107220
0.539467750 0.289142960 0.413793180
0.573082210 0.362967590 0.301326120
0.538167730 0.412801000 0.583997690
0.559637790 0.294098980 0.588114820
0.616859790 0.432339370 0.677304150
0.637864390 0.355614970 0.676833520
0.639732550 0.267448830 0.297515310
0.624428630 0.217636520 0.382272210
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)
0.20515382 0.52942451 0.30927074
0.25690220 0.39859141 0.26219141
0.12660483 0.45736085 0.21142847
0.65537916 0.63759053 0.50218654
0.55917732 0.57937172 0.50769119
0.60500747 0.77494710 0.50312866
0.25892491 0.49169383 0.26885950
0.15822494 0.53703789 0.22889530
0.35092159 0.54158782 0.34494575
0.43947143 0.47533425 0.34332636
0.36566519 0.42420561 0.46929073
0.61578317 0.57341337 0.45634831
0.65241002 0.72413677 0.45764800
0.64629822 0.42108203 0.45229529
0.58188161 0.31940521 0.38074681
0.57551123 0.36420726 0.57317665
0.27115548 0.52224259 0.16929728
0.29972429 0.51177294 0.33810091
0.18221174 0.56204086 0.13400373
0.12329730 0.59794816 0.25812931
0.61143848 0.58228272 0.34678012
0.63653254 0.49919852 0.47943006
0.64834251 0.71289798 0.34709460
0.69976405 0.76680097 0.47193063
0.38577136 0.47889573 0.38648651
0.33539502 0.46051445 0.55437507
0.46147496 0.55487150 0.34920777
0.60124039 0.36835645 0.46882947
0.61277652 0.38448949 0.66139831
0.61473570 0.25629148 0.34057409
0.19367321 0.50066269 0.36757244
0.21355054 0.58021911 0.33267164
0.24673078 0.54491077 0.13848914
0.25158042 0.37432589 0.32699697
0.28849793 0.37887038 0.23577647
0.23017452 0.38207156 0.21710132
0.10035854 0.46437818 0.16085034
0.11076241 0.43997254 0.27353689
0.14899585 0.41742430 0.18787863
0.16357445 0.58646843 0.09189451
0.09469233 0.58514296 0.28326823
0.36727428 0.56173592 0.25607730
0.34951784 0.59978292 0.40560483
0.46342857 0.42328273 0.39572606
0.44157693 0.45776087 0.24742366
0.33442143 0.37515930 0.42808189
0.40509416 0.38930696 0.50760089
0.30407268 0.47716187 0.54199945
0.35081120 0.49262879 0.59756655
0.48519857 0.57025780 0.30475469
0.46645387 0.57852354 0.40783022
0.65151862 0.63875370 0.57522959
0.68970902 0.62022703 0.48929671
0.62504998 0.62340423 0.32349770
0.55811920 0.57086191 0.58014246
0.53827997 0.54119717 0.47555472
0.54399551 0.62850070 0.49414370
0.60425168 0.82514880 0.47285569
0.60694157 0.78073020 0.57616556
0.57287071 0.75096453 0.48806169
0.65666421 0.75016958 0.30880663
0.70043633 0.80058765 0.51749740
0.65740647 0.41587325 0.35452248
0.68557583 0.40079230 0.50710722
0.53946775 0.28914296 0.41379318
0.57308221 0.36296759 0.30132612
0.53816773 0.41280100 0.58399769
0.55963779 0.29409898 0.58811482
0.61685979 0.43233937 0.67730415
0.63786439 0.35561497 0.67683352
0.63973255 0.26744883 0.29751531
0.62442863 0.21763652 0.38227221
position of ions in cartesian coordinates (Angst):
6.15461460 10.58849020 4.63906110
7.70706600 7.97182820 3.93287115
3.79814490 9.14721700 3.17142705
19.66137480 12.75181060 7.53279810
16.77531960 11.58743440 7.61536785
18.15022410 15.49894200 7.54692990
7.76774730 9.83387660 4.03289250
4.74674820 10.74075780 3.43342950
10.52764770 10.83175640 5.17418625
13.18414290 9.50668500 5.14989540
10.96995570 8.48411220 7.03936095
18.47349510 11.46826740 6.84522465
19.57230060 14.48273540 6.86472000
19.38894660 8.42164060 6.78442935
17.45644830 6.38810420 5.71120215
17.26533690 7.28414520 8.59764975
8.13466440 10.44485180 2.53945920
8.99172870 10.23545880 5.07151365
5.46635220 11.24081720 2.01005595
3.69891900 11.95896320 3.87193965
18.34315440 11.64565440 5.20170180
19.09597620 9.98397040 7.19145090
19.45027530 14.25795960 5.20641900
20.99292150 15.33601940 7.07895945
11.57314080 9.57791460 5.79729765
10.06185060 9.21028900 8.31562605
13.84424880 11.09743000 5.23811655
18.03721170 7.36712900 7.03244205
18.38329560 7.68978980 9.92097465
18.44207100 5.12582960 5.10861135
5.81019630 10.01325380 5.51358660
6.40651620 11.60438220 4.99007460
7.40192340 10.89821540 2.07733710
7.54741260 7.48651780 4.90495455
8.65493790 7.57740760 3.53664705
6.90523560 7.64143120 3.25651980
3.01075620 9.28756360 2.41275510
3.32287230 8.79945080 4.10305335
4.46987550 8.34848600 2.81817945
4.90723350 11.72936860 1.37841765
2.84076990 11.70285920 4.24902345
11.01822840 11.23471840 3.84115950
10.48553520 11.99565840 6.08407245
13.90285710 8.46565460 5.93589090
13.24730790 9.15521740 3.71135490
10.03264290 7.50318600 6.42122835
12.15282480 7.78613920 7.61401335
9.12218040 9.54323740 8.12999175
10.52433600 9.85257580 8.96349825
14.55595710 11.40515600 4.57132035
13.99361610 11.57047080 6.11745330
19.54555860 12.77507400 8.62844385
20.69127060 12.40454060 7.33945065
18.75149940 12.46808460 4.85246550
16.74357600 11.41723820 8.70213690
16.14839910 10.82394340 7.13332080
16.31986530 12.57001400 7.41215550
18.12755040 16.50297600 7.09283535
18.20824710 15.61460400 8.64248340
17.18612130 15.01929060 7.32092535
19.69992630 15.00339160 4.63209945
21.01308990 16.01175300 7.76246100
19.72219410 8.31746500 5.31783720
20.56727490 8.01584600 7.60660830
16.18403250 5.78285920 6.20689770
17.19246630 7.25935180 4.51989180
16.14503190 8.25602000 8.75996535
16.78913370 5.88197960 8.82172230
18.50579370 8.64678740 10.15956225
19.13593170 7.11229940 10.15250280
19.19197650 5.34897660 4.46272965
18.73285890 4.35273040 5.73408315
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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 2386
Maximum index for augmentation-charges 1424 (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) : 0.1449544E+04 (-0.4420136E+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 = 13980.80580159
-Hartree energ DENC = -19496.95720518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84664685
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01612354
eigenvalues EBANDS = -1104.01686621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.54445278 eV
energy without entropy = 1449.52832924 energy(sigma->0) = 1449.53907826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224830E+04 (-0.1147217E+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 = 13980.80580159
-Hartree energ DENC = -19496.95720518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84664685
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05558546
eigenvalues EBANDS = -2328.88634101
