iterations/neb0_image01_iter42_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 07:00:01
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 0.203 0.530 0.304- 31 1.10 32 1.11 8 1.85 7 1.88
2 0.254 0.398 0.257- 34 1.10 36 1.10 35 1.10 7 1.86
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.638 0.507- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.561 0.579 0.510- 56 1.10 57 1.10 55 1.10 12 1.88
6 0.608 0.775 0.506- 60 1.10 58 1.10 59 1.11 13 1.88
7 0.256 0.491 0.263- 17 1.65 18 1.66 2 1.86 1 1.88
8 0.156 0.537 0.224- 20 1.66 19 1.67 1 1.85 3 1.87
9 0.348 0.542 0.340- 42 1.47 43 1.47 18 1.65 25 1.75
10 0.438 0.476 0.342- 44 1.48 45 1.48 27 1.72 25 1.74
11 0.363 0.424 0.464- 46 1.49 47 1.49 26 1.73 25 1.76
12 0.618 0.573 0.461- 22 1.66 21 1.66 5 1.88 4 1.88
13 0.655 0.724 0.461- 24 1.66 23 1.68 4 1.86 6 1.88
14 0.649 0.421 0.457- 64 1.50 63 1.50 22 1.65 28 1.74
15 0.583 0.320 0.386- 65 1.48 66 1.49 30 1.73 28 1.76
16 0.578 0.364 0.580- 67 1.50 68 1.50 29 1.73 28 1.75
17 0.268 0.522 0.164- 33 0.99 7 1.65
18 0.298 0.510 0.332- 9 1.65 7 1.66
19 0.180 0.562 0.129- 40 0.97 8 1.67
20 0.122 0.598 0.255- 41 0.98 8 1.66
21 0.617 0.581 0.351- 54 0.98 12 1.66
22 0.640 0.499 0.486- 14 1.65 12 1.66
23 0.655 0.711 0.350- 61 0.97 13 1.68
24 0.702 0.768 0.476- 62 0.96 13 1.66
25 0.383 0.480 0.383- 10 1.74 9 1.75 11 1.76
26 0.332 0.461 0.549- 48 1.01 49 1.03 11 1.73
27 0.460 0.555 0.349- 51 1.00 50 1.03 10 1.72
28 0.603 0.369 0.474- 14 1.74 16 1.75 15 1.76
29 0.613 0.383 0.668- 70 1.02 69 1.03 16 1.73
30 0.618 0.257 0.347- 71 1.01 72 1.03 15 1.73
31 0.191 0.501 0.363- 1 1.10
32 0.211 0.581 0.327- 1 1.11
33 0.244 0.546 0.133- 17 0.99
34 0.249 0.374 0.322- 2 1.10
35 0.286 0.378 0.231- 2 1.10
36 0.227 0.382 0.213- 2 1.10
37 0.098 0.466 0.157- 3 1.10
38 0.108 0.441 0.269- 3 1.10
39 0.146 0.418 0.184- 3 1.10
40 0.161 0.587 0.088- 19 0.97
41 0.092 0.585 0.279- 20 0.98
42 0.365 0.562 0.252- 9 1.47
43 0.346 0.599 0.400- 9 1.47
44 0.461 0.423 0.392- 10 1.48
45 0.439 0.459 0.245- 10 1.48
46 0.332 0.375 0.423- 11 1.49
47 0.402 0.389 0.503- 11 1.49
48 0.301 0.477 0.537- 26 1.01
49 0.348 0.493 0.593- 26 1.03
50 0.483 0.571 0.302- 27 1.03
51 0.467 0.579 0.406- 27 1.00
52 0.654 0.639 0.580- 4 1.10
53 0.692 0.621 0.493- 4 1.10
54 0.628 0.623 0.327- 21 0.98
55 0.559 0.570 0.583- 5 1.10
56 0.539 0.541 0.479- 5 1.10
57 0.546 0.628 0.498- 5 1.10
58 0.607 0.825 0.477- 6 1.10
59 0.610 0.780 0.580- 6 1.11
60 0.575 0.751 0.493- 6 1.10
61 0.660 0.750 0.312- 23 0.97
62 0.703 0.801 0.524- 24 0.96
63 0.660 0.416 0.360- 14 1.50
64 0.688 0.399 0.513- 14 1.50
65 0.541 0.289 0.418- 15 1.48
66 0.575 0.362 0.305- 15 1.49
67 0.540 0.411 0.587- 16 1.50
68 0.562 0.293 0.591- 16 1.50
69 0.620 0.432 0.680- 29 1.03
70 0.641 0.355 0.681- 29 1.02
71 0.642 0.267 0.301- 30 1.01
72 0.627 0.217 0.386- 30 1.03
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)
0.202697220 0.529815350 0.304391890
0.254158310 0.398208390 0.257497580
0.123895710 0.458162770 0.207011990
0.657678850 0.638165110 0.506895950
0.560725180 0.578514930 0.510238780
0.607596630 0.774737690 0.506216780
0.256104270 0.491253770 0.263214710
0.156066830 0.537137850 0.223858960
0.348350600 0.541615350 0.339538760
0.437665200 0.476318680 0.341505420
0.362815110 0.424193660 0.464073750
0.618322180 0.573359570 0.460784680
0.655386300 0.724219840 0.460954450
0.649112690 0.420940460 0.457482300
0.583347770 0.319961350 0.385698470
0.578365570 0.363523610 0.579719340
0.267965990 0.521693910 0.163614880
0.297629880 0.510237020 0.331588510
0.180101560 0.562031560 0.128908220
0.121534110 0.597501100 0.255309270
0.616639040 0.580831930 0.350576820
0.639897460 0.499480340 0.486039880
0.655265980 0.711489090 0.350160350
0.701733060 0.768333990 0.476478390
0.383471290 0.479641790 0.382708460
0.332421610 0.460612630 0.549253290
0.460042420 0.555436930 0.348989500
0.603250630 0.369112270 0.474205290
0.613029430 0.382901450 0.668173610
0.617738530 0.257170220 0.346858120
0.190839470 0.501160110 0.362521850
0.211179210 0.580757450 0.327370380
0.243677020 0.545884870 0.133148200
0.248881150 0.374141090 0.322320540
0.285695620 0.378194180 0.231410370
0.227282980 0.381888680 0.212927070
0.097541680 0.465540510 0.156779200
0.108070010 0.441463550 0.269471500
0.145786760 0.417643220 0.183663760
0.161274240 0.587123570 0.087832710
0.092241470 0.584621740 0.278956220
0.364800540 0.562269970 0.251573730
0.346489300 0.599391020 0.400173590
0.460642110 0.422894530 0.391912040
0.439054250 0.459232020 0.245219190
0.331540770 0.375493400 0.422831470
0.402271950 0.389387050 0.502572330
0.301065850 0.477184180 0.537430040
0.347751470 0.492929720 0.592538290
0.482659000 0.571279010 0.301786480
0.466519690 0.578975680 0.406328070
0.654395620 0.639247150 0.580061840
0.692014170 0.620925860 0.493468560
0.628227030 0.623024630 0.327294650
0.559414100 0.570008710 0.582780200
0.538718100 0.541379100 0.478842260
0.545622690 0.627781670 0.497888860
0.606592490 0.825351270 0.477017610
0.609988040 0.780133790 0.579528140
0.575189890 0.750951420 0.492592360
0.660363670 0.750368510 0.312427250
0.702868200 0.801150740 0.523538840
0.660169120 0.415663500 0.360146670
0.688348010 0.399431790 0.512525100
0.541412350 0.288875210 0.417812700
0.575241300 0.362273110 0.305470470
0.540014930 0.411355080 0.587322370
0.562414800 0.292839970 0.591018240
0.619586870 0.432473150 0.680226380
0.640631710 0.355180210 0.681290500
0.641584130 0.267465560 0.301461390
0.626606680 0.217364800 0.386378400
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)
0.20269722 0.52981535 0.30439189
0.25415831 0.39820839 0.25749758
0.12389571 0.45816277 0.20701199
0.65767885 0.63816511 0.50689595
0.56072518 0.57851493 0.51023878
0.60759663 0.77473769 0.50621678
0.25610427 0.49125377 0.26321471
0.15606683 0.53713785 0.22385896
0.34835060 0.54161535 0.33953876
0.43766520 0.47631868 0.34150542
0.36281511 0.42419366 0.46407375
0.61832218 0.57335957 0.46078468
0.65538630 0.72421984 0.46095445
0.64911269 0.42094046 0.45748230
0.58334777 0.31996135 0.38569847
0.57836557 0.36352361 0.57971934
0.26796599 0.52169391 0.16361488
0.29762988 0.51023702 0.33158851
0.18010156 0.56203156 0.12890822
0.12153411 0.59750110 0.25530927
0.61663904 0.58083193 0.35057682
0.63989746 0.49948034 0.48603988
0.65526598 0.71148909 0.35016035
0.70173306 0.76833399 0.47647839
0.38347129 0.47964179 0.38270846
0.33242161 0.46061263 0.54925329
0.46004242 0.55543693 0.34898950
0.60325063 0.36911227 0.47420529
0.61302943 0.38290145 0.66817361
0.61773853 0.25717022 0.34685812
0.19083947 0.50116011 0.36252185
0.21117921 0.58075745 0.32737038
0.24367702 0.54588487 0.13314820
0.24888115 0.37414109 0.32232054
0.28569562 0.37819418 0.23141037
0.22728298 0.38188868 0.21292707
0.09754168 0.46554051 0.15677920
0.10807001 0.44146355 0.26947150
0.14578676 0.41764322 0.18366376
0.16127424 0.58712357 0.08783271
0.09224147 0.58462174 0.27895622
0.36480054 0.56226997 0.25157373
0.34648930 0.59939102 0.40017359
0.46064211 0.42289453 0.39191204
0.43905425 0.45923202 0.24521919
