iterations/neb0_image02_iter43_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 07:12:41
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.205 0.529 0.310- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.257 0.399 0.262- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.127 0.457 0.211- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.559 0.579 0.506- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.605 0.775 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 17 1.65 18 1.66 2 1.87 1 1.88
8 0.158 0.537 0.229- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.351 0.541 0.345- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.440 0.476 0.344- 45 1.49 44 1.49 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.616 0.573 0.456- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.452- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.581 0.319 0.381- 65 1.49 66 1.49 30 1.72 28 1.75
16 0.576 0.365 0.575- 67 1.49 68 1.50 29 1.74 28 1.75
17 0.271 0.524 0.170- 33 0.98 7 1.65
18 0.299 0.512 0.339- 9 1.65 7 1.66
19 0.183 0.563 0.134- 40 0.97 8 1.67
20 0.123 0.598 0.257- 41 0.97 8 1.67
21 0.612 0.582 0.346- 54 0.98 12 1.66
22 0.636 0.499 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.68
24 0.700 0.766 0.473- 62 0.97 13 1.67
25 0.386 0.478 0.386- 10 1.74 9 1.75 11 1.76
26 0.336 0.461 0.554- 48 1.02 49 1.02 11 1.73
27 0.462 0.556 0.350- 51 1.01 50 1.02 10 1.73
28 0.601 0.368 0.469- 14 1.73 15 1.75 16 1.75
29 0.612 0.384 0.662- 70 1.01 69 1.01 16 1.74
30 0.615 0.256 0.342- 71 1.02 72 1.02 15 1.72
31 0.194 0.500 0.368- 1 1.10
32 0.213 0.580 0.333- 1 1.10
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.375 0.327- 2 1.10
35 0.289 0.379 0.235- 2 1.10
36 0.230 0.382 0.217- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.188- 3 1.10
40 0.164 0.586 0.092- 19 0.97
41 0.095 0.586 0.283- 20 0.97
42 0.367 0.561 0.255- 9 1.48
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.397- 10 1.49
45 0.442 0.458 0.248- 10 1.49
46 0.334 0.375 0.428- 11 1.49
47 0.405 0.389 0.508- 11 1.49
48 0.304 0.478 0.542- 26 1.02
49 0.351 0.492 0.598- 26 1.02
50 0.485 0.571 0.305- 27 1.02
51 0.467 0.578 0.409- 27 1.01
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.619 0.490- 4 1.10
54 0.625 0.624 0.323- 21 0.98
55 0.558 0.570 0.578- 5 1.10
56 0.537 0.542 0.474- 5 1.10
57 0.544 0.629 0.494- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.751 0.488- 6 1.10
61 0.657 0.750 0.309- 23 0.97
62 0.701 0.800 0.518- 24 0.97
63 0.657 0.416 0.355- 14 1.50
64 0.685 0.401 0.507- 14 1.49
65 0.539 0.288 0.414- 15 1.49
66 0.573 0.363 0.301- 15 1.49
67 0.538 0.414 0.583- 16 1.49
68 0.559 0.295 0.588- 16 1.50
69 0.617 0.433 0.678- 29 1.01
70 0.638 0.355 0.676- 29 1.01
71 0.640 0.268 0.298- 30 1.02
72 0.625 0.218 0.383- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.205135610 0.529060330 0.309564310
0.256979210 0.398550070 0.261603970
0.126732180 0.457429390 0.211266520
0.655247400 0.637369790 0.502516270
0.558841840 0.579394420 0.505847180
0.605081220 0.774576350 0.502917220
0.258960250 0.491692230 0.268387120
0.158310980 0.537129330 0.228897680
0.350687030 0.541255060 0.344514950
0.439575480 0.475907030 0.344078770
0.365256190 0.424004160 0.468927390
0.615709480 0.573332860 0.455660540
0.652585700 0.723966630 0.457842040
0.646111900 0.420875390 0.451806810
0.581451840 0.319344370 0.380835120
0.575786590 0.364721820 0.574646550
0.271416260 0.523576760 0.169767500
0.299370610 0.511895030 0.338584760
0.182537850 0.562528490 0.134259810
0.123161930 0.598162400 0.256939990
0.612373120 0.581913370 0.346031720
0.635918660 0.498868920 0.479306100
0.648377900 0.712952910 0.347292730
0.700059360 0.765934210 0.472758940
0.385505890 0.478446770 0.386104580
0.335571610 0.461088400 0.554171360
0.461571460 0.555550660 0.350063380
0.600907510 0.368406990 0.469169700
0.611734100 0.384136800 0.661831760
0.615446110 0.256321310 0.342130620
0.193571690 0.500389810 0.367963080
0.213227730 0.579883180 0.333354210
0.246399920 0.544924940 0.138993280
0.251737190 0.374949690 0.326956890
0.288642240 0.379217490 0.234989500
0.230224720 0.381765360 0.216687160
0.100347570 0.464017200 0.160948610
0.111040140 0.439850410 0.273400490
0.149127190 0.417558550 0.187678540
0.163993400 0.586292510 0.091630260
0.094683040 0.585574180 0.282548100
0.367082590 0.561326350 0.255098500
0.349433650 0.599794280 0.405390850
0.463554790 0.423645260 0.396602320
0.441672680 0.458442000 0.247720710
0.333892030 0.374900280 0.428151250
0.404702350 0.389446440 0.507699840
0.304077140 0.477627860 0.542467950
0.351269930 0.492311950 0.597734360
0.484845320 0.570669410 0.304868400
0.466945830 0.578435910 0.409454700