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.71443990 eV
energy without entropy = 224.65885443 energy(sigma->0) = 224.69591141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5878810E+03 (-0.5847466E+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 = 13980.80580159
-Hartree energ DENC = -19496.95720518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84664685
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03291144
eigenvalues EBANDS = -2916.74462729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.16652041 eV
energy without entropy = -363.19943185 energy(sigma->0) = -363.17749089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7040248E+02 (-0.7017236E+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 = 13980.80580159
-Hartree energ DENC = -19496.95720518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84664685
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04069947
eigenvalues EBANDS = -2987.15489193
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.56899702 eV
energy without entropy = -433.60969648 energy(sigma->0) = -433.58256350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1573361E+01 (-0.1570843E+01)
number of electron 184.0000048 magnetization
augmentation part 8.3010164 magnetization
Broyden mixing:
rms(total) = 0.42710E+01 rms(broyden)= 0.42685E+01
rms(prec ) = 0.44315E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.80580159
-Hartree energ DENC = -19496.95720518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84664685
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04104304
eigenvalues EBANDS = -2988.72859620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.14235772 eV
energy without entropy = -435.18340075 energy(sigma->0) = -435.15603873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4619236E+02 (-0.1487468E+02)
number of electron 184.0000045 magnetization
augmentation part 6.4010890 magnetization
Broyden mixing:
rms(total) = 0.20856E+01 rms(broyden)= 0.20849E+01
rms(prec ) = 0.21241E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1498
1.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.80580159
-Hartree energ DENC = -19926.65569731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.22667930
PAW double counting = 10131.05061251 -9985.57568242
entropy T*S EENTRO = 0.05309616
eigenvalues EBANDS = -2533.09651458
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.94999915 eV
energy without entropy = -389.00309531 energy(sigma->0) = -388.96769787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3483359E+01 (-0.1343316E+01)
number of electron 184.0000047 magnetization
augmentation part 6.1109076 magnetization
Broyden mixing:
rms(total) = 0.10422E+01 rms(broyden)= 0.10419E+01
rms(prec ) = 0.10674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2847
1.2847 1.2847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.80580159
-Hartree energ DENC = -20069.28940869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.45499526
PAW double counting = 15033.64359881 -14888.89760846
entropy T*S EENTRO = 0.03389528
eigenvalues EBANDS = -2394.45961924
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.46663987 eV
energy without entropy = -385.50053515 energy(sigma->0) = -385.47793830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1467364E+01 (-0.2316639E+00)
number of electron 184.0000048 magnetization
augmentation part 6.2023902 magnetization
Broyden mixing:
rms(total) = 0.43491E+00 rms(broyden)= 0.43484E+00
rms(prec ) = 0.45394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
2.2624 1.0714 1.0714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.80580159
-Hartree energ DENC = -20142.50337640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.45781342
PAW double counting = 17252.06265024 -17107.53295479
entropy T*S EENTRO = 0.03964203
eigenvalues EBANDS = -2323.57055782
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.99927613 eV
energy without entropy = -384.03891816 energy(sigma->0) = -384.01249014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5449130E+00 (-0.1216135E+00)
number of electron 184.0000047 magnetization
augmentation part 6.1755711 magnetization
Broyden mixing:
rms(total) = 0.12444E+00 rms(broyden)= 0.12431E+00
rms(prec ) = 0.14310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3315
2.2803 1.1452 0.9502 0.9502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.80580159
-Hartree energ DENC = -20224.66559266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.62929129
PAW double counting = 18940.34508948 -18796.12146949
entropy T*S EENTRO = 0.02180046
eigenvalues EBANDS = -2244.71098936
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45436309 eV
energy without entropy = -383.47616354 energy(sigma->0) = -383.46162991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.9076240E-01 (-0.1502730E-01)
number of electron 184.0000048 magnetization
augmentation part 6.1679621 magnetization
Broyden mixing:
rms(total) = 0.87316E-01 rms(broyden)= 0.87262E-01
rms(prec ) = 0.10411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2976
2.2684 1.2422 0.9229 1.0273 1.0273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.80580159
-Hartree energ DENC = -20242.88108262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10402640
PAW double counting = 19006.29656486 -18862.04029106
entropy T*S EENTRO = 0.05140611
eigenvalues EBANDS = -2226.94173156
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36360069 eV
energy without entropy = -383.41500679 energy(sigma->0) = -383.38073606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1157949E-01 (-0.8362974E-02)
number of electron 184.0000048 magnetization
augmentation part 6.1653868 magnetization
Broyden mixing:
rms(total) = 0.11091E+00 rms(broyden)= 0.11063E+00
rms(prec ) = 0.12595E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1692
2.2360 1.4422 1.0223 1.0223 0.6462 0.6462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.80580159
-Hartree energ DENC = -20258.06263131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.40015255
PAW double counting = 19024.23143997 -18879.92489504
entropy T*S EENTRO = 0.05339636
eigenvalues EBANDS = -2212.09699091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35202120 eV