0.33154077 0.37549340 0.42283147
0.40227195 0.38938705 0.50257233
0.30106585 0.47718418 0.53743004
0.34775147 0.49292972 0.59253829
0.48265900 0.57127901 0.30178648
0.46651969 0.57897568 0.40632807
0.65439562 0.63924715 0.58006184
0.69201417 0.62092586 0.49346856
0.62822703 0.62302463 0.32729465
0.55941410 0.57000871 0.58278020
0.53871810 0.54137910 0.47884226
0.54562269 0.62778167 0.49788886
0.60659249 0.82535127 0.47701761
0.60998804 0.78013379 0.57952814
0.57518989 0.75095142 0.49259236
0.66036367 0.75036851 0.31242725
0.70286820 0.80115074 0.52353884
0.66016912 0.41566350 0.36014667
0.68834801 0.39943179 0.51252510
0.54141235 0.28887521 0.41781270
0.57524130 0.36227311 0.30547047
0.54001493 0.41135508 0.58732237
0.56241480 0.29283997 0.59101824
0.61958687 0.43247315 0.68022638
0.64063171 0.35518021 0.68129050
0.64158413 0.26746556 0.30146139
0.62660668 0.21736480 0.38637840
position of ions in cartesian coordinates (Angst):
6.08091660 10.59630700 4.56587835
7.62474930 7.96416780 3.86246370
3.71687130 9.16325540 3.10517985
19.73036550 12.76330220 7.60343925
16.82175540 11.57029860 7.65358170
18.22789890 15.49475380 7.59325170
7.68312810 9.82507540 3.94822065
4.68200490 10.74275700 3.35788440
10.45051800 10.83230700 5.09308140
13.12995600 9.52637360 5.12258130
10.88445330 8.48387320 6.96110625
18.54966540 11.46719140 6.91177020
19.66158900 14.48439680 6.91431675
19.47338070 8.41880920 6.86223450
17.50043310 6.39922700 5.78547705
17.35096710 7.27047220 8.69579010
8.03897970 10.43387820 2.45422320
8.92889640 10.20474040 4.97382765
5.40304680 11.24063120 1.93362330
3.64602330 11.95002200 3.82963905
18.49917120 11.61663860 5.25865230
19.19692380 9.98960680 7.29059820
19.65797940 14.22978180 5.25240525
21.05199180 15.36667980 7.14717585
11.50413870 9.59283580 5.74062690
9.97264830 9.21225260 8.23879935
13.80127260 11.10873860 5.23484250
18.09751890 7.38224540 7.11307935
18.39088290 7.65802900 10.02260415
18.53215590 5.14340440 5.20287180
5.72518410 10.02320220 5.43782775
6.33537630 11.61514900 4.91055570
7.31031060 10.91769740 1.99722300
7.46643450 7.48282180 4.83480810
8.57086860 7.56388360 3.47115555
6.81848940 7.63777360 3.19390605
2.92625040 9.31081020 2.35168800
3.24210030 8.82927100 4.04207250
4.37360280 8.35286440 2.75495640
4.83822720 11.74247140 1.31749065
2.76724410 11.69243480 4.18434330
10.94401620 11.24539940 3.77360595
10.39467900 11.98782040 6.00260385
13.81926330 8.45789060 5.87868060
13.17162750 9.18464040 3.67828785
9.94622310 7.50986800 6.34247205
12.06815850 7.78774100 7.53858495
9.03197550 9.54368360 8.06145060
10.43254410 9.85859440 8.88807435
14.47977000 11.42558020 4.52679720
13.99559070 11.57951360 6.09492105
19.63186860 12.78494300 8.70092760
20.76042510 12.41851720 7.40202840
18.84681090 12.46049260 4.90941975
16.78242300 11.40017420 8.74170300
16.16154300 10.82758200 7.18263390
16.36868070 12.55563340 7.46833290
18.19777470 16.50702540 7.15526415
18.29964120 15.60267580 8.69292210
17.25569670 15.01902840 7.38888540
19.81091010 15.00737020 4.68640875
21.08604600 16.02301480 7.85308260
19.80507360 8.31327000 5.40220005
20.65044030 7.98863580 7.68787650
16.24237050 5.77750420 6.26719050
17.25723900 7.24546220 4.58205705
16.20044790 8.22710160 8.80983555
16.87244400 5.85679940 8.86527360
18.58760610 8.64946300 10.20339570
19.21895130 7.10360420 10.21935750
19.24752390 5.34931120 4.52192085
18.79820040 4.34729600 5.79567600
--------------------------------------------------------------------------------------------------------
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 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2383
Maximum index for augmentation-charges 1423 (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) : 0.1446636E+04 (-0.4418265E+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 = 13768.05671613
-Hartree energ DENC = -19288.30746808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.62901113
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01681454
eigenvalues EBANDS = -1102.60880139
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1446.63622451 eV
energy without entropy = 1446.61940998 energy(sigma->0) = 1446.63061967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1219001E+04 (-0.1141923E+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 = 13768.05671613
-Hartree energ DENC = -19288.30746808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.62901113
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01644837
eigenvalues EBANDS = -2321.60984581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.63481393 eV
energy without entropy = 227.61836556 energy(sigma->0) = 227.62933114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5907305E+03 (-0.5872141E+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 = 13768.05671613
-Hartree energ DENC = -19288.30746808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.62901113
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02666368
eigenvalues EBANDS = -2912.35057446
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.09569942 eV
energy without entropy = -363.12236310 energy(sigma->0) = -363.10458731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7032963E+02 (-0.7005465E+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 = 13768.05671613
-Hartree energ DENC = -19288.30746808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.62901113
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03941438
eigenvalues EBANDS = -2982.69295519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.42532944 eV
energy without entropy = -433.46474383 energy(sigma->0) = -433.43846757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1576499E+01 (-0.1574560E+01)
number of electron 183.9999952 magnetization
augmentation part 8.2891071 magnetization
Broyden mixing:
rms(total) = 0.42642E+01 rms(broyden)= 0.42618E+01
rms(prec ) = 0.44250E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13768.05671613
-Hartree energ DENC = -19288.30746808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.62901113
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04012480
eigenvalues EBANDS = -2984.27016439
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.00182822 eV
energy without entropy = -435.04195302 energy(sigma->0) = -435.01520315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4602081E+02 (-0.1507895E+02)
number of electron 183.9999956 magnetization
augmentation part 6.3813661 magnetization
Broyden mixing:
rms(total) = 0.20791E+01 rms(broyden)= 0.20783E+01
rms(prec ) = 0.21173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1468
1.1468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13768.05671613
-Hartree energ DENC = -19718.11594823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.98186899
PAW double counting = 10118.92494295 -9973.43469905
entropy T*S EENTRO = 0.04064419
eigenvalues EBANDS = -2528.67624966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.98101909 eV