0.651242480 0.638699270 0.575577820
0.689442520 0.619265710 0.489834720
0.625345650 0.623657800 0.323483840
0.558401720 0.570161320 0.578144090
0.537368450 0.541822120 0.473889140
0.544045150 0.628931440 0.493648610
0.604335130 0.824891300 0.473096540
0.607082420 0.780234060 0.575897340
0.572981150 0.750501880 0.487788650
0.656567010 0.750274030 0.309196170
0.700570190 0.800386010 0.517903260
0.657439070 0.415731620 0.354536950
0.685348770 0.400529630 0.506611710
0.539362330 0.288194940 0.413806360
0.572978620 0.362555830 0.301312240
0.538452180 0.413662140 0.583066740
0.559177160 0.294910260 0.587878410
0.617311030 0.432606470 0.677636540
0.638145240 0.355069910 0.676484130
0.640199330 0.267526320 0.298463550
0.625005860 0.218275490 0.383486970
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)
0.20513561 0.52906033 0.30956431
0.25697921 0.39855007 0.26160397
0.12673218 0.45742939 0.21126652
0.65524740 0.63736979 0.50251627
0.55884184 0.57939442 0.50584718
0.60508122 0.77457635 0.50291722
0.25896025 0.49169223 0.26838712
0.15831098 0.53712933 0.22889768
0.35068703 0.54125506 0.34451495
0.43957548 0.47590703 0.34407877
0.36525619 0.42400416 0.46892739
0.61570948 0.57333286 0.45566054
0.65258570 0.72396663 0.45784204
0.64611190 0.42087539 0.45180681
0.58145184 0.31934437 0.38083512
0.57578659 0.36472182 0.57464655
0.27141626 0.52357676 0.16976750
0.29937061 0.51189503 0.33858476
0.18253785 0.56252849 0.13425981
0.12316193 0.59816240 0.25693999
0.61237312 0.58191337 0.34603172
0.63591866 0.49886892 0.47930610
0.64837790 0.71295291 0.34729273
0.70005936 0.76593421 0.47275894
0.38550589 0.47844677 0.38610458
0.33557161 0.46108840 0.55417136
0.46157146 0.55555066 0.35006338
0.60090751 0.36840699 0.46916970
0.61173410 0.38413680 0.66183176
0.61544611 0.25632131 0.34213062
0.19357169 0.50038981 0.36796308
0.21322773 0.57988318 0.33335421
0.24639992 0.54492494 0.13899328
0.25173719 0.37494969 0.32695689
0.28864224 0.37921749 0.23498950
0.23022472 0.38176536 0.21668716
0.10034757 0.46401720 0.16094861
0.11104014 0.43985041 0.27340049
0.14912719 0.41755855 0.18767854
0.16399340 0.58629251 0.09163026
0.09468304 0.58557418 0.28254810
0.36708259 0.56132635 0.25509850
0.34943365 0.59979428 0.40539085
0.46355479 0.42364526 0.39660232
0.44167268 0.45844200 0.24772071
0.33389203 0.37490028 0.42815125
0.40470235 0.38944644 0.50769984
0.30407714 0.47762786 0.54246795
0.35126993 0.49231195 0.59773436
0.48484532 0.57066941 0.30486840
0.46694583 0.57843591 0.40945470
0.65124248 0.63869927 0.57557782
0.68944252 0.61926571 0.48983472
0.62534565 0.62365780 0.32348384
0.55840172 0.57016132 0.57814409
0.53736845 0.54182212 0.47388914
0.54404515 0.62893144 0.49364861
0.60433513 0.82489130 0.47309654
0.60708242 0.78023406 0.57589734
0.57298115 0.75050188 0.48778865
0.65656701 0.75027403 0.30919617
0.70057019 0.80038601 0.51790326
0.65743907 0.41573162 0.35453695
0.68534877 0.40052963 0.50661171
0.53936233 0.28819494 0.41380636
0.57297862 0.36255583 0.30131224
0.53845218 0.41366214 0.58306674
0.55917716 0.29491026 0.58787841
0.61731103 0.43260647 0.67763654
0.63814524 0.35506991 0.67648413
0.64019933 0.26752632 0.29846355
0.62500586 0.21827549 0.38348697
position of ions in cartesian coordinates (Angst):
6.15406830 10.58120660 4.64346465
7.70937630 7.97100140 3.92405955
3.80196540 9.14858780 3.16899780
19.65742200 12.74739580 7.53774405
16.76525520 11.58788840 7.58770770
18.15243660 15.49152700 7.54375830
7.76880750 9.83384460 4.02580680
4.74932940 10.74258660 3.43346520
10.52061090 10.82510120 5.16772425
13.18726440 9.51814060 5.16118155
10.95768570 8.48008320 7.03391085
18.47128440 11.46665720 6.83490810
19.57757100 14.47933260 6.86763060
19.38335700 8.41750780 6.77710215
17.44355520 6.38688740 5.71252680
17.27359770 7.29443640 8.61969825
8.14248780 10.47153520 2.54651250
8.98111830 10.23790060 5.07877140
5.47613550 11.25056980 2.01389715
3.69485790 11.96324800 3.85409985
18.37119360 11.63826740 5.19047580
19.07755980 9.97737840 7.18959150
19.45133700 14.25905820 5.20939095
21.00178080 15.31868420 7.09138410
11.56517670 9.56893540 5.79156870
10.06714830 9.22176800 8.31257040
13.84714380 11.11101320 5.25095070
18.02722530 7.36813980 7.03754550
18.35202300 7.68273600 9.92747640
18.46338330 5.12642620 5.13195930
5.80715070 10.00779620 5.51944620
6.39683190 11.59766360 5.00031315
7.39199760 10.89849880 2.08489920
7.55211570 7.49899380 4.90435335
8.65926720 7.58434980 3.52484250
6.90674160 7.63530720 3.25030740
3.01042710 9.28034400 2.41422915
3.33120420 8.79700820 4.10100735
4.47381570 8.35117100 2.81517810
4.91980200 11.72585020 1.37445390
2.84049120 11.71148360 4.23822150
11.01247770 11.22652700 3.82647750