energy without entropy = -383.40541756 energy(sigma->0) = -383.36981999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2618099E-01 (-0.1531437E-01)
number of electron 184.0000048 magnetization
augmentation part 6.1619599 magnetization
Broyden mixing:
rms(total) = 0.64386E-01 rms(broyden)= 0.64060E-01
rms(prec ) = 0.78437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0899
2.2307 1.4942 0.9956 0.9956 0.7576 0.7576 0.3981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.80580159
-Hartree energ DENC = -20264.49623284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52836608
PAW double counting = 19017.53027224 -18873.20784001
entropy T*S EENTRO = 0.05066135
eigenvalues EBANDS = -2205.77857422
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32584021 eV
energy without entropy = -383.37650156 energy(sigma->0) = -383.34272733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.7675214E-02 (-0.1400656E-02)
number of electron 184.0000048 magnetization
augmentation part 6.1609150 magnetization
Broyden mixing:
rms(total) = 0.57757E-01 rms(broyden)= 0.57603E-01
rms(prec ) = 0.71333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1603
2.3519 2.3519 1.1026 1.1026 0.7711 0.7711 0.4155 0.4155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.80580159
-Hartree energ DENC = -20271.86627901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65436418
PAW double counting = 19016.79521133 -18872.45448691
entropy T*S EENTRO = 0.05138150
eigenvalues EBANDS = -2198.54586327
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31816500 eV
energy without entropy = -383.36954649 energy(sigma->0) = -383.33529216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.9778828E-02 (-0.8521330E-02)
number of electron 184.0000048 magnetization
augmentation part 6.1623764 magnetization
Broyden mixing:
rms(total) = 0.61295E-01 rms(broyden)= 0.61027E-01
rms(prec ) = 0.71692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1353
2.5330 2.5330 1.1099 1.1099 0.9310 0.7926 0.4875 0.3603 0.3603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.80580159
-Hartree energ DENC = -20291.38572314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95553587
PAW double counting = 18990.97858619 -18846.58155622
entropy T*S EENTRO = 0.05348504
eigenvalues EBANDS = -2179.37622110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30838617 eV
energy without entropy = -383.36187121 energy(sigma->0) = -383.32621452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7684147E-02 (-0.1202530E-02)
number of electron 184.0000048 magnetization
augmentation part 6.1591996 magnetization
Broyden mixing:
rms(total) = 0.18700E-01 rms(broyden)= 0.18483E-01
rms(prec ) = 0.27743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1662
3.0938 2.5219 0.9344 0.9344 1.0619 1.0619 0.9449 0.3820 0.3820 0.3445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.80580159
-Hartree energ DENC = -20301.22163322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11771716
PAW double counting = 18987.81557983 -18843.40562846
entropy T*S EENTRO = 0.04992309
eigenvalues EBANDS = -2169.70416760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30070202 eV
energy without entropy = -383.35062511 energy(sigma->0) = -383.31734305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5287096E-02 (-0.5802265E-03)
number of electron 184.0000048 magnetization
augmentation part 6.1583381 magnetization
Broyden mixing:
rms(total) = 0.31965E-01 rms(broyden)= 0.31924E-01
rms(prec ) = 0.37835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2290
3.5515 2.4883 1.3011 1.3011 1.0846 1.0846 0.9276 0.6007 0.4443 0.3678
0.3678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.80580159
-Hartree energ DENC = -20311.72728859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24168958
PAW double counting = 18970.28857945 -18825.86287862
entropy T*S EENTRO = 0.05099061
eigenvalues EBANDS = -2159.34458873
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30598912 eV
energy without entropy = -383.35697973 energy(sigma->0) = -383.32298599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1306280E-01 (-0.9533999E-03)
number of electron 184.0000048 magnetization
augmentation part 6.1562521 magnetization
Broyden mixing:
rms(total) = 0.30801E-01 rms(broyden)= 0.30609E-01
rms(prec ) = 0.34899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2428
3.8505 2.4636 1.8477 1.1254 1.1254 1.0181 1.0181 0.6562 0.6562 0.4027
0.4027 0.3474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.80580159
-Hartree energ DENC = -20322.76596195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32578305
PAW double counting = 18951.74407135 -18807.31255172
entropy T*S EENTRO = 0.05001422
eigenvalues EBANDS = -2148.40791405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31905192 eV
energy without entropy = -383.36906613 energy(sigma->0) = -383.33572332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6860579E-02 (-0.4386978E-03)
number of electron 184.0000048 magnetization
augmentation part 6.1561026 magnetization
Broyden mixing:
rms(total) = 0.15326E-01 rms(broyden)= 0.15314E-01
rms(prec ) = 0.17865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2639
4.1899 2.4644 2.1479 1.0603 1.0603 1.1267 1.1267 0.9065 0.5991 0.5991
0.3969 0.3969 0.3567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.80580159
-Hartree energ DENC = -20327.39257608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35441300
PAW double counting = 18946.78212170 -18802.35160580
entropy T*S EENTRO = 0.04970142
eigenvalues EBANDS = -2143.81547393
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32591250 eV
energy without entropy = -383.37561392 energy(sigma->0) = -383.34247964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6937817E-02 (-0.1267282E-03)
number of electron 184.0000048 magnetization
augmentation part 6.1560968 magnetization
Broyden mixing:
rms(total) = 0.15486E-01 rms(broyden)= 0.15481E-01
rms(prec ) = 0.17590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3380
5.0681 2.5250 2.5250 1.1250 1.1250 1.0953 0.9843 0.9843 0.7802 0.7802
0.5732 0.4051 0.4051 0.3562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.80580159
-Hartree energ DENC = -20330.44496458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36363248
PAW double counting = 18944.38903175 -18799.95795341