energy without entropy = -389.02166328 energy(sigma->0) = -388.99456716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3489418E+01 (-0.1264388E+01)
number of electron 183.9999954 magnetization
augmentation part 6.0941753 magnetization
Broyden mixing:
rms(total) = 0.10410E+01 rms(broyden)= 0.10408E+01
rms(prec ) = 0.10661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2918
1.2918 1.2918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13768.05671613
-Hartree energ DENC = -19858.68158691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.12132540
PAW double counting = 14982.98526814 -14838.20125978
entropy T*S EENTRO = 0.04425264
eigenvalues EBANDS = -2392.05802218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.49160096 eV
energy without entropy = -385.53585360 energy(sigma->0) = -385.50635184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1457463E+01 (-0.1805953E+00)
number of electron 183.9999954 magnetization
augmentation part 6.1921875 magnetization
Broyden mixing:
rms(total) = 0.42319E+00 rms(broyden)= 0.42312E+00
rms(prec ) = 0.44281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4755
2.2728 1.0769 1.0769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13768.05671613
-Hartree energ DENC = -19932.98937679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.17208786
PAW double counting = 17229.02044267 -17084.44946173
entropy T*S EENTRO = 0.03749968
eigenvalues EBANDS = -2320.12375121
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.03413780 eV
energy without entropy = -384.07163748 energy(sigma->0) = -384.04663769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5591341E+00 (-0.1308896E+00)
number of electron 183.9999955 magnetization
augmentation part 6.1602159 magnetization
Broyden mixing:
rms(total) = 0.11846E+00 rms(broyden)= 0.11828E+00
rms(prec ) = 0.13792E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3168
2.3257 1.0553 1.0553 0.8310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13768.05671613
-Hartree energ DENC = -20015.48367480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.35454039
PAW double counting = 18874.12826988 -18729.86440583
entropy T*S EENTRO = 0.02998826
eigenvalues EBANDS = -2240.93814333
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47500371 eV
energy without entropy = -383.50499197 energy(sigma->0) = -383.48499980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5332034E-01 (-0.3282778E-01)
number of electron 183.9999954 magnetization
augmentation part 6.1483975 magnetization
Broyden mixing:
rms(total) = 0.11264E+00 rms(broyden)= 0.11246E+00
rms(prec ) = 0.13013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1432
2.3164 1.1181 0.9624 0.6596 0.6596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13768.05671613
-Hartree energ DENC = -20033.20657589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.86406441
PAW double counting = 18968.13777633 -18823.84873753
entropy T*S EENTRO = 0.03508971
eigenvalues EBANDS = -2223.70172214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42168337 eV
energy without entropy = -383.45677309 energy(sigma->0) = -383.43337994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2514906E-01 (-0.2191963E-01)
number of electron 183.9999955 magnetization
augmentation part 6.1492164 magnetization
Broyden mixing:
rms(total) = 0.89829E-01 rms(broyden)= 0.89601E-01
rms(prec ) = 0.10622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1384
2.2625 1.2760 1.0280 1.0280 0.9193 0.3165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13768.05671613
-Hartree energ DENC = -20039.35635618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.96014655
PAW double counting = 18966.13750460 -18821.82221069
entropy T*S EENTRO = 0.04665027
eigenvalues EBANDS = -2217.66069059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39653431 eV
energy without entropy = -383.44318458 energy(sigma->0) = -383.41208440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2032469E-01 (-0.4180351E-02)
number of electron 183.9999954 magnetization
augmentation part 6.1524652 magnetization
Broyden mixing:
rms(total) = 0.92106E-01 rms(broyden)= 0.91840E-01
rms(prec ) = 0.10622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1295
2.0271 2.0271 1.0740 1.0740 0.6960 0.6960 0.3122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13768.05671613
-Hartree energ DENC = -20052.27413223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14787956
PAW double counting = 18945.81733443 -18801.44521696
entropy T*S EENTRO = 0.04951860
eigenvalues EBANDS = -2204.97001473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37620962 eV
energy without entropy = -383.42572822 energy(sigma->0) = -383.39271582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.1730430E-01 (-0.2556748E-01)
number of electron 183.9999954 magnetization
augmentation part 6.1466485 magnetization
Broyden mixing:
rms(total) = 0.65549E-01 rms(broyden)= 0.65220E-01
rms(prec ) = 0.78687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1464
2.3135 2.3135 1.1025 1.1025 0.8029 0.5883 0.5883 0.3597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13768.05671613
-Hartree energ DENC = -20065.04182525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.38817827
PAW double counting = 18939.52586775 -18795.11982624
entropy T*S EENTRO = 0.04760282
eigenvalues EBANDS = -2192.45732441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35890531 eV
energy without entropy = -383.40650814 energy(sigma->0) = -383.37477292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1631979E-01 (-0.6290405E-02)
number of electron 183.9999955 magnetization
augmentation part 6.1454552 magnetization
Broyden mixing:
rms(total) = 0.31504E-01 rms(broyden)= 0.31294E-01
rms(prec ) = 0.42725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
2.6212 2.6212 1.1201 1.1201 0.9098 0.7118 0.7118 0.4839 0.3949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13768.05671613
-Hartree energ DENC = -20081.32446506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.66122820
PAW double counting = 18933.39468795 -18788.95298101
entropy T*S EENTRO = 0.05179021
eigenvalues EBANDS = -2176.47126755
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34258553 eV
energy without entropy = -383.39437574 energy(sigma->0) = -383.35984893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2818172E-03 (-0.2317716E-02)
number of electron 183.9999955 magnetization
augmentation part 6.1429252 magnetization
Broyden mixing:
rms(total) = 0.32403E-01 rms(broyden)= 0.32306E-01
rms(prec ) = 0.38702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1387
2.8752 2.6154 1.1129 1.1129 0.7954 0.7954 0.7182 0.6107 0.3753 0.3753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13768.05671613
-Hartree energ DENC = -20094.57486008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85326767
PAW double counting = 18920.51765819 -18776.05535834
entropy T*S EENTRO = 0.04896152
eigenvalues EBANDS = -2163.43039439
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34230371 eV