10.48300950 11.99588560 6.08086275
13.90664370 8.47290520 5.94903480
13.25018040 9.16884000 3.71581065
10.01676090 7.49800560 6.42226875
12.14107050 7.78892880 7.61549760
9.12231420 9.55255720 8.13701925
10.53809790 9.84623900 8.96601540
14.54535960 11.41338820 4.57302600
14.00837490 11.56871820 6.14182050
19.53727440 12.77398540 8.63366730
20.68327560 12.38531420 7.34752080
18.76036950 12.47315600 4.85225760
16.75205160 11.40322640 8.67216135
16.12105350 10.83644240 7.10833710
16.32135450 12.57862880 7.40472915
18.13005390 16.49782600 7.09644810
18.21247260 15.60468120 8.63846010
17.18943450 15.01003760 7.31682975
19.69701030 15.00548060 4.63794255
21.01710570 16.00772020 7.76854890
19.72317210 8.31463240 5.31805425
20.56046310 8.01059260 7.59917565
16.18086990 5.76389880 6.20709540
17.18935860 7.25111660 4.51968360
16.15356540 8.27324280 8.74600110
16.77531480 5.89820520 8.81817615
18.51933090 8.65212940 10.16454810
19.14435720 7.10139820 10.14726195
19.20597990 5.35052640 4.47695325
18.75017580 4.36550980 5.75230455
--------------------------------------------------------------------------------------------------------
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 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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 2382
Maximum index for augmentation-charges 1425 (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) : 0.1448528E+04 (-0.4419646E+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 = 13987.01284054
-Hartree energ DENC = -19504.64240036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80306216
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01237740
eigenvalues EBANDS = -1103.50753512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.52829680 eV
energy without entropy = 1448.51591940 energy(sigma->0) = 1448.52417100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224093E+04 (-0.1146982E+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 = 13987.01284054
-Hartree energ DENC = -19504.64240036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80306216
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05553914
eigenvalues EBANDS = -2327.64416055
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.43483312 eV
energy without entropy = 224.37929398 energy(sigma->0) = 224.41632007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5874897E+03 (-0.5843497E+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 = 13987.01284054
-Hartree energ DENC = -19504.64240036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80306216
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03411612
eigenvalues EBANDS = -2915.11246189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.05489124 eV
energy without entropy = -363.08900737 energy(sigma->0) = -363.06626328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7047438E+02 (-0.7024583E+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 = 13987.01284054
-Hartree energ DENC = -19504.64240036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80306216
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03987712
eigenvalues EBANDS = -2985.59260048
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52926884 eV
energy without entropy = -433.56914596 energy(sigma->0) = -433.54256121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1582419E+01 (-0.1579803E+01)
number of electron 184.0000020 magnetization
augmentation part 8.2909582 magnetization
Broyden mixing:
rms(total) = 0.42644E+01 rms(broyden)= 0.42620E+01
rms(prec ) = 0.44247E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.01284054
-Hartree energ DENC = -19504.64240036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.80306216
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04013862
eigenvalues EBANDS = -2987.17528053
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.11168739 eV
energy without entropy = -435.15182601 energy(sigma->0) = -435.12506693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4604040E+02 (-0.1482753E+02)
number of electron 184.0000023 magnetization
augmentation part 6.3951887 magnetization
Broyden mixing:
rms(total) = 0.20795E+01 rms(broyden)= 0.20787E+01
rms(prec ) = 0.21177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1513
1.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.01284054
-Hartree energ DENC = -19933.70963320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.13541051
PAW double counting = 10126.94041665 -9981.45504529
entropy T*S EENTRO = 0.05014194
eigenvalues EBANDS = -2532.28712736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.07129062 eV
energy without entropy = -389.12143255 energy(sigma->0) = -389.08800459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3491264E+01 (-0.1279081E+01)