entropy T*S EENTRO = 0.04974757
eigenvalues EBANDS = -2140.77985130
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33285031 eV
energy without entropy = -383.38259788 energy(sigma->0) = -383.34943284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6466843E-02 (-0.4606260E-04)
number of electron 184.0000048 magnetization
augmentation part 6.1564277 magnetization
Broyden mixing:
rms(total) = 0.69537E-02 rms(broyden)= 0.69072E-02
rms(prec ) = 0.79509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3769
5.7101 2.6957 2.4032 1.2702 1.0452 1.0452 1.0900 1.0900 0.9778 0.9778
0.5951 0.5951 0.4017 0.4017 0.3549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.80580159
-Hartree energ DENC = -20333.24559497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36861145
PAW double counting = 18945.10328827 -18800.67042144
entropy T*S EENTRO = 0.04981583
eigenvalues EBANDS = -2137.99252347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33931716 eV
energy without entropy = -383.38913299 energy(sigma->0) = -383.35592243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5066995E-02 (-0.3976057E-04)
number of electron 184.0000048 magnetization
augmentation part 6.1566061 magnetization
Broyden mixing:
rms(total) = 0.31124E-02 rms(broyden)= 0.30965E-02
rms(prec ) = 0.39110E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4215
6.3222 2.7955 2.3935 1.4305 1.4305 1.0343 1.0343 1.0920 1.0461 1.0461
0.7251 0.6171 0.6171 0.4025 0.4025 0.3552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.80580159
-Hartree energ DENC = -20334.48935489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36604161
PAW double counting = 18946.23741901 -18801.80279164
entropy T*S EENTRO = 0.04984627
eigenvalues EBANDS = -2136.75305169
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34438415 eV
energy without entropy = -383.39423042 energy(sigma->0) = -383.36099957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4627422E-02 (-0.1904655E-04)
number of electron 184.0000048 magnetization
augmentation part 6.1563674 magnetization
Broyden mixing:
rms(total) = 0.20381E-02 rms(broyden)= 0.20325E-02
rms(prec ) = 0.26383E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
6.8484 3.1362 2.3706 1.4802 1.3969 1.3969 1.0385 1.0385 1.0847 1.0847
0.8573 0.8573 0.6097 0.6097 0.4023 0.4023 0.3551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.80580159
-Hartree energ DENC = -20335.28077969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36253629
PAW double counting = 18949.54225224 -18805.10747987
entropy T*S EENTRO = 0.04985979
eigenvalues EBANDS = -2135.96290753
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34901157 eV
energy without entropy = -383.39887137 energy(sigma->0) = -383.36563151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3310405E-02 (-0.1316785E-04)
number of electron 184.0000048 magnetization
augmentation part 6.1563211 magnetization
Broyden mixing:
rms(total) = 0.19669E-02 rms(broyden)= 0.19646E-02
rms(prec ) = 0.23731E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
7.4025 3.5297 2.3020 2.3020 1.5654 1.5654 1.0447 1.0447 1.0558 1.0558
1.0406 0.9272 0.8115 0.6086 0.6086 0.4023 0.4023 0.3552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.80580159
-Hartree energ DENC = -20335.74781848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35722208
PAW double counting = 18951.75991338 -18807.32509969
entropy T*S EENTRO = 0.04992067
eigenvalues EBANDS = -2135.49396712
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35232198 eV
energy without entropy = -383.40224265 energy(sigma->0) = -383.36896220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2856275E-02 (-0.1713358E-04)
number of electron 184.0000048 magnetization
augmentation part 6.1562943 magnetization
Broyden mixing:
rms(total) = 0.95343E-03 rms(broyden)= 0.94247E-03
rms(prec ) = 0.11469E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6036
7.8129 4.3089 2.5181 2.5181 1.4099 1.4099 1.0479 1.0479 1.2326 0.9960
0.9960 1.0131 1.0131 0.7653 0.6095 0.6095 0.4023 0.4023 0.3552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.80580159
-Hartree energ DENC = -20335.97524745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35116589
PAW double counting = 18952.47939274 -18808.04427007
entropy T*S EENTRO = 0.04986874
eigenvalues EBANDS = -2135.26359528
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35517825 eV
energy without entropy = -383.40504699 energy(sigma->0) = -383.37180117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7742242E-03 (-0.3323137E-05)
number of electron 184.0000048 magnetization
augmentation part 6.1562793 magnetization
Broyden mixing:
rms(total) = 0.11769E-02 rms(broyden)= 0.11735E-02
rms(prec ) = 0.13327E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6530
8.0986 4.6552 2.6035 2.6035 1.7016 1.7016 1.0491 1.0491 1.2259 1.2259
1.0615 1.0615 0.9533 0.8469 0.8469 0.6078 0.6078 0.4023 0.4023 0.3552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.80580159
-Hartree energ DENC = -20336.07218523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35033198
PAW double counting = 18953.14626849 -18808.71128951
entropy T*S EENTRO = 0.04990301
eigenvalues EBANDS = -2135.16648840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35595248 eV
energy without entropy = -383.40585549 energy(sigma->0) = -383.37258682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4898033E-03 (-0.1877973E-05)
number of electron 184.0000048 magnetization
augmentation part 6.1562277 magnetization
Broyden mixing:
rms(total) = 0.55380E-03 rms(broyden)= 0.55019E-03
rms(prec ) = 0.62394E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6637
8.2776 5.1636 2.6117 2.6117 1.9057 1.9057 1.0772 1.0772 1.1154 1.1107
1.1107 1.0025 1.0025 0.8959 0.8959 0.7982 0.6079 0.6079 0.4023 0.4023
0.3552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.80580159
-Hartree energ DENC = -20336.09541548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34945064
PAW double counting = 18952.30947485 -18807.87463929
entropy T*S EENTRO = 0.04986418
eigenvalues EBANDS = -2135.14268437
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35644228 eV
energy without entropy = -383.40630646 energy(sigma->0) = -383.37306368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1495541E-03 (-0.4222249E-06)