energy without entropy = -383.39126523 energy(sigma->0) = -383.35862422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1932391E-02 (-0.4901805E-03)
number of electron 183.9999954 magnetization
augmentation part 6.1428392 magnetization
Broyden mixing:
rms(total) = 0.27055E-01 rms(broyden)= 0.27025E-01
rms(prec ) = 0.32449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1455
3.2031 2.5316 1.1970 1.1970 0.9736 0.8436 0.8436 0.5238 0.5238 0.3815
0.3815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13768.05671613
-Hartree energ DENC = -20099.58547305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90706513
PAW double counting = 18909.52793148 -18765.05768743
entropy T*S EENTRO = 0.05022916
eigenvalues EBANDS = -2158.48472311
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34423610 eV
energy without entropy = -383.39446526 energy(sigma->0) = -383.36097916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7300365E-02 (-0.2985412E-03)
number of electron 183.9999955 magnetization
augmentation part 6.1420022 magnetization
Broyden mixing:
rms(total) = 0.13513E-01 rms(broyden)= 0.13458E-01
rms(prec ) = 0.18213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2458
3.8339 2.4605 1.7516 1.1314 1.1314 1.0334 1.0334 0.6412 0.5975 0.5975
0.3688 0.3688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13768.05671613
-Hartree energ DENC = -20106.94651340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96939792
PAW double counting = 18895.58785199 -18751.11209455
entropy T*S EENTRO = 0.04935023
eigenvalues EBANDS = -2151.19795038
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35153647 eV
energy without entropy = -383.40088669 energy(sigma->0) = -383.36798654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1210643E-01 (-0.3720431E-03)
number of electron 183.9999955 magnetization
augmentation part 6.1420333 magnetization
Broyden mixing:
rms(total) = 0.93915E-02 rms(broyden)= 0.93814E-02
rms(prec ) = 0.11915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2796
4.2526 2.5205 1.9220 1.3147 1.0441 1.0441 0.9269 0.9269 0.7833 0.5819
0.5819 0.3678 0.3678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13768.05671613
-Hartree energ DENC = -20115.58928964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02803117
PAW double counting = 18884.45034845 -18739.97053015
entropy T*S EENTRO = 0.04983916
eigenvalues EBANDS = -2142.63046362
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36364290 eV
energy without entropy = -383.41348205 energy(sigma->0) = -383.38025595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.9302076E-02 (-0.1806017E-03)
number of electron 183.9999955 magnetization
augmentation part 6.1412730 magnetization
Broyden mixing:
rms(total) = 0.15312E-01 rms(broyden)= 0.15279E-01
rms(prec ) = 0.17047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3395
4.7866 2.5843 1.9970 1.7435 1.0947 1.0947 1.0406 1.0406 0.7411 0.7411
0.5766 0.5766 0.3679 0.3679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13768.05671613
-Hartree energ DENC = -20119.72511692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04207648
PAW double counting = 18878.43966308 -18733.95966413
entropy T*S EENTRO = 0.04998834
eigenvalues EBANDS = -2138.51831355
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37294497 eV
energy without entropy = -383.42293331 energy(sigma->0) = -383.38960775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7798851E-02 (-0.8591939E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1411285 magnetization
Broyden mixing:
rms(total) = 0.96288E-02 rms(broyden)= 0.96169E-02
rms(prec ) = 0.10820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4097
5.5521 2.8782 2.5018 1.5808 1.1107 1.1107 1.0381 1.0381 0.9004 0.9004
0.6514 0.5734 0.5734 0.3680 0.3680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13768.05671613
-Hartree energ DENC = -20122.28317688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04174982
PAW double counting = 18880.05603773 -18735.57541098
entropy T*S EENTRO = 0.04972702
eigenvalues EBANDS = -2135.96809226
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38074382 eV
energy without entropy = -383.43047085 energy(sigma->0) = -383.39731950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5169381E-02 (-0.3541027E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1411098 magnetization
Broyden mixing:
rms(total) = 0.61469E-02 rms(broyden)= 0.61389E-02
rms(prec ) = 0.68523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4294
6.2532 3.0172 2.4757 1.4656 1.2123 1.2123 1.0490 1.0490 0.9662 0.9662
0.5803 0.5803 0.6533 0.6533 0.3680 0.3680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13768.05671613
-Hartree energ DENC = -20123.88249929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04536918
PAW double counting = 18885.06188234 -18740.58209216
entropy T*S EENTRO = 0.05001571
eigenvalues EBANDS = -2134.37701070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38591321 eV
energy without entropy = -383.43592891 energy(sigma->0) = -383.40258511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2508777E-02 (-0.1262320E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1413254 magnetization
Broyden mixing:
rms(total) = 0.27839E-02 rms(broyden)= 0.27712E-02
rms(prec ) = 0.32906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4468
6.6351 3.0548 2.4504 1.4793 1.4793 1.2427 1.0819 1.0819 0.9406 0.9406
0.8133 0.8133 0.6959 0.5751 0.5751 0.3680 0.3680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13768.05671613
-Hartree energ DENC = -20124.62479660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04368417
PAW double counting = 18886.10904065 -18741.62820156
entropy T*S EENTRO = 0.04993520
eigenvalues EBANDS = -2133.63650557
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38842198 eV
energy without entropy = -383.43835718 energy(sigma->0) = -383.40506705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3015971E-02 (-0.1389432E-04)
number of electron 183.9999955 magnetization
augmentation part 6.1414157 magnetization
Broyden mixing:
rms(total) = 0.16862E-02 rms(broyden)= 0.16749E-02
rms(prec ) = 0.20584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4918
7.0439 3.2437 2.2308 2.2308 1.3829 1.3829 1.2067 1.2067 0.9357 0.9357
0.8262 0.8262 0.8150 0.6993 0.5753 0.5753 0.3680 0.3680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13768.05671613
-Hartree energ DENC = -20125.02718418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03965710
PAW double counting = 18888.20435251 -18743.72287375
entropy T*S EENTRO = 0.04988979
eigenvalues EBANDS = -2133.23370114
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39143795 eV
energy without entropy = -383.44132774 energy(sigma->0) = -383.40806788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2185504E-02 (-0.9303534E-05)
number of electron 183.9999955 magnetization
augmentation part 6.1412864 magnetization
Broyden mixing:
rms(total) = 0.24130E-02 rms(broyden)= 0.24093E-02
rms(prec ) = 0.26649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5482