number of electron 184.0000024 magnetization
augmentation part 6.1034868 magnetization
Broyden mixing:
rms(total) = 0.10417E+01 rms(broyden)= 0.10415E+01
rms(prec ) = 0.10672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
1.2900 1.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.01284054
-Hartree energ DENC = -20076.34707001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.35986765
PAW double counting = 15025.54474382 -14880.78469257
entropy T*S EENTRO = 0.04962930
eigenvalues EBANDS = -2393.65705098
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.58002667 eV
energy without entropy = -385.62965597 energy(sigma->0) = -385.59656977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1431118E+01 (-0.2792953E+00)
number of electron 184.0000025 magnetization
augmentation part 6.1990406 magnetization
Broyden mixing:
rms(total) = 0.43473E+00 rms(broyden)= 0.43466E+00
rms(prec ) = 0.45408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4565
2.2355 1.0670 1.0670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.01284054
-Hartree energ DENC = -20149.60768851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.36246907
PAW double counting = 17250.95571943 -17106.40741170
entropy T*S EENTRO = 0.03864557
eigenvalues EBANDS = -2322.74518876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14890877 eV
energy without entropy = -384.18755433 energy(sigma->0) = -384.16179062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5698191E+00 (-0.9359689E-01)
number of electron 184.0000026 magnetization
augmentation part 6.1765239 magnetization
Broyden mixing:
rms(total) = 0.12801E+00 rms(broyden)= 0.12784E+00
rms(prec ) = 0.14800E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3270
2.2877 1.0574 0.9814 0.9814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.01284054
-Hartree energ DENC = -20230.22051280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.39669365
PAW double counting = 18886.73359869 -18742.48312162
entropy T*S EENTRO = 0.04203361
eigenvalues EBANDS = -2245.30232734
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57908967 eV
energy without entropy = -383.62112328 energy(sigma->0) = -383.59310087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6339765E-01 (-0.5574899E-01)
number of electron 184.0000025 magnetization
augmentation part 6.1597155 magnetization
Broyden mixing:
rms(total) = 0.11373E+00 rms(broyden)= 0.11349E+00
rms(prec ) = 0.13033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1840
2.2801 1.2106 0.9477 0.9477 0.5341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.01284054
-Hartree energ DENC = -20250.58897835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.02124315
PAW double counting = 19000.43862608 -18856.17046638
entropy T*S EENTRO = 0.04756013
eigenvalues EBANDS = -2225.51822278
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51569202 eV
energy without entropy = -383.56325215 energy(sigma->0) = -383.53154540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3144694E-01 (-0.1775942E-01)
number of electron 184.0000025 magnetization
augmentation part 6.1591679 magnetization
Broyden mixing:
rms(total) = 0.92809E-01 rms(broyden)= 0.92619E-01
rms(prec ) = 0.10818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0751
2.2999 1.1873 0.9121 0.7883 0.7883 0.4748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.01284054
-Hartree energ DENC = -20259.31115762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18511267
PAW double counting = 19008.38639763 -18864.08632754
entropy T*S EENTRO = 0.05389829
eigenvalues EBANDS = -2216.96671463
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48424508 eV
energy without entropy = -383.53814337 energy(sigma->0) = -383.50221117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1017216E-01 (-0.9891446E-02)
number of electron 184.0000025 magnetization
augmentation part 6.1589796 magnetization
Broyden mixing:
rms(total) = 0.64387E-01 rms(broyden)= 0.64170E-01
rms(prec ) = 0.80495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1418
2.0602 2.0602 1.0839 1.0839 0.6527 0.6527 0.3989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.01284054
-Hartree energ DENC = -20264.64396836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29693315
PAW double counting = 19019.49221468 -18875.17846471
entropy T*S EENTRO = 0.04957271
eigenvalues EBANDS = -2211.74490652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47407291 eV
energy without entropy = -383.52364562 energy(sigma->0) = -383.49059715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2840223E-01 (-0.2587477E-02)
number of electron 184.0000025 magnetization