number of electron 184.0000048 magnetization
augmentation part 6.1562150 magnetization
Broyden mixing:
rms(total) = 0.36860E-03 rms(broyden)= 0.36805E-03
rms(prec ) = 0.42311E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6720
8.4200 5.3592 2.7301 2.5891 1.9089 1.9089 1.2575 1.2575 1.2946 1.0314
1.0314 1.0675 1.0675 0.8999 0.8999 0.8425 0.8425 0.6079 0.6079 0.4023
0.4023 0.3552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.80580159
-Hartree energ DENC = -20336.11956039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34951042
PAW double counting = 18952.17343209 -18807.73868506
entropy T*S EENTRO = 0.04986897
eigenvalues EBANDS = -2135.11866504
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35659184 eV
energy without entropy = -383.40646080 energy(sigma->0) = -383.37321483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9533017E-04 (-0.6160375E-06)
number of electron 184.0000048 magnetization
augmentation part 6.1562530 magnetization
Broyden mixing:
rms(total) = 0.30723E-03 rms(broyden)= 0.30645E-03
rms(prec ) = 0.34014E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6772
8.5433 5.6502 3.1062 2.6091 2.0574 1.4654 1.4654 1.1116 1.1116 1.3456
0.9968 0.9968 1.0082 1.0082 1.0535 1.0535 0.8081 0.8081 0.6079 0.6079
0.4023 0.4023 0.3552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.80580159
-Hartree energ DENC = -20336.13329960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34945744
PAW double counting = 18951.89473491 -18807.45993657
entropy T*S EENTRO = 0.04988350
eigenvalues EBANDS = -2135.10503403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35668717 eV
energy without entropy = -383.40657066 energy(sigma->0) = -383.37331500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6313490E-04 (-0.1735193E-06)
number of electron 184.0000048 magnetization
augmentation part 6.1562343 magnetization
Broyden mixing:
rms(total) = 0.47373E-03 rms(broyden)= 0.47311E-03
rms(prec ) = 0.52461E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7089
8.6433 5.9635 3.5586 2.5998 2.3520 1.6523 1.6523 1.4026 1.1059 1.1059
1.0158 1.0158 1.0313 1.0313 0.9840 0.9840 0.8642 0.8642 0.8117 0.6079
0.6079 0.4023 0.4023 0.3552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.80580159
-Hartree energ DENC = -20336.14588453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34962591
PAW double counting = 18951.71836488 -18807.28361074
entropy T*S EENTRO = 0.04986711
eigenvalues EBANDS = -2135.09262011
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35675030 eV
energy without entropy = -383.40661741 energy(sigma->0) = -383.37337267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4324658E-04 (-0.1916049E-06)
number of electron 184.0000048 magnetization
augmentation part 6.1562221 magnetization
Broyden mixing:
rms(total) = 0.18076E-03 rms(broyden)= 0.18004E-03
rms(prec ) = 0.20130E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7105
8.6240 6.2420 3.7241 2.5579 2.5579 1.7654 1.7654 1.0566 1.0566 1.0409
1.0409 1.0797 1.0797 1.1727 1.1012 1.1012 0.8524 0.8524 0.8579 0.8579
0.6079 0.6079 0.4023 0.4023 0.3552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.80580159
-Hartree energ DENC = -20336.15717191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34970210
PAW double counting = 18951.76016182 -18807.32541523
entropy T*S EENTRO = 0.04987082
eigenvalues EBANDS = -2135.08144835
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35679355 eV
energy without entropy = -383.40666437 energy(sigma->0) = -383.37341716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1695930E-04 (-0.6534434E-07)
number of electron 184.0000048 magnetization
augmentation part 6.1562287 magnetization
Broyden mixing:
rms(total) = 0.13711E-03 rms(broyden)= 0.13569E-03
rms(prec ) = 0.15091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7235
8.6838 6.3883 4.0019 2.5738 2.5738 1.9937 1.9937 1.0974 1.0974 1.2139
1.2139 1.0327 1.0327 1.1019 1.1019 0.8887 0.8887 0.9372 0.9372 0.8594
0.8237 0.4023 0.4023 0.3552 0.6079 0.6079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.80580159
-Hartree energ DENC = -20336.16224120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34969169
PAW double counting = 18951.85387910 -18807.41911273
entropy T*S EENTRO = 0.04987709
eigenvalues EBANDS = -2135.07641165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35681051 eV
energy without entropy = -383.40668760 energy(sigma->0) = -383.37343620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1098341E-04 (-0.4067993E-07)
number of electron 184.0000048 magnetization
augmentation part 6.1562365 magnetization
Broyden mixing:
rms(total) = 0.10922E-03 rms(broyden)= 0.10915E-03
rms(prec ) = 0.12139E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7474
8.7788 6.6563 4.3252 2.5343 2.5343 2.2316 2.2316 1.0474 1.0474 1.2598
1.2598 1.0431 1.0431 1.1649 1.1649 1.0193 1.0193 0.9180 0.9180 0.8835
0.8835 0.8403 0.4023 0.4023 0.3552 0.6079 0.6079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.80580159
-Hartree energ DENC = -20336.16601851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34968747
PAW double counting = 18951.86875906 -18807.43397521
entropy T*S EENTRO = 0.04987802
eigenvalues EBANDS = -2135.07265950
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35682149 eV
energy without entropy = -383.40669951 energy(sigma->0) = -383.37344750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7107465E-05 (-0.2200016E-07)
number of electron 184.0000048 magnetization
augmentation part 6.1562365 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13980.80580159
-Hartree energ DENC = -20336.16784478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34967696
PAW double counting = 18951.88113046 -18807.44634084
entropy T*S EENTRO = 0.04987738
eigenvalues EBANDS = -2135.07083496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35682860 eV
energy without entropy = -383.40670598 energy(sigma->0) = -383.37345439
--------------------------------------------------------------------------------------------------------
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 -57.5841 2 -57.3682 3 -57.9724 4 -57.6514 5 -57.6054
6 -58.0252 7 -93.0559 8 -93.5072 9 -93.0465 10 -92.7850
11 -92.7734 12 -93.2054 13 -93.5825 14 -93.1591 15 -92.7525