7.4997 3.5762 2.4933 2.4933 1.7851 1.3097 1.1739 1.1739 0.9100 0.9100
0.9657 0.8887 0.8887 0.7305 0.7305 0.5756 0.5756 0.3680 0.3680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13768.05671613
-Hartree energ DENC = -20125.29956357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03633603
PAW double counting = 18889.45116849 -18744.96952583
entropy T*S EENTRO = 0.04984158
eigenvalues EBANDS = -2132.96030188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39362346 eV
energy without entropy = -383.44346504 energy(sigma->0) = -383.41023732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1279380E-02 (-0.4631231E-05)
number of electron 183.9999955 magnetization
augmentation part 6.1412574 magnetization
Broyden mixing:
rms(total) = 0.13605E-02 rms(broyden)= 0.13599E-02
rms(prec ) = 0.15099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5939
7.9675 4.2474 2.5274 2.5274 1.4895 1.4895 1.3687 1.0254 1.0254 1.0505
1.0505 0.9662 0.9662 0.8007 0.8007 0.6885 0.5756 0.5756 0.3680 0.3680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13768.05671613
-Hartree energ DENC = -20125.44876290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03398432
PAW double counting = 18889.71588052 -18745.23420706
entropy T*S EENTRO = 0.04984656
eigenvalues EBANDS = -2132.81006601
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39490284 eV
energy without entropy = -383.44474939 energy(sigma->0) = -383.41151836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5850315E-03 (-0.2554005E-05)
number of electron 183.9999955 magnetization
augmentation part 6.1412312 magnetization
Broyden mixing:
rms(total) = 0.55900E-03 rms(broyden)= 0.55519E-03
rms(prec ) = 0.65221E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5832
8.0773 4.2693 2.5221 2.5221 1.7107 1.7107 1.2858 1.0799 1.0799 1.0996
1.0996 0.9419 0.9419 0.8009 0.8009 0.7090 0.7090 0.5755 0.5755 0.3680
0.3680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13768.05671613
-Hartree energ DENC = -20125.53039863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03336052
PAW double counting = 18890.05340214 -18745.57187720
entropy T*S EENTRO = 0.04988687
eigenvalues EBANDS = -2132.72828330
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39548787 eV
energy without entropy = -383.44537474 energy(sigma->0) = -383.41211682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2131268E-03 (-0.5696103E-06)
number of electron 183.9999955 magnetization
augmentation part 6.1412543 magnetization
Broyden mixing:
rms(total) = 0.69206E-03 rms(broyden)= 0.69190E-03
rms(prec ) = 0.78120E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6462
8.3579 5.0235 2.6289 2.6289 1.9930 1.9930 1.0683 1.0683 1.2101 1.2101
0.9414 0.9414 1.0903 0.8690 0.8690 0.9138 0.8202 0.7019 0.5755 0.5755
0.3680 0.3680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13768.05671613
-Hartree energ DENC = -20125.53807727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03275650
PAW double counting = 18889.57420773 -18745.09261728
entropy T*S EENTRO = 0.04988701
eigenvalues EBANDS = -2132.72027941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39570100 eV
energy without entropy = -383.44558801 energy(sigma->0) = -383.41233000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2374455E-03 (-0.8050097E-06)
number of electron 183.9999955 magnetization
augmentation part 6.1412314 magnetization
Broyden mixing:
rms(total) = 0.43619E-03 rms(broyden)= 0.43242E-03
rms(prec ) = 0.47821E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6359
8.4303 5.2602 2.6436 2.6436 1.9779 1.9779 1.3041 1.3041 1.1429 1.1429
1.0984 1.0984 0.9372 0.9372 0.8478 0.8478 0.3680 0.3680 0.5756 0.5756
0.7316 0.7316 0.6808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13768.05671613
-Hartree energ DENC = -20125.54741348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03232511
PAW double counting = 18889.28685808 -18744.80533658
entropy T*S EENTRO = 0.04987902
eigenvalues EBANDS = -2132.71067231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39593844 eV
energy without entropy = -383.44581747 energy(sigma->0) = -383.41256478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6776045E-04 (-0.3193238E-06)
number of electron 183.9999955 magnetization
augmentation part 6.1412206 magnetization
Broyden mixing:
rms(total) = 0.31500E-03 rms(broyden)= 0.31482E-03
rms(prec ) = 0.34715E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6377
8.4207 5.4872 2.6843 2.6843 2.2300 2.2300 1.2004 1.2004 1.0500 1.0500
1.1623 1.1623 0.9290 0.9290 0.3680 0.3680 0.5756 0.5756 0.8925 0.8925
0.8652 0.8652 0.7048 0.7784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13768.05671613
-Hartree energ DENC = -20125.55718442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03244822
PAW double counting = 18889.22384951 -18744.74236820
entropy T*S EENTRO = 0.04987396
eigenvalues EBANDS = -2132.70104701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39600620 eV
energy without entropy = -383.44588016 energy(sigma->0) = -383.41263085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.5046528E-04 (-0.1764968E-06)
number of electron 183.9999955 magnetization
augmentation part 6.1412182 magnetization
Broyden mixing:
rms(total) = 0.13436E-03 rms(broyden)= 0.13382E-03
rms(prec ) = 0.15600E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6786
8.5330 5.8817 3.0832 2.5532 2.3629 2.3629 1.3111 1.3111 1.2347 1.2347
1.2505 1.2505 0.9544 0.9544 1.0654 0.3680 0.3680 0.5756 0.5756 0.8440
0.8440 0.7683 0.7683 0.8101 0.6995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13768.05671613
-Hartree energ DENC = -20125.56277056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03242485
PAW double counting = 18889.18587107 -18744.70440358
entropy T*S EENTRO = 0.04987814
eigenvalues EBANDS = -2132.69547831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39605667 eV
energy without entropy = -383.44593481 energy(sigma->0) = -383.41268271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4014928E-04 (-0.1503025E-06)
number of electron 183.9999955 magnetization
augmentation part 6.1412202 magnetization
Broyden mixing:
rms(total) = 0.10426E-03 rms(broyden)= 0.10396E-03
rms(prec ) = 0.11820E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6908
8.6187 6.0546 3.3048 2.3420 2.3420 2.3303 2.3303 1.2977 1.2977 1.2923
1.0528 1.0528 0.9444 0.9444 1.0168 1.0168 0.8678 0.8678 0.3680 0.3680
0.5756 0.5756 0.8506 0.7749 0.7749 0.6996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13768.05671613
-Hartree energ DENC = -20125.57492156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03247920
PAW double counting = 18889.13289715 -18744.65142443
entropy T*S EENTRO = 0.04987653
eigenvalues EBANDS = -2132.68342543
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39609682 eV
energy without entropy = -383.44597334 energy(sigma->0) = -383.41272233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1584599E-04 (-0.6725513E-07)
number of electron 183.9999955 magnetization
augmentation part 6.1412226 magnetization
Broyden mixing:
rms(total) = 0.10659E-03 rms(broyden)= 0.10654E-03
rms(prec ) = 0.11575E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7130
8.6766 6.5146 3.9595 2.4780 2.4780 2.0652 2.0652 1.3246 1.3246 1.3473
1.1293 1.1293 1.1405 1.1405 0.9694 0.9694 0.3680 0.3680 0.5756 0.5756
0.8614 0.8614 0.8577 0.8577 0.6993 0.7575 0.7575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13768.05671613
-Hartree energ DENC = -20125.58195137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03252521
PAW double counting = 18889.15244559 -18744.67097952
entropy T*S EENTRO = 0.04987441
eigenvalues EBANDS = -2132.67644870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39611266 eV
energy without entropy = -383.44598707 energy(sigma->0) = -383.41273746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.7641764E-05 (-0.3629799E-07)
number of electron 183.9999955 magnetization
augmentation part 6.1412226 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13768.05671613
-Hartree energ DENC = -20125.58409560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03255374
PAW double counting = 18889.11714588 -18744.63568357
entropy T*S EENTRO = 0.04987488
eigenvalues EBANDS = -2132.67433737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39612030 eV
energy without entropy = -383.44599518 energy(sigma->0) = -383.41274526
--------------------------------------------------------------------------------------------------------
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 -57.5911 2 -57.3627 3 -57.9910 4 -57.6451 5 -57.6478
6 -58.0400 7 -93.0521 8 -93.5059 9 -93.0289 10 -92.7650
11 -92.7812 12 -93.2678 13 -93.5639 14 -93.1781 15 -92.8260
16 -92.8187 17 -79.3474 18 -79.6815 19 -80.4832 20 -80.2721
21 -79.5236 22 -79.7958 23 -80.4663 24 -80.2353 25 -71.9632
26 -72.2276 27 -72.2697 28 -71.9624 29 -72.1588 30 -72.3401
31 -41.7326 32 -41.6444 33 -43.3433 34 -41.1983 35 -41.1454
36 -41.2594 37 -41.7977 38 -41.8218 39 -41.7540 40 -44.7491
41 -44.5779 42 -39.8736 43 -39.8562 44 -39.7809 45 -39.8142
46 -39.7086 47 -39.8361 48 -42.9658 49 -42.8479 50 -42.8014
51 -43.1832 52 -41.7680 53 -41.6754 54 -43.6015 55 -41.4075
56 -41.3593 57 -41.4957 58 -41.7799 59 -41.8294 60 -41.7674
61 -44.7384 62 -44.7371 63 -39.8801 64 -39.8338 65 -39.9056
66 -39.7812 67 -39.7172 68 -39.7609 69 -42.7993 70 -42.9207
71 -43.1306 72 -42.9583
E-fermi : -5.1997 XC(G=0): -1.0404 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0294 2.00000
2 -25.0210 2.00000
3 -24.4584 2.00000
4 -24.4524 2.00000
5 -24.1306 2.00000
6 -24.0023 2.00000
7 -23.6238 2.00000
8 -23.4763 2.00000
9 -20.5322 2.00000
10 -20.5057 2.00000
11 -20.3360 2.00000
12 -20.3075 2.00000
13 -19.5621 2.00000
14 -19.5283 2.00000
15 -17.2768 2.00000
16 -17.2524 2.00000
17 -16.7975 2.00000
18 -16.7172 2.00000
19 -16.4288 2.00000
20 -16.2829 2.00000
21 -13.7056 2.00000
22 -13.5909 2.00000
23 -13.3585 2.00000
24 -13.2548 2.00000
25 -12.8286 2.00000
26 -12.7369 2.00000
27 -12.5384 2.00000
28 -12.5200 2.00000
29 -12.2892 2.00000
30 -12.1969 2.00000
31 -11.7111 2.00000
32 -11.6766 2.00000
33 -11.4673 2.00000
34 -11.2771 2.00000
35 -11.2349 2.00000
36 -11.2123 2.00000
37 -10.5494 2.00000
38 -10.5413 2.00000
39 -10.2363 2.00000
40 -10.2248 2.00000
41 -9.9756 2.00000
42 -9.9684 2.00000
43 -9.8266 2.00000
44 -9.8209 2.00000
45 -9.6418 2.00000
46 -9.5996 2.00000
47 -9.5762 2.00000
48 -9.5268 2.00000
49 -9.4741 2.00000
50 -9.3845 2.00000
51 -9.2654 2.00000
52 -9.1687 2.00000
53 -9.1502 2.00000
54 -9.0803 2.00000
55 -9.0652 2.00000
56 -8.9451 2.00000
57 -8.7663 2.00000
58 -8.7552 2.00000
59 -8.6289 2.00000
60 -8.6167 2.00000
61 -8.5168 2.00000
62 -8.4571 2.00000
63 -8.2375 2.00000
64 -8.1933 2.00000
65 -8.1145 2.00000
66 -8.0455 2.00000
67 -7.9298 2.00000
68 -7.9103 2.00000
69 -7.8437 2.00000
70 -7.7377 2.00000
71 -7.5535 2.00000
72 -7.4717 2.00000
73 -7.4511 2.00000
74 -7.3556 2.00000
75 -7.1716 2.00000
76 -7.0961 2.00000
77 -7.0810 2.00000
78 -6.9806 2.00000
79 -6.8926 2.00000
80 -6.8536 2.00000
81 -6.7807 2.00000
82 -6.7534 2.00000
83 -6.6919 2.00000
84 -6.5605 2.00000
85 -6.1177 2.00000
86 -6.0505 2.00000
87 -5.9597 2.00000
88 -5.9088 2.00001
89 -5.4106 2.05978
90 -5.3998 2.05041
91 -5.3617 1.98523
92 -5.3355 1.90456
93 -0.8280 -0.00000
94 -0.8032 -0.00000
95 -0.3730 -0.00000
96 -0.3491 -0.00000
97 -0.2093 -0.00000
98 -0.1123 -0.00000
99 -0.0811 -0.00000
100 -0.0563 -0.00000
101 0.1362 0.00000
102 0.2397 0.00000
103 0.2826 0.00000
104 0.3202 0.00000
105 0.3700 0.00000
106 0.4069 0.00000
107 0.5029 0.00000
108 0.5265 0.00000
109 0.5394 0.00000
110 0.5937 0.00000
111 0.6245 0.00000
112 0.6496 0.00000
113 0.6760 0.00000
114 0.6850 0.00000
115 0.7436 0.00000
116 0.7568 0.00000
117 0.7958 0.00000
118 0.8077 0.00000
119 0.8283 0.00000
120 0.8312 0.00000
121 0.8954 0.00000
122 0.9185 0.00000
123 0.9240 0.00000
124 1.0322 0.00000
125 1.0399 0.00000
126 1.0780 0.00000
127 1.0850 0.00000
128 1.1130 0.00000
129 1.1368 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
10.181 13.538 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.538 18.001 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.317 0.002 -0.003 8.446 -0.003 0.006
0.003 0.004 0.002 -4.314 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.006 -0.002 8.435
-0.004 -0.005 8.446 -0.003 0.006 -18.663 0.005 -0.011
-0.010 -0.013 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.003 0.004 0.006 -0.002 8.435 -0.011 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.290 -3.095 0.090 0.190 -0.039 0.013 0.030 -0.006
-3.095 1.341 -0.067 -0.153 0.032 -0.007 -0.017 0.004
0.090 -0.067 1.593 -0.003 -0.006 0.138 -0.003 0.006
0.190 -0.153 -0.003 1.590 0.005 -0.003 0.131 -0.002
-0.039 0.032 -0.006 0.005 1.607 0.006 -0.002 0.125
0.013 -0.007 0.138 -0.003 0.006 0.012 -0.001 0.001
0.030 -0.017 -0.003 0.131 -0.002 -0.001 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5047.74839 3564.12076 5156.17509 611.88476 -436.06181 1337.44300
Hartree 7054.34789 5683.15524 7388.08407 513.48451 -366.91847 1301.83857
E(xc) -723.73588 -723.86040 -723.76814 0.25550 -0.31900 -0.10274
Local -14097.47579-11232.39020-14512.10001 -1119.46522 780.94594 -2641.36092
n-local -65.26314 -62.81010 -64.26079 0.16830 -0.13173 -2.03290
augment 11.14884 10.00175 10.05435 -0.18749 1.47981 0.00695
Kinetic 2748.15562 2737.33504 2722.15599 -6.05303 21.49383 4.55687
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.3113232 -11.6851828 -10.8966908 0.0873359 0.4885802 0.3488200
in kB -2.1916581 -2.0801928 -1.9398257 0.0155475 0.0869769 0.0620968
external PRESSURE = -2.0705588 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
-----------------------------------------------------------------------------------------------
0.889E+02 -.348E+02 -.108E+03 -.879E+02 0.335E+02 0.105E+03 -.763E+00 0.111E+01 0.327E+01 -.192E-04 0.554E-05 0.431E-04
0.525E+02 0.182E+03 0.244E+02 -.521E+02 -.179E+03 -.241E+02 -.482E+00 -.328E+01 -.324E+00 0.551E-04 -.740E-04 -.615E-04
0.151E+03 0.113E+03 0.246E+02 -.149E+03 -.110E+03 -.244E+02 -.174E+01 -.241E+01 -.259E+00 -.323E-04 0.219E-04 -.370E-05