augmentation part 6.1581513 magnetization
Broyden mixing:
rms(total) = 0.40184E-01 rms(broyden)= 0.40090E-01
rms(prec ) = 0.53015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1579
2.3262 2.3262 1.0846 1.0846 0.7317 0.7317 0.6198 0.3580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.01284054
-Hartree energ DENC = -20285.86287457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63538621
PAW double counting = 18994.24643056 -18849.85785000
entropy T*S EENTRO = 0.04927354
eigenvalues EBANDS = -2190.91058255
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44567069 eV
energy without entropy = -383.49494423 energy(sigma->0) = -383.46209520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2178081E-02 (-0.1756167E-02)
number of electron 184.0000025 magnetization
augmentation part 6.1554682 magnetization
Broyden mixing:
rms(total) = 0.64447E-01 rms(broyden)= 0.64287E-01
rms(prec ) = 0.75047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
2.5593 2.5593 1.1062 1.1062 0.9371 0.6117 0.6117 0.4308 0.4308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.01284054
-Hartree energ DENC = -20297.99946014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83667825
PAW double counting = 18986.22381110 -18841.81210893
entropy T*S EENTRO = 0.05388262
eigenvalues EBANDS = -2179.00084163
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44349261 eV
energy without entropy = -383.49737522 energy(sigma->0) = -383.46145348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6771125E-02 (-0.5291987E-02)
number of electron 184.0000025 magnetization
augmentation part 6.1543443 magnetization
Broyden mixing:
rms(total) = 0.25088E-01 rms(broyden)= 0.24741E-01
rms(prec ) = 0.33227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1788
3.0616 2.5483 1.1011 1.1011 1.0094 0.8655 0.6425 0.6425 0.4083 0.4083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.01284054
-Hartree energ DENC = -20308.60061748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99924565
PAW double counting = 18978.82155519 -18834.39028596
entropy T*S EENTRO = 0.04889841
eigenvalues EBANDS = -2168.57006343
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43672148 eV
energy without entropy = -383.48561989 energy(sigma->0) = -383.45302095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5988152E-02 (-0.6750181E-03)
number of electron 184.0000025 magnetization
augmentation part 6.1525922 magnetization
Broyden mixing:
rms(total) = 0.13432E-01 rms(broyden)= 0.13419E-01
rms(prec ) = 0.19661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2385
3.5083 2.5248 1.3282 1.3282 0.9998 0.9998 0.9179 0.6025 0.6025 0.4059
0.4059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.01284054
-Hartree energ DENC = -20320.40205540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14138749
PAW double counting = 18956.51594540 -18812.07154087
entropy T*S EENTRO = 0.04931013
eigenvalues EBANDS = -2156.93030251
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44270963 eV
energy without entropy = -383.49201977 energy(sigma->0) = -383.45914634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1195498E-01 (-0.5384029E-03)
number of electron 184.0000025 magnetization
augmentation part 6.1508548 magnetization
Broyden mixing:
rms(total) = 0.17010E-01 rms(broyden)= 0.16975E-01
rms(prec ) = 0.20421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2581
3.9513 2.5093 1.8816 1.0987 1.0987 0.9764 0.8082 0.8082 0.5840 0.5840
0.3985 0.3985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.01284054
-Hartree energ DENC = -20329.84754797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21180219
PAW double counting = 18935.13754205 -18790.68859960
entropy T*S EENTRO = 0.04864480
eigenvalues EBANDS = -2147.57105221
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45466461 eV
energy without entropy = -383.50330941 energy(sigma->0) = -383.47087954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6818368E-02 (-0.1970373E-03)
number of electron 184.0000025 magnetization
augmentation part 6.1515344 magnetization
Broyden mixing:
rms(total) = 0.13654E-01 rms(broyden)= 0.13570E-01
rms(prec ) = 0.15964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3105
4.6847 2.4625 2.0668 1.1472 1.1472 1.1107 1.1107 0.7028 0.7028 0.5558
0.5558 0.3950 0.3950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.01284054
-Hartree energ DENC = -20334.71502659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24098785
PAW double counting = 18927.45090245 -18783.00081580
entropy T*S EENTRO = 0.05000649
eigenvalues EBANDS = -2142.74208352
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46148298 eV