16 -92.9825 17 -79.3465 18 -79.7083 19 -80.4182 20 -80.2566
21 -79.5143 22 -79.8572 23 -80.4817 24 -80.2710 25 -71.9868
26 -72.2095 27 -72.2887 28 -71.9998 29 -72.2397 30 -72.2691
31 -41.7255 32 -41.6344 33 -43.4413 34 -41.1802 35 -41.1298
36 -41.2402 37 -41.7633 38 -41.7919 39 -41.7220 40 -44.6951
41 -44.6702 42 -39.8157 43 -39.8442 44 -39.7378 45 -39.8586
46 -39.6571 47 -39.8390 48 -42.9448 49 -42.8644 50 -42.8810
51 -43.0734 52 -41.7910 53 -41.6966 54 -43.5307 55 -41.4157
56 -41.3659 57 -41.4772 58 -41.7993 59 -41.8370 60 -41.7845
61 -44.7631 62 -44.8098 63 -39.8230 64 -39.8316 65 -39.7678
66 -39.6636 67 -39.9167 68 -39.9031 69 -43.2040 70 -43.4330
71 -43.0238 72 -42.8350
E-fermi : -5.2127 XC(G=0): -1.0372 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0395 2.00000
2 -24.9906 2.00000
3 -24.5031 2.00000
4 -24.4476 2.00000
5 -24.1745 2.00000
6 -24.0370 2.00000
7 -23.6705 2.00000
8 -23.5138 2.00000
9 -20.5684 2.00000
10 -20.5480 2.00000
11 -20.3806 2.00000
12 -20.3378 2.00000
13 -19.6784 2.00000
14 -19.5568 2.00000
15 -17.2969 2.00000
16 -17.2244 2.00000
17 -16.8205 2.00000
18 -16.6975 2.00000
19 -16.4300 2.00000
20 -16.2628 2.00000
21 -13.7291 2.00000
22 -13.5892 2.00000
23 -13.3864 2.00000
24 -13.2548 2.00000
25 -12.8291 2.00000
26 -12.7947 2.00000
27 -12.5550 2.00000
28 -12.5005 2.00000
29 -12.2876 2.00000
30 -12.1887 2.00000
31 -11.7451 2.00000
32 -11.6675 2.00000
33 -11.6615 2.00000
34 -11.3361 2.00000
35 -11.3035 2.00000
36 -11.2398 2.00000
37 -10.5686 2.00000
38 -10.5435 2.00000
39 -10.2343 2.00000
40 -10.1975 2.00000
41 -9.9992 2.00000
42 -9.9346 2.00000
43 -9.8570 2.00000
44 -9.7933 2.00000
45 -9.6810 2.00000
46 -9.6264 2.00000
47 -9.5505 2.00000
48 -9.5167 2.00000
49 -9.4724 2.00000
50 -9.3824 2.00000
51 -9.3176 2.00000
52 -9.1735 2.00000
53 -9.1364 2.00000
54 -9.0871 2.00000
55 -9.0571 2.00000
56 -8.9340 2.00000
57 -8.7913 2.00000
58 -8.7280 2.00000
59 -8.6591 2.00000
60 -8.6228 2.00000
61 -8.5036 2.00000
62 -8.4414 2.00000
63 -8.2544 2.00000
64 -8.1889 2.00000
65 -8.1287 2.00000
66 -8.0931 2.00000
67 -7.9567 2.00000
68 -7.9269 2.00000
69 -7.8261 2.00000
70 -7.8037 2.00000
71 -7.5829 2.00000
72 -7.4872 2.00000
73 -7.4378 2.00000
74 -7.3464 2.00000
75 -7.2123 2.00000
76 -7.1036 2.00000
77 -7.0431 2.00000
78 -6.9873 2.00000
79 -6.8729 2.00000
80 -6.8490 2.00000
81 -6.7745 2.00000
82 -6.7324 2.00000
83 -6.6921 2.00000
84 -6.5603 2.00000
85 -6.1231 2.00000
86 -6.0702 2.00000
87 -5.9531 2.00000
88 -5.9082 2.00001
89 -5.4243 2.06029
90 -5.4144 2.05198
91 -5.3725 1.97956
92 -5.3494 1.90815
93 -0.8239 -0.00000
94 -0.7708 -0.00000
95 -0.3816 -0.00000
96 -0.3417 -0.00000
97 -0.2020 -0.00000
98 -0.1055 -0.00000
99 -0.0611 -0.00000
100 -0.0451 -0.00000
101 0.1497 0.00000
102 0.2405 0.00000
103 0.2857 0.00000
104 0.3256 0.00000
105 0.3721 0.00000
106 0.4094 0.00000
107 0.4969 0.00000
108 0.5171 0.00000
109 0.5443 0.00000
110 0.6015 0.00000
111 0.6237 0.00000
112 0.6520 0.00000
113 0.6712 0.00000
114 0.6997 0.00000
115 0.7514 0.00000
116 0.7653 0.00000
117 0.8043 0.00000
118 0.8086 0.00000
119 0.8301 0.00000
120 0.8383 0.00000
121 0.9059 0.00000
122 0.9220 0.00000
123 0.9281 0.00000
124 1.0431 0.00000
125 1.0527 0.00000
126 1.0792 0.00000
127 1.0880 0.00000
128 1.1120 0.00000
129 1.1490 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.011 0.003
13.537 18.000 0.002 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.002 -4.316 0.002 -0.003 8.446 -0.003 0.005
0.003 0.004 0.002 -4.313 0.001 -0.003 8.440 -0.001
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.001 8.435
-0.004 -0.005 8.446 -0.003 0.005 -18.662 0.005 -0.010
-0.011 -0.014 -0.003 8.440 -0.001 0.005 -18.652 0.003
0.003 0.004 0.005 -0.001 8.435 -0.010 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.281 -3.089 0.092 0.202 -0.028 0.013 0.031 -0.005
-3.089 1.338 -0.069 -0.160 0.026 -0.007 -0.018 0.003
0.092 -0.069 1.594 -0.001 -0.005 0.138 -0.003 0.006
0.202 -0.160 -0.001 1.590 0.002 -0.003 0.131 -0.001
-0.028 0.026 -0.005 0.002 1.603 0.006 -0.001 0.125
0.013 -0.007 0.138 -0.003 0.006 0.012 -0.001 0.001
0.031 -0.018 -0.003 0.131 -0.001 -0.001 0.011 -0.000
-0.005 0.003 0.006 -0.001 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 5020.90621 3723.32232 5236.56468 603.74612 -432.26931 1348.55027
Hartree 7019.10826 5841.49284 7475.56372 511.10723 -366.66136 1316.09460
E(xc) -724.05268 -724.24341 -724.06855 0.30993 -0.30918 -0.07309
Local -14032.54061-11550.98868-14680.12149 -1108.36017 778.00756 -2668.33796
n-local -66.22359 -63.07446 -65.13946 -0.90339 0.10539 -2.88397
augment 11.05672 10.18081 10.09066 -0.27115 1.43746 0.09470
Kinetic 2748.79647 2741.43055 2722.98661 -6.34680 20.48766 5.95900
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.1864885 -9.1172891 -11.3610969 -0.7182267 0.7982247 -0.5964455
in kB -1.8133957 -1.6230571 -2.0224991 -0.1278585 0.1420997 -0.1061790
external PRESSURE = -1.8196506 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
-----------------------------------------------------------------------------------------------
0.931E+02 -.339E+02 -.106E+03 -.921E+02 0.326E+02 0.103E+03 -.815E+00 0.121E+01 0.339E+01 0.117E-03 -.215E-04 0.574E-04
0.540E+02 0.182E+03 0.248E+02 -.536E+02 -.178E+03 -.244E+02 -.391E+00 -.329E+01 -.334E+00 0.138E-03 0.410E-04 0.362E-04
0.151E+03 0.113E+03 0.241E+02 -.150E+03 -.110E+03 -.238E+02 -.167E+01 -.242E+01 -.286E+00 0.680E-04 0.231E-04 0.237E-04
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0.821E+02 -.543E+02 -.942E+02 -.791E+02 0.539E+02 0.933E+02 -.304E+01 0.390E+00 0.869E+00 -.319E-03 0.119E-03 -.227E-03
0.546E+02 -.147E+03 -.640E+02 -.523E+02 0.146E+03 0.628E+02 -.229E+01 0.163E+01 0.114E+01 -.846E-04 -.123E-03 0.152E-04
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0.113E+03 0.227E+02 -.207E+02 -.113E+03 -.255E+02 0.224E+02 0.119E+00 0.270E+01 -.155E+01 0.590E-04 -.941E-05 0.625E-04
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-.376E+02 -.871E+02 -.569E+02 0.357E+02 0.867E+02 0.595E+02 0.198E+01 0.608E+00 -.265E+01 -.775E-04 -.583E-04 -.264E-04
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0.546E+02 0.952E+02 0.847E+02 -.565E+02 -.957E+02 -.867E+02 0.142E+01 0.790E+00 0.165E+01 -.312E-03 0.846E-04 -.219E-03