-.119E+03 -.294E+02 -.105E+03 0.116E+03 0.294E+02 0.102E+03 0.286E+01 -.738E-01 0.256E+01 -.262E-04 -.397E-04 0.277E-04
0.830E+02 -.515E+02 -.859E+02 -.800E+02 0.509E+02 0.849E+02 -.299E+01 0.650E+00 0.103E+01 -.126E-03 0.143E-04 0.192E-05
0.573E+02 -.145E+03 -.594E+02 -.551E+02 0.143E+03 0.581E+02 -.236E+01 0.168E+01 0.130E+01 -.487E-04 -.107E-03 0.871E-04
0.783E+02 0.500E+02 -.703E+01 -.806E+02 -.521E+02 0.525E+01 0.255E+01 0.207E+01 0.172E+01 0.642E-04 0.162E-04 -.863E-04
0.112E+03 0.226E+02 -.166E+02 -.112E+03 -.253E+02 0.187E+02 0.259E+00 0.262E+01 -.197E+01 -.353E-05 -.549E-04 0.219E-04
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0.581E+02 0.938E+02 0.841E+02 -.602E+02 -.942E+02 -.862E+02 0.215E+01 0.556E+00 0.187E+01 -.188E-03 0.295E-03 0.150E-03
0.822E+02 0.109E+03 -.975E+02 -.834E+02 -.109E+03 0.993E+02 0.112E+01 0.207E+00 -.142E+01 0.212E-03 0.915E-04 0.258E-03
-.904E+02 -.526E+02 0.263E+03 0.124E+03 0.458E+02 -.275E+03 -.340E+02 0.700E+01 0.114E+02 0.184E-03 -.668E-04 -.113E-03
0.608E+02 -.494E+02 -.926E+02 -.666E+02 0.444E+02 0.108E+03 0.560E+01 0.507E+01 -.158E+02 0.314E-04 0.486E-04 -.171E-03
0.608E+02 -.109E+03 0.247E+03 -.272E+02 0.980E+02 -.247E+03 -.339E+02 0.108E+02 0.186E+00 -.183E-04 -.111E-03 -.273E-04
0.227E+03 -.230E+03 -.611E+02 -.211E+03 0.263E+03 0.565E+02 -.165E+02 -.332E+02 0.481E+01 -.254E-04 -.174E-03 0.113E-03
-.198E+02 0.270E+02 0.284E+03 0.591E+01 -.567E+02 -.302E+03 0.137E+02 0.295E+02 0.178E+02 -.121E-03 -.730E-04 -.164E-03
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-.297E+03 -.180E+03 -.281E+02 0.322E+03 0.169E+03 0.227E+01 -.247E+02 0.111E+02 0.257E+02 -.260E-03 -.177E-03 0.566E-04
-.173E+02 0.415E+02 -.105E+02 0.173E+02 -.425E+02 0.114E+02 -.145E+00 0.814E+00 -.814E+00 0.580E-03 0.171E-03 -.362E-03
0.908E+02 0.446E+02 -.200E+03 -.892E+02 -.607E+02 0.204E+03 -.112E+01 0.164E+02 -.380E+01 0.153E-03 0.171E-03 -.561E-04
-.137E+02 -.117E+03 0.595E+02 0.384E+00 0.116E+03 -.644E+02 0.137E+02 0.829E+00 0.383E+01 -.147E-03 0.250E-03 -.183E-03
-.303E+02 0.120E+03 0.210E+01 0.295E+02 -.120E+03 -.211E+01 0.866E+00 0.247E+00 -.923E-01 0.187E-04 0.775E-04 0.253E-03
-.567E+02 0.772E+02 -.209E+03 0.426E+02 -.827E+02 0.216E+03 0.140E+02 0.591E+01 -.728E+01 -.343E-04 0.380E-04 0.135E-03
-.681E+02 0.178E+03 0.969E+02 0.547E+02 -.179E+03 -.101E+03 0.132E+02 0.502E-01 0.501E+01 0.217E-04 0.170E-03 0.118E-03
0.424E+02 0.275E+02 -.720E+02 -.441E+02 -.301E+02 0.763E+02 0.167E+01 0.273E+01 -.420E+01 -.175E-04 0.656E-05 0.243E-04
0.591E+01 -.744E+02 -.415E+02 -.477E+01 0.792E+02 0.432E+02 -.123E+01 -.485E+01 -.168E+01 -.379E-05 -.725E-06 0.195E-04
0.401E+02 -.530E+02 0.762E+02 -.455E+02 0.566E+02 -.797E+02 0.566E+01 -.387E+01 0.381E+01 0.591E-04 -.272E-04 -.176E-05
0.254E+02 0.638E+02 -.495E+02 -.262E+02 -.662E+02 0.544E+02 0.735E+00 0.244E+01 -.479E+01 0.715E-05 -.242E-04 -.394E-05
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0.489E+02 0.579E+02 0.408E+02 -.529E+02 -.597E+02 -.442E+02 0.393E+01 0.165E+01 0.330E+01 0.117E-04 -.228E-04 -.191E-04
0.709E+02 0.131E+02 0.470E+02 -.747E+02 -.125E+02 -.507E+02 0.384E+01 -.665E+00 0.367E+01 -.119E-04 0.437E-05 -.107E-04
0.561E+02 0.396E+02 -.478E+02 -.584E+02 -.413E+02 0.522E+02 0.231E+01 0.168E+01 -.452E+01 -.158E-04 0.520E-05 0.228E-04
0.274E+01 0.683E+02 0.272E+02 0.417E+00 -.723E+02 -.289E+02 -.319E+01 0.400E+01 0.173E+01 -.514E-06 -.251E-05 -.930E-05
0.639E+02 -.636E+02 0.897E+02 -.683E+02 0.678E+02 -.949E+02 0.456E+01 -.425E+01 0.527E+01 -.109E-04 -.375E-05 -.323E-04
0.112E+03 0.552E+00 -.414E+02 -.119E+03 -.222E+01 0.440E+02 0.714E+01 0.183E+01 -.290E+01 -.457E-04 -.267E-04 0.417E-04
-.140E+02 -.354E+02 0.480E+02 0.152E+02 0.364E+02 -.513E+02 -.107E+01 -.935E+00 0.295E+01 0.817E-04 0.117E-04 -.134E-05
0.712E+01 -.627E+02 -.271E+02 -.728E+01 0.655E+02 0.293E+02 0.966E-01 -.252E+01 -.198E+01 0.623E-04 0.269E-04 -.140E-04
-.168E+02 0.420E+02 -.791E+01 0.184E+02 -.445E+02 0.967E+01 -.148E+01 0.228E+01 -.159E+01 -.224E-05 0.678E-04 -.395E-04
-.864E+01 0.224E+02 0.554E+02 0.874E+01 -.232E+02 -.586E+02 -.672E-01 0.748E+00 0.304E+01 0.456E-04 0.586E-04 0.407E-04
0.243E+02 0.595E+02 -.909E+00 -.263E+02 -.616E+02 -.428E+00 0.196E+01 0.204E+01 0.129E+01 0.215E-04 -.506E-04 -.621E-04
-.185E+02 0.436E+02 -.305E+02 0.209E+02 -.450E+02 0.318E+02 -.247E+01 0.149E+01 -.120E+01 0.887E-04 -.131E-04 -.383E-04
0.852E+02 -.192E+02 -.247E+02 -.923E+02 0.215E+02 0.234E+02 0.681E+01 -.231E+01 0.121E+01 -.174E-03 0.814E-04 -.285E-04
-.176E+02 -.452E+02 -.767E+02 0.206E+02 0.494E+02 0.811E+02 -.312E+01 -.434E+01 -.452E+01 0.116E-03 0.145E-03 0.119E-03
-.437E+02 -.391E+02 0.669E+02 0.478E+02 0.411E+02 -.714E+02 -.449E+01 -.217E+01 0.477E+01 -.176E-03 -.654E-04 0.157E-03
-.705E+01 -.565E+02 -.590E+02 0.850E+01 0.604E+02 0.663E+02 -.143E+01 -.367E+01 -.651E+01 -.509E-04 -.108E-03 -.242E-03
-.204E+02 -.993E+01 -.855E+02 0.199E+02 0.100E+02 0.908E+02 0.425E+00 -.477E-01 -.527E+01 -.132E-04 -.329E-05 0.151E-04
-.928E+02 0.150E+02 -.739E+01 0.977E+02 -.168E+02 0.644E+01 -.494E+01 0.166E+01 0.910E+00 -.270E-04 -.935E-05 0.400E-05
-.322E+02 -.633E+02 0.754E+02 0.351E+02 0.703E+02 -.785E+02 -.286E+01 -.695E+01 0.311E+01 -.373E-04 -.642E-04 -.141E-04
0.176E+02 -.460E+01 -.795E+02 -.177E+02 0.373E+01 0.847E+02 0.267E+00 0.841E+00 -.529E+01 -.216E-04 0.237E-05 0.499E-04
0.457E+02 0.257E+02 0.698E+01 -.489E+02 -.295E+02 -.933E+01 0.328E+01 0.366E+01 0.231E+01 -.713E-04 -.120E-05 -.362E-04
0.426E+02 -.629E+02 -.809E+01 -.448E+02 0.677E+02 0.717E+01 0.225E+01 -.476E+01 0.877E+00 -.497E-04 0.146E-04 -.720E-05
0.122E+02 -.808E+02 0.142E+02 -.124E+02 0.857E+02 -.163E+02 0.198E+00 -.491E+01 0.211E+01 -.114E-04 -.309E-04 0.151E-04
0.458E+01 -.345E+02 -.729E+02 -.425E+01 0.351E+02 0.780E+02 -.254E+00 -.536E+00 -.524E+01 -.111E-04 -.213E-04 0.482E-04
0.626E+02 -.136E+02 -.814E+00 -.673E+02 0.113E+02 -.188E+00 0.477E+01 0.228E+01 0.978E+00 -.210E-04 -.266E-04 0.142E-04
-.275E+02 -.899E+02 0.860E+02 0.288E+02 0.962E+02 -.909E+02 -.131E+01 -.641E+01 0.494E+01 -.348E-05 0.941E-05 -.567E-04
-.382E+02 -.870E+02 -.752E+02 0.387E+02 0.930E+02 0.814E+02 -.546E+00 -.581E+01 -.611E+01 -.249E-04 -.244E-05 0.521E-04
-.450E+02 0.150E+02 0.507E+02 0.456E+02 -.151E+02 -.536E+02 -.679E+00 0.168E+00 0.296E+01 0.179E-04 0.266E-04 0.397E-06
-.696E+02 0.259E+02 -.192E+02 0.718E+02 -.267E+02 0.208E+02 -.239E+01 0.866E+00 -.167E+01 -.827E-05 0.322E-05 0.278E-04
0.386E+02 0.419E+02 -.301E+00 -.414E+02 -.433E+02 0.135E+01 0.269E+01 0.133E+01 -.960E+00 -.372E-04 0.256E-04 0.160E-04
0.799E+01 0.235E+00 0.513E+02 -.851E+01 0.156E+01 -.538E+02 0.534E+00 -.174E+01 0.251E+01 -.285E-04 0.484E-04 -.313E-05
0.396E+02 -.262E+01 -.262E+02 -.419E+02 0.445E+01 0.265E+02 0.234E+01 -.191E+01 -.243E+00 0.238E-04 0.112E-04 0.283E-04
0.182E+02 0.566E+02 -.241E+02 -.191E+02 -.593E+02 0.244E+02 0.997E+00 0.284E+01 -.375E+00 0.307E-04 0.454E-04 0.163E-04
-.265E+02 -.580E+02 -.519E+02 0.277E+02 0.643E+02 0.532E+02 -.126E+01 -.672E+01 -.132E+01 -.253E-04 -.115E-03 -.171E-04