energy without entropy = -383.51148947 energy(sigma->0) = -383.47815181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7612003E-02 (-0.8743406E-04)
number of electron 184.0000025 magnetization
augmentation part 6.1514990 magnetization
Broyden mixing:
rms(total) = 0.74100E-02 rms(broyden)= 0.73894E-02
rms(prec ) = 0.89246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3593
5.3137 2.5004 2.5004 1.1944 1.1944 1.0391 1.0159 1.0159 0.6737 0.6737
0.5593 0.5593 0.3950 0.3950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.01284054
-Hartree energ DENC = -20338.61209736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25536123
PAW double counting = 18926.19078548 -18781.73735492
entropy T*S EENTRO = 0.04939006
eigenvalues EBANDS = -2138.86972561
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46909498 eV
energy without entropy = -383.51848504 energy(sigma->0) = -383.48555833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7189283E-02 (-0.5378311E-04)
number of electron 184.0000025 magnetization
augmentation part 6.1514034 magnetization
Broyden mixing:
rms(total) = 0.56950E-02 rms(broyden)= 0.56852E-02
rms(prec ) = 0.67763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3935
5.7195 2.7226 2.4510 1.3679 1.3679 1.2333 1.0265 1.0265 0.7636 0.6610
0.6610 0.5558 0.5558 0.3947 0.3947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.01284054
-Hartree energ DENC = -20340.92355820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25937990
PAW double counting = 18928.81046574 -18784.35808983
entropy T*S EENTRO = 0.04945683
eigenvalues EBANDS = -2136.56848484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47628426 eV
energy without entropy = -383.52574109 energy(sigma->0) = -383.49276987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6276440E-02 (-0.3886639E-04)
number of electron 184.0000025 magnetization
augmentation part 6.1511426 magnetization
Broyden mixing:
rms(total) = 0.51568E-02 rms(broyden)= 0.51383E-02
rms(prec ) = 0.58644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4948
6.7545 3.2973 2.3197 2.1751 1.2600 1.2600 1.0459 1.0459 0.7127 0.7127
0.6964 0.6964 0.5751 0.5751 0.3951 0.3951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.01284054
-Hartree energ DENC = -20341.96325971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25180751
PAW double counting = 18933.71191897 -18789.25928937
entropy T*S EENTRO = 0.04906633
eigenvalues EBANDS = -2135.52735056
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48256070 eV
energy without entropy = -383.53162703 energy(sigma->0) = -383.49891615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5557820E-02 (-0.3290652E-04)
number of electron 184.0000025 magnetization
augmentation part 6.1510506 magnetization
Broyden mixing:
rms(total) = 0.25708E-02 rms(broyden)= 0.25680E-02
rms(prec ) = 0.29254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5013
7.1013 3.5003 2.3376 2.3376 1.0773 1.0773 1.1309 1.1309 0.9148 0.9148
0.6893 0.6893 0.6833 0.5736 0.5736 0.3950 0.3950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.01284054
-Hartree energ DENC = -20342.94042690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24400170
PAW double counting = 18939.14417017 -18794.69067737
entropy T*S EENTRO = 0.04923896
eigenvalues EBANDS = -2134.54897121
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48811852 eV
energy without entropy = -383.53735748 energy(sigma->0) = -383.50453151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1420945E-02 (-0.9367890E-05)
number of electron 184.0000025 magnetization
augmentation part 6.1511650 magnetization
Broyden mixing:
rms(total) = 0.13409E-02 rms(broyden)= 0.13353E-02
rms(prec ) = 0.16420E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4995
7.3738 3.5515 2.3154 2.3154 1.1562 1.1562 1.1870 1.1870 0.9897 0.9897
0.7858 0.6931 0.6931 0.6607 0.5732 0.5732 0.3950 0.3950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.01284054
-Hartree energ DENC = -20343.10865358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24095194
PAW double counting = 18939.01724170 -18794.56307475
entropy T*S EENTRO = 0.04925411
eigenvalues EBANDS = -2134.37980503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48953947 eV
energy without entropy = -383.53879358 energy(sigma->0) = -383.50595750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1310000E-02 (-0.4629413E-05)
number of electron 184.0000025 magnetization
augmentation part 6.1512383 magnetization
Broyden mixing:
rms(total) = 0.11692E-02 rms(broyden)= 0.11673E-02
rms(prec ) = 0.13975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5207
7.5995 3.7934 2.3716 2.3716 1.4445 1.4445 1.0079 1.0079 0.9944 0.9944