0.808E+02 0.108E+03 -.104E+03 -.823E+02 -.109E+03 0.105E+03 0.231E+01 0.630E+00 -.253E+00 -.693E-03 -.893E-04 -.549E-03
-.882E+02 -.552E+02 0.262E+03 0.123E+03 0.491E+02 -.273E+03 -.349E+02 0.616E+01 0.107E+02 0.212E-03 -.604E-04 0.149E-03
0.673E+02 -.554E+02 -.982E+02 -.735E+02 0.518E+02 0.115E+03 0.611E+01 0.370E+01 -.165E+02 0.417E-03 -.191E-04 0.476E-04
0.607E+02 -.108E+03 0.245E+03 -.270E+02 0.983E+02 -.245E+03 -.338E+02 0.102E+02 -.413E+00 0.120E-03 -.997E-04 0.613E-04
0.228E+03 -.229E+03 -.562E+02 -.212E+03 0.262E+03 0.492E+02 -.162E+02 -.334E+02 0.703E+01 0.142E-03 -.507E-04 0.994E-04
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0.927E+02 0.447E+02 -.201E+03 -.915E+02 -.610E+02 0.205E+03 -.913E+00 0.165E+02 -.410E+01 0.128E-03 0.672E-04 -.214E-03
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-.355E+02 0.124E+03 0.758E+00 0.352E+02 -.125E+03 -.786E+00 0.290E+00 0.846E+00 0.238E+00 -.211E-03 0.114E-03 -.577E-03
-.634E+02 0.775E+02 -.201E+03 0.499E+02 -.825E+02 0.203E+03 0.110E+02 0.483E+01 -.321E+01 0.189E-03 0.180E-03 -.255E-03
-.662E+02 0.183E+03 0.102E+03 0.517E+02 -.185E+03 -.108E+03 0.149E+02 0.168E+01 0.706E+01 -.173E-04 0.105E-03 -.220E-04
0.428E+02 0.277E+02 -.720E+02 -.444E+02 -.304E+02 0.763E+02 0.162E+01 0.274E+01 -.422E+01 0.229E-04 0.686E-05 0.106E-04
0.707E+01 -.743E+02 -.417E+02 -.593E+01 0.791E+02 0.435E+02 -.122E+01 -.486E+01 -.172E+01 0.240E-04 -.169E-04 0.146E-04
0.430E+02 -.511E+02 0.776E+02 -.490E+02 0.548E+02 -.816E+02 0.595E+01 -.379E+01 0.401E+01 0.349E-04 -.136E-04 0.141E-04
0.258E+02 0.639E+02 -.492E+02 -.266E+02 -.663E+02 0.541E+02 0.739E+00 0.244E+01 -.477E+01 0.371E-04 0.133E-04 -.327E-06
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0.487E+02 0.579E+02 0.412E+02 -.526E+02 -.596E+02 -.445E+02 0.386E+01 0.167E+01 0.331E+01 0.340E-04 0.533E-05 0.913E-05
0.708E+02 0.137E+02 0.472E+02 -.746E+02 -.131E+02 -.508E+02 0.382E+01 -.631E+00 0.369E+01 0.162E-04 0.286E-05 0.293E-05
0.561E+02 0.402E+02 -.474E+02 -.584E+02 -.420E+02 0.519E+02 0.231E+01 0.175E+01 -.449E+01 0.160E-04 0.880E-05 0.109E-04
0.232E+01 0.678E+02 0.274E+02 0.880E+00 -.717E+02 -.291E+02 -.324E+01 0.393E+01 0.174E+01 0.169E-04 0.995E-05 0.498E-05
0.635E+02 -.622E+02 0.911E+02 -.679E+02 0.662E+02 -.963E+02 0.451E+01 -.414E+01 0.540E+01 0.105E-04 -.820E-05 -.791E-05
0.112E+03 0.983E+00 -.439E+02 -.120E+03 -.286E+01 0.470E+02 0.732E+01 0.192E+01 -.322E+01 0.345E-04 -.264E-05 0.132E-04
-.130E+02 -.351E+02 0.483E+02 0.142E+02 0.361E+02 -.515E+02 -.105E+01 -.896E+00 0.292E+01 0.938E-04 -.196E-04 0.780E-04
0.730E+01 -.627E+02 -.273E+02 -.741E+01 0.654E+02 0.294E+02 0.764E-01 -.251E+01 -.194E+01 0.806E-04 -.531E-04 -.274E-04
-.157E+02 0.414E+02 -.834E+01 0.173E+02 -.436E+02 0.100E+02 -.151E+01 0.216E+01 -.162E+01 -.894E-04 0.146E-03 -.670E-04
-.794E+01 0.231E+02 0.558E+02 0.804E+01 -.239E+02 -.590E+02 -.132E+00 0.759E+00 0.305E+01 0.152E-05 0.118E-03 0.126E-03
0.249E+02 0.597E+02 -.103E+01 -.268E+02 -.618E+02 -.253E+00 0.193E+01 0.204E+01 0.127E+01 0.420E-04 0.496E-04 -.687E-05
-.179E+02 0.436E+02 -.309E+02 0.204E+02 -.451E+02 0.321E+02 -.247E+01 0.150E+01 -.120E+01 -.242E-04 0.677E-04 -.739E-04
0.854E+02 -.192E+02 -.245E+02 -.924E+02 0.215E+02 0.232E+02 0.678E+01 -.230E+01 0.127E+01 0.607E-04 -.155E-06 -.207E-04
-.176E+02 -.451E+02 -.771E+02 0.207E+02 0.493E+02 0.816E+02 -.317E+01 -.435E+01 -.455E+01 0.897E-07 -.652E-05 -.664E-04
-.448E+02 -.386E+02 0.660E+02 0.495E+02 0.406E+02 -.706E+02 -.488E+01 -.219E+01 0.465E+01 -.341E-03 -.123E-03 0.243E-03
-.299E+01 -.566E+02 -.590E+02 0.399E+01 0.602E+02 0.658E+02 -.104E+01 -.353E+01 -.639E+01 -.126E-03 -.198E-03 -.374E-03
-.207E+02 -.101E+02 -.856E+02 0.202E+02 0.102E+02 0.909E+02 0.515E+00 -.651E-01 -.526E+01 -.205E-04 0.306E-04 -.208E-04
-.936E+02 0.151E+02 -.702E+01 0.985E+02 -.169E+02 0.613E+01 -.494E+01 0.168E+01 0.876E+00 -.275E-04 0.224E-04 -.204E-04
-.382E+02 -.602E+02 0.757E+02 0.414E+02 0.668E+02 -.786E+02 -.325E+01 -.663E+01 0.303E+01 -.258E-04 0.187E-04 -.260E-04
0.165E+02 -.485E+01 -.808E+02 -.166E+02 0.399E+01 0.860E+02 0.218E+00 0.844E+00 -.531E+01 -.708E-04 0.535E-04 -.391E-04
0.440E+02 0.266E+02 0.614E+01 -.472E+02 -.305E+02 -.850E+01 0.310E+01 0.378E+01 0.237E+01 -.128E-03 0.403E-04 -.906E-04
0.425E+02 -.633E+02 -.851E+01 -.447E+02 0.680E+02 0.754E+01 0.224E+01 -.473E+01 0.968E+00 -.727E-04 -.120E-04 -.453E-04
0.114E+02 -.814E+02 0.145E+02 -.115E+02 0.862E+02 -.166E+02 0.168E+00 -.488E+01 0.220E+01 -.188E-04 -.434E-04 0.935E-05
0.453E+01 -.352E+02 -.732E+02 -.429E+01 0.357E+02 0.784E+02 -.206E+00 -.577E+00 -.530E+01 -.214E-04 -.205E-04 0.122E-04
0.624E+02 -.142E+02 -.524E+00 -.672E+02 0.119E+02 -.568E+00 0.475E+01 0.230E+01 0.110E+01 -.223E-04 -.290E-04 -.139E-05
-.359E+02 -.876E+02 0.869E+02 0.379E+02 0.937E+02 -.918E+02 -.210E+01 -.615E+01 0.501E+01 -.134E-04 -.232E-04 -.228E-04
-.378E+02 -.892E+02 -.732E+02 0.382E+02 0.955E+02 0.795E+02 -.428E+00 -.606E+01 -.601E+01 -.179E-04 -.313E-04 0.156E-05
-.456E+02 0.147E+02 0.511E+02 0.462E+02 -.149E+02 -.539E+02 -.670E+00 0.155E+00 0.293E+01 0.130E-04 0.402E-04 -.475E-04
-.707E+02 0.255E+02 -.191E+02 0.731E+02 -.263E+02 0.208E+02 -.243E+01 0.830E+00 -.171E+01 0.762E-04 0.201E-04 -.775E-04
0.383E+02 0.423E+02 -.414E+00 -.409E+02 -.436E+02 0.140E+01 0.265E+01 0.125E+01 -.951E+00 -.954E-04 0.153E-04 -.297E-04
0.770E+01 0.388E+00 0.515E+02 -.822E+01 0.132E+01 -.538E+02 0.572E+00 -.176E+01 0.243E+01 -.667E-04 0.590E-04 -.356E-04
0.383E+02 -.256E+01 -.279E+02 -.406E+02 0.456E+01 0.282E+02 0.234E+01 -.199E+01 -.365E+00 -.171E-03 0.713E-04 -.922E-04
0.179E+02 0.565E+02 -.254E+02 -.189E+02 -.592E+02 0.259E+02 0.997E+00 0.286E+01 -.498E+00 -.107E-03 -.807E-04 -.695E-04
-.228E+02 -.600E+02 -.563E+02 0.240E+02 0.684E+02 0.585E+02 -.853E+00 -.747E+01 -.190E+01 0.424E-04 0.413E-03 0.816E-04
-.755E+02 0.599E+02 -.480E+02 0.833E+02 -.659E+02 0.505E+02 -.626E+01 0.492E+01 -.200E+01 0.318E-03 -.223E-03 0.771E-04
-.706E+02 0.113E+02 0.640E+02 0.760E+02 -.967E+01 -.688E+02 -.528E+01 -.156E+01 0.471E+01 0.545E-04 0.360E-04 -.548E-04
-.338E+02 0.822E+02 -.318E+02 0.354E+02 -.867E+02 0.354E+02 -.182E+01 0.510E+01 -.402E+01 0.126E-04 -.494E-04 0.318E-04
-----------------------------------------------------------------------------------------------