-.759E+02 0.552E+02 -.446E+02 0.817E+02 -.592E+02 0.461E+02 -.583E+01 0.397E+01 -.150E+01 -.108E-03 0.890E-04 -.320E-04
-.684E+02 0.119E+02 0.665E+02 0.738E+02 -.103E+02 -.718E+02 -.517E+01 -.149E+01 0.507E+01 0.132E-03 0.671E-04 -.983E-04
-.322E+02 0.839E+02 -.305E+02 0.338E+02 -.890E+02 0.342E+02 -.172E+01 0.544E+01 -.397E+01 0.469E-04 -.978E-04 0.117E-03
-----------------------------------------------------------------------------------------------
0.481E+02 -.657E+02 -.321E+02 0.213E-13 -.185E-12 -.284E-13 -.481E+02 0.656E+02 0.321E+02 0.938E-03 0.729E-03 -.182E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08092 10.59631 4.56588 0.239588 -0.150524 0.032241
7.62475 7.96417 3.86246 -0.036412 -0.080509 0.014995
3.71687 9.16326 3.10518 -0.014618 -0.012715 -0.001638
19.73037 12.76330 7.60344 0.046091 -0.012233 0.054070
16.82176 11.57030 7.65358 0.046292 0.023800 -0.040791
18.22790 15.49475 7.59325 -0.107405 0.002604 -0.073455
7.68313 9.82508 3.94822 0.261336 -0.066240 -0.054095
4.68200 10.74276 3.35788 0.081318 -0.113383 0.136651
10.45052 10.83231 5.09308 -0.118014 -0.479007 0.110338
13.12996 9.52637 5.12258 -0.167625 0.196907 0.039956
10.88445 8.48387 6.96111 -0.098742 0.106709 -0.031901
18.54967 11.46719 6.91177 0.149605 -0.090885 -0.069114
19.66159 14.48440 6.91432 -0.020939 0.172103 -0.041390
19.47338 8.41881 6.86223 0.017547 0.038926 -0.033013
17.50043 6.39923 5.78548 0.108892 0.140495 -0.195435
17.35097 7.27047 8.69579 -0.041928 -0.077576 0.338779
8.03898 10.43388 2.45422 -0.123699 0.239389 -0.209945
8.92890 10.20474 4.97383 -0.145829 0.151097 0.026039
5.40305 11.24063 1.93362 -0.213482 0.259719 -0.214235
3.64602 11.95002 3.82964 -0.739941 0.067157 0.185860
18.49917 11.61664 5.25865 -0.201874 -0.159381 0.212518
19.19692 9.98961 7.29060 -0.172395 -0.059971 -0.080388
19.65798 14.22978 5.25241 -0.272970 0.147432 0.074735
21.05199 15.36668 7.14718 0.180036 -0.127811 -0.087934
11.50414 9.59284 5.74063 -0.129852 -0.134122 0.085468
9.97265 9.21225 8.23880 0.412300 0.194269 0.257462
13.80127 11.10874 5.23484 0.463630 0.043902 -1.157312
18.09752 7.38225 7.11308 0.061193 0.017327 -0.099869
18.39088 7.65803 10.02260 -0.093143 0.441140 -0.075525
18.53216 5.14340 5.20287 -0.147575 -0.446300 0.538201
5.72518 10.02320 5.43783 0.004445 0.068127 0.100151
6.33538 11.61515 4.91056 -0.084110 -0.040659 0.030980
7.31031 10.91770 1.99722 0.203999 -0.257611 0.243241
7.46643 7.48282 4.83481 -0.060162 0.040419 0.169163
8.57087 7.56388 3.47116 0.034824 0.064764 -0.098112
6.81849 7.63777 3.19391 -0.067537 -0.083714 -0.112959
2.92625 9.31081 2.35169 0.014977 -0.051071 0.024190
3.24210 8.82927 4.04207 0.002531 -0.010929 -0.037622
4.37360 8.35286 2.75496 -0.029985 -0.011732 -0.008979
4.83823 11.74247 1.31749 0.144357 -0.104989 0.082730
2.76724 11.69243 4.18434 0.564198 0.159556 -0.256048
10.94402 11.24540 3.77361 0.162804 0.102809 -0.346638
10.39468 11.98782 6.00260 -0.069819 0.281510 0.227281
13.81926 8.45789 5.87868 0.155652 -0.181611 0.171509
13.17163 9.18464 3.67829 0.032140 0.018295 -0.165398
9.94622 7.50987 6.34247 -0.017587 -0.063337 -0.050838
12.06816 7.78774 7.53858 -0.019286 0.034680 0.041956
9.03198 9.54368 8.06145 -0.232174 -0.014537 -0.127091
10.43254 9.85859 8.88807 -0.049759 -0.206215 -0.155436
14.47977 11.42558 4.52680 -0.363899 -0.241823 0.249467
13.99559 11.57951 6.09492 0.021856 0.239492 0.806696
19.63187 12.78494 8.70093 -0.029541 0.069075 0.044834
20.76043 12.41852 7.40203 -0.026571 -0.123376 -0.032274
18.84681 12.46049 4.90942 0.097488 0.095723 0.026312
16.78242 11.40017 8.74170 0.152920 -0.035169 -0.059438
16.16154 10.82758 7.18263 0.032665 -0.088127 -0.043561
16.36868 12.55563 7.46833 0.046432 0.088679 -0.046420
18.19777 16.50703 7.15526 0.014103 -0.064305 0.042013
18.29964 15.60268 8.69292 0.068705 -0.023796 -0.179842
17.25570 15.01903 7.38889 0.023061 -0.003608 -0.023558
19.81091 15.00737 4.68641 0.002075 -0.128170 0.099060
21.08605 16.02301 7.85308 -0.035852 0.117102 0.179279
19.80507 8.31327 5.40220 0.017804 0.031883 0.106918
20.65044 7.98864 7.68788 -0.137934 0.040349 -0.083847
16.24237 5.77750 6.26719 -0.084226 -0.052664 0.088541
17.25724 7.24546 4.58206 0.005996 0.049328 0.046516
16.20045 8.22710 8.80984 0.089348 -0.079290 -0.028844
16.87244 5.85680 8.86527 0.051450 0.154592 -0.029098
18.58761 8.64946 10.20340 -0.071609 -0.350745 -0.034779
19.21895 7.10360 10.21936 0.050423 -0.076693 -0.015025
19.24752 5.34931 4.52192 0.255454 0.061370 -0.225068
18.79820 4.34730 5.79568 -0.091039 0.344100 -0.261236
-----------------------------------------------------------------------------------
total drift: -0.021253 -0.014225 -0.024043
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3961203045 eV
energy without entropy= -383.4459951843 energy(sigma->0) = -383.41274526
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.496 0.013 2.180
2 0.673 1.510 0.017 2.200
3 0.671 1.505 0.017 2.193
4 0.672 1.494 0.013 2.180
5 0.672 1.500 0.017 2.189
6 0.671 1.498 0.017 2.185
7 0.666 0.959 0.333 1.959
8 0.674 0.967 0.325 1.966
9 0.679 0.971 0.269 1.920
10 0.680 0.993 0.243 1.916
11 0.679 0.979 0.232 1.891
12 0.663 0.948 0.326 1.937
13 0.671 0.957 0.317 1.946
14 0.672 0.956 0.268 1.896
15 0.678 0.983 0.237 1.898
16 0.679 0.974 0.235 1.887
17 1.242 2.949 0.010 4.201
18 1.235 2.971 0.005 4.211
19 1.243 2.950 0.010 4.203
20 1.245 2.941 0.010 4.196
21 1.243 2.949 0.010 4.202
22 1.235 2.969 0.005 4.208
23 1.243 2.946 0.010 4.198
24 1.244 2.950 0.010 4.205
25 0.974 2.194 0.006 3.173
26 0.966 2.228 0.014 3.207
27 0.964 2.240 0.014 3.218
28 0.975 2.195 0.006 3.175
29 0.963 2.229 0.014 3.206
30 0.963 2.234 0.014 3.211
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.146 0.006 0.000 0.152
34 0.162 0.002 0.000 0.165
35 0.161 0.002 0.000 0.163
36 0.163 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 0.151 0.005 0.000 0.157
42 0.154 0.001 0.000 0.155
43 0.155 0.001 0.000 0.155
44 0.153 0.001 0.000 0.154
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.151 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 0.157 0.004 0.000 0.161
51 0.166 0.004 0.000 0.170
52 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.161 0.002 0.000 0.163
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.160 0.002 0.000 0.162
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.159
62 0.156 0.006 0.000 0.163
63 0.151 0.001 0.000 0.152
64 0.151 0.001 0.000 0.152
65 0.152 0.001 0.000 0.153
66 0.151 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.151 0.001 0.000 0.151
69 0.159 0.004 0.000 0.163
70 0.162 0.004 0.000 0.166
71 0.163 0.004 0.000 0.167
72 0.159 0.004 0.000 0.163
--------------------------------------------------
tot 33.10 55.74 3.02 91.87
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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): 708.318
User time (sec): 636.771
System time (sec): 71.547
Elapsed time (sec): 711.337
Maximum memory used (kb): 1304852.
Average memory used (kb): N/A
Minor page faults: 394106
Major page faults: 0
Voluntary context switches: 13350