0.9067 0.9067 0.6981 0.6981 0.7170 0.5735 0.5735 0.3950 0.3950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.01284054
-Hartree energ DENC = -20343.16378944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23756574
PAW double counting = 18937.89425999 -18793.44000253
entropy T*S EENTRO = 0.04923428
eigenvalues EBANDS = -2134.32266363
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49084947 eV
energy without entropy = -383.54008375 energy(sigma->0) = -383.50726089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1050383E-02 (-0.3340617E-05)
number of electron 184.0000025 magnetization
augmentation part 6.1511876 magnetization
Broyden mixing:
rms(total) = 0.10044E-02 rms(broyden)= 0.10036E-02
rms(prec ) = 0.11569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5721
7.9356 4.3459 2.5266 2.5266 1.6851 1.2713 1.2713 1.0752 1.0752 1.0682
1.0682 0.7046 0.7046 0.8055 0.7196 0.7196 0.5745 0.5745 0.3950 0.3950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.01284054
-Hartree energ DENC = -20343.26071070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23693268
PAW double counting = 18938.08652851 -18793.63254608
entropy T*S EENTRO = 0.04924991
eigenvalues EBANDS = -2134.22590031
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49189985 eV
energy without entropy = -383.54114976 energy(sigma->0) = -383.50831649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.6084305E-03 (-0.2226321E-05)
number of electron 184.0000025 magnetization
augmentation part 6.1511331 magnetization
Broyden mixing:
rms(total) = 0.94573E-03 rms(broyden)= 0.94545E-03
rms(prec ) = 0.10571E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6210
8.1684 4.9742 2.6553 2.6553 1.8404 1.5011 1.0690 1.0690 1.1906 1.1906
1.1434 0.9162 0.9162 0.6967 0.6967 0.7103 0.7103 0.5741 0.5741 0.3950
0.3950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.01284054
-Hartree energ DENC = -20343.31647540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23601030
PAW double counting = 18938.13942104 -18793.68558460
entropy T*S EENTRO = 0.04926081
eigenvalues EBANDS = -2134.16968657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49250828 eV
energy without entropy = -383.54176909 energy(sigma->0) = -383.50892855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3463541E-03 (-0.1115330E-05)
number of electron 184.0000025 magnetization
augmentation part 6.1511138 magnetization
Broyden mixing:
rms(total) = 0.50241E-03 rms(broyden)= 0.50188E-03
rms(prec ) = 0.56883E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6471
8.3683 5.3530 2.8898 2.4261 2.1258 1.5377 1.5377 1.0784 1.0784 1.1428
1.1428 1.0080 1.0080 0.6985 0.6985 0.7577 0.7234 0.7234 0.5741 0.5741
0.3950 0.3950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.01284054
-Hartree energ DENC = -20343.34099949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23568082
PAW double counting = 18937.79694704 -18793.34321648
entropy T*S EENTRO = 0.04925265
eigenvalues EBANDS = -2134.14506532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49285464 eV
energy without entropy = -383.54210728 energy(sigma->0) = -383.50927218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1276549E-03 (-0.5489218E-06)
number of electron 184.0000025 magnetization
augmentation part 6.1511076 magnetization
Broyden mixing:
rms(total) = 0.16495E-03 rms(broyden)= 0.16186E-03
rms(prec ) = 0.20733E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6858
8.5168 5.7414 3.2321 2.5481 2.2264 1.7672 1.7672 1.0764 1.0764 1.0930
1.0930 1.0353 1.0353 0.9688 0.6984 0.6984 0.3950 0.3950 0.5741 0.5741
0.8273 0.7167 0.7167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.01284054
-Hartree energ DENC = -20343.36795441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23580054
PAW double counting = 18937.67579524 -18793.22207798
entropy T*S EENTRO = 0.04925003
eigenvalues EBANDS = -2134.11834185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49298229 eV
energy without entropy = -383.54223232 energy(sigma->0) = -383.50939897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8267102E-04 (-0.3365047E-06)
number of electron 184.0000025 magnetization
augmentation part 6.1511103 magnetization
Broyden mixing:
rms(total) = 0.23858E-03 rms(broyden)= 0.23795E-03
rms(prec ) = 0.25967E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6559
8.5608 5.7473 3.1719 2.5458 1.9337 1.9337 1.8654 1.0553 1.0553 1.0811
1.0811 1.1437 1.0937 1.0937 0.6992 0.6992 0.8044 0.8044 0.7167 0.7167
0.5741 0.5741 0.3950 0.3950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.01284054
-Hartree energ DENC = -20343.38632796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23590869
PAW double counting = 18937.48759004 -18793.03386861