0.390E+02 -.629E+02 -.381E+02 -.405E-12 0.426E-13 -.853E-13 -.391E+02 0.628E+02 0.381E+02 -.583E-03 0.254E-02 -.373E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15461 10.58849 4.63906 0.124714 -0.079706 0.015141
7.70707 7.97183 3.93287 -0.008802 -0.111523 0.019515
3.79814 9.14722 3.17143 0.004414 0.027355 0.004922
19.66137 12.75181 7.53280 0.057093 0.064621 0.039099
16.77532 11.58743 7.61537 -0.038064 0.001514 -0.060124
18.15022 15.49894 7.54693 -0.023585 -0.030253 -0.052465
7.76775 9.83388 4.03289 0.126654 -0.096875 -0.205333
4.74675 10.74076 3.43343 0.060816 -0.068191 0.065224
10.52765 10.83176 5.17419 -0.110752 -0.278256 -0.038784
13.18414 9.50669 5.14990 0.042767 0.142115 0.177173
10.96996 8.48411 7.03936 -0.160066 -0.045579 -0.120130
18.47350 11.46827 6.84522 0.042920 0.137013 -0.056407
19.57230 14.48274 6.86472 0.050962 0.164266 -0.038173
19.38895 8.42164 6.78443 0.231958 -0.055294 -0.274734
17.45645 6.38810 5.71120 -0.532899 0.252711 -0.377112
17.26534 7.28415 8.59765 0.818891 0.065938 1.122255
8.13466 10.44485 2.53946 0.116354 0.037482 0.031819
8.99173 10.23546 5.07151 -0.104404 0.075908 0.039181
5.46635 11.24082 2.01006 -0.122522 0.217649 -0.216767
3.69892 11.95896 3.87194 -0.178678 0.011877 0.032896
18.34315 11.64565 5.20170 0.026062 0.019699 0.056459
19.09598 9.98397 7.19145 -0.100381 0.003112 0.040719
19.45028 14.25796 5.20642 0.006257 0.126018 -0.045812
20.99292 15.33602 7.07896 -0.044828 -0.360239 -0.284968
11.57314 9.57791 5.79730 -0.100209 -0.104527 0.101509
10.06185 9.21029 8.31563 0.328220 0.170274 0.194256
13.84425 11.09743 5.23812 0.304635 0.134867 -0.456081
18.03721 7.36713 7.03244 -0.022863 0.100577 0.209089
18.38330 7.68979 9.92097 -2.547861 -0.077748 -1.619014
18.44207 5.12583 5.10861 0.372593 -0.817734 0.502910
5.81020 10.01325 5.51359 -0.025773 0.042248 0.096944
6.40652 11.60438 4.99007 -0.075967 0.017810 0.039016
7.40192 10.89822 2.07734 -0.072558 -0.031696 0.035123
7.54741 7.48652 4.90495 -0.041987 0.037456 0.106359
8.65494 7.57741 3.53665 0.019633 0.059436 -0.051797
6.90524 7.64143 3.25652 -0.024572 -0.011623 -0.043262
3.01076 9.28756 2.41276 0.018687 -0.044385 0.037670
3.32287 8.79945 4.10305 0.002060 -0.011127 -0.042091
4.46988 8.34849 2.81818 -0.046005 0.027146 0.016352
4.90723 11.72937 1.37842 0.127577 -0.111560 0.126802
2.84077 11.70286 4.24902 0.108247 0.041576 -0.057351
11.01823 11.23472 3.84116 0.089605 0.075315 -0.205312
10.48554 11.99566 6.08407 -0.029529 0.178219 0.165301
13.90286 8.46565 5.93589 0.062992 -0.104500 0.054582
13.24731 9.15522 3.71135 -0.034295 -0.049774 -0.190397
10.03264 7.50319 6.42123 0.007271 -0.029632 -0.012173
12.15282 7.78614 7.61401 0.011346 0.050935 0.040170
9.12218 9.54324 8.12999 -0.183658 -0.001771 -0.089313
10.52434 9.85258 8.96350 -0.044089 -0.136306 -0.092805
14.55596 11.40516 4.57132 -0.157883 -0.139783 0.021288
13.99362 11.57047 6.11745 -0.042363 0.082950 0.385402
19.54556 12.77507 8.62844 0.011770 0.025859 0.063802
20.69127 12.40454 7.33945 0.003126 -0.059384 -0.019394
18.75150 12.46808 4.85247 -0.059427 -0.067505 0.075757
16.74358 11.41724 8.70214 0.102613 -0.022230 -0.040838
16.14840 10.82394 7.13332 -0.127851 -0.040532 0.021907
16.31987 12.57001 7.41216 0.019615 -0.016276 -0.005365
18.12755 16.50298 7.09284 0.017535 -0.019325 0.046611
18.20825 15.61460 8.64248 0.032566 0.004230 -0.072608
17.18612 15.01929 7.32093 -0.016847 -0.014756 0.006863
19.69993 15.00339 4.63210 -0.038053 -0.113384 0.106721
21.01309 16.01175 7.76246 0.002279 0.280974 0.287195
19.72219 8.31746 5.31784 -0.001081 0.012538 0.193536
20.56727 8.01585 7.60661 -0.036357 -0.007487 -0.033913
16.18403 5.78286 6.20690 0.037466 -0.019623 0.035829
17.19247 7.25935 4.51989 0.053562 -0.055134 0.112799
16.14503 8.25602 8.75997 0.005453 0.000308 -0.093545
16.78913 5.88198 8.82172 0.012252 0.113737 -0.077496
18.50579 8.64679 10.15956 0.267644 0.908944 0.333028
19.13593 7.11230 10.15250 1.530223 -1.014317 0.471120
19.19198 5.34898 4.46273 0.103548 0.029155 -0.105520
18.73286 4.35273 5.73408 -0.208172 0.506205 -0.453262
-----------------------------------------------------------------------------------
total drift: -0.049029 -0.035879 0.012251
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3568285975 eV
energy without entropy= -383.4067059771 energy(sigma->0) = -383.37345439
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.673 1.507 0.017 2.196
3 0.671 1.503 0.017 2.191
4 0.672 1.496 0.013 2.181
5 0.672 1.505 0.017 2.194
6 0.671 1.502 0.017 2.190
7 0.666 0.959 0.333 1.958
8 0.673 0.961 0.321 1.955
9 0.679 0.968 0.269 1.916
10 0.680 0.992 0.243 1.914
11 0.679 0.980 0.234 1.893
12 0.665 0.960 0.335 1.961
13 0.672 0.956 0.315 1.943
14 0.673 0.964 0.276 1.913
15 0.679 0.989 0.244 1.913
16 0.678 0.961 0.223 1.861
17 1.243 2.952 0.010 4.205
18 1.235 2.972 0.005 4.211
19 1.242 2.951 0.010 4.203
20 1.245 2.943 0.010 4.199
21 1.243 2.947 0.010 4.200
22 1.235 2.979 0.005 4.218
23 1.242 2.950 0.010 4.201
24 1.245 2.948 0.011 4.203
25 0.974 2.196 0.006 3.176
26 0.965 2.230 0.014 3.210
27 0.965 2.237 0.014 3.216
28 0.975 2.206 0.006 3.186
29 0.960 2.257 0.015 3.232
30 0.966 2.229 0.014 3.209
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 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 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
41 0.154 0.006 0.000 0.160
42 0.153 0.001 0.000 0.154
43 0.154 0.001 0.000 0.155
44 0.152 0.001 0.000 0.153
45 0.153 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.162 0.004 0.000 0.166
49 0.160 0.004 0.000 0.164
50 0.159 0.004 0.000 0.163
51 0.163 0.004 0.000 0.168
52 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.164
61 0.153 0.006 0.000 0.159
62 0.157 0.006 0.000 0.164
63 0.151 0.001 0.000 0.151
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 0.151
67 0.151 0.001 0.000 0.152
68 0.151 0.001 0.000 0.151
69 0.167 0.004 0.000 0.172
70 0.172 0.005 0.000 0.177
71 0.162 0.004 0.000 0.166
72 0.157 0.004 0.000 0.161
--------------------------------------------------
tot 33.12 55.80 3.03 91.96
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 691.984
User time (sec): 621.001
System time (sec): 70.983
Elapsed time (sec): 694.198
Maximum memory used (kb): 1307420.
Average memory used (kb): N/A
Minor page faults: 388858
Major page faults: 0
Voluntary context switches: 13132