entropy T*S EENTRO = 0.04925192
eigenvalues EBANDS = -2134.10016518
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49306496 eV
energy without entropy = -383.54231688 energy(sigma->0) = -383.50948227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1563264E-04 (-0.1025972E-06)
number of electron 184.0000025 magnetization
augmentation part 6.1511047 magnetization
Broyden mixing:
rms(total) = 0.30244E-03 rms(broyden)= 0.30223E-03
rms(prec ) = 0.32938E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6980
8.6357 5.8542 3.2941 2.4777 2.1645 2.1645 1.7364 1.7364 1.3628 1.3628
1.0655 1.0655 1.0172 1.0172 0.9812 0.9812 0.6986 0.6986 0.3950 0.3950
0.5741 0.5741 0.7802 0.7090 0.7090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.01284054
-Hartree energ DENC = -20343.39180743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23594531
PAW double counting = 18937.56219644 -18793.10846891
entropy T*S EENTRO = 0.04925553
eigenvalues EBANDS = -2134.09474769
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49308059 eV
energy without entropy = -383.54233613 energy(sigma->0) = -383.50949911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.3768622E-04 (-0.1608489E-06)
number of electron 184.0000025 magnetization
augmentation part 6.1510989 magnetization
Broyden mixing:
rms(total) = 0.15440E-03 rms(broyden)= 0.15420E-03
rms(prec ) = 0.16706E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7140
8.6947 6.3734 3.8488 2.6870 2.1996 2.1996 2.1520 1.2751 1.2751 1.0586
1.0586 1.2046 1.2046 1.0086 1.0086 1.0166 0.3950 0.3950 0.5741 0.5741
0.6986 0.6986 0.7938 0.7133 0.7133 0.7435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.01284054
-Hartree energ DENC = -20343.40375134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23605252
PAW double counting = 18937.63365147 -18793.17993644
entropy T*S EENTRO = 0.04925310
eigenvalues EBANDS = -2134.08293373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49311828 eV
energy without entropy = -383.54237138 energy(sigma->0) = -383.50953598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8989942E-05 (-0.6068595E-07)
number of electron 184.0000025 magnetization
augmentation part 6.1510989 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13987.01284054
-Hartree energ DENC = -20343.40504978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23601441
PAW double counting = 18937.59728735 -18793.14356607
entropy T*S EENTRO = 0.04925472
eigenvalues EBANDS = -2134.08161403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49312727 eV
energy without entropy = -383.54238199 energy(sigma->0) = -383.50954551
--------------------------------------------------------------------------------------------------------
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 -57.5930 2 -57.4047 3 -57.9739 4 -57.6491 5 -57.5797
6 -58.0240 7 -93.0712 8 -93.5218 9 -93.0513 10 -92.7892
11 -92.7766 12 -93.1861 13 -93.5778 14 -93.1442 15 -92.7888
16 -92.8591 17 -79.3690 18 -79.7130 19 -80.4294 20 -80.2562
21 -79.5032 22 -79.8332 23 -80.4866 24 -80.2886 25 -71.9846
26 -72.2228 27 -72.2724 28 -71.9586 29 -72.1984 30 -72.3014
31 -41.7204 32 -41.6283 33 -43.4359 34 -41.2077 35 -41.1609
36 -41.2679 37 -41.7676 38 -41.7997 39 -41.7332 40 -44.7380
41 -44.6885 42 -39.7842 43 -39.7864 44 -39.7165 45 -39.8120
46 -39.6932 47 -39.8244 48 -42.9311 49 -42.9157 50 -42.9113
51 -43.0109 52 -41.7778 53 -41.6861 54 -43.5315 55 -41.3917
56 -41.3358 57 -41.4673 58 -41.8097 59 -41.8433 60 -41.7915
61 -44.7933 62 -44.7662 63 -39.8673 64 -39.8353 65 -39.8022
66 -39.7477 67 -39.8012 68 -39.8215 69 -42.9863 70 -43.0479
71 -43.0382 72 -42.9818
E-fermi : -5.2020 XC(G=0): -1.0373 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0494 2.00000
2 -25.0055 2.00000
3 -24.5086 2.00000
4 -24.4562 2.00000
5 -24.1634 2.00000
6 -24.0562 2.00000
7 -23.6571 2.00000
8 -23.5296 2.00000
9 -20.5287 2.00000
10 -20.5266 2.00000
11 -20.3469 2.00000
12 -20.3340 2.00000
13 -19.6006 2.00000
14 -19.5470 2.00000
15 -17.2953 2.00000
16 -17.2323 2.00000
17 -16.8098 2.00000
18 -16.7051 2.00000
19 -16.4109 2.00000
20 -16.2770 2.00000
21 -13.7184 2.00000
22 -13.5965 2.00000
23 -13.3769 2.00000
24 -13.2460 2.00000
25 -12.8182 2.00000
26 -12.7728 2.00000
27 -12.5574 2.00000
28 -12.5126 2.00000
29 -12.2704 2.00000
30 -12.1661 2.00000
31 -11.7079 2.00000
32 -11.6450 2.00000
33 -11.4395 2.00000
34 -11.3981 2.00000
35 -11.3370 2.00000
36 -11.2842 2.00000
37 -10.5656 2.00000
38 -10.5315 2.00000
39 -10.2395 2.00000
40 -10.1904 2.00000
41 -10.0029 2.00000
42 -9.9341 2.00000
43 -9.8542 2.00000
44 -9.7928 2.00000
45 -9.6619 2.00000
46 -9.6317 2.00000
47 -9.5575 2.00000
48 -9.5022 2.00000
49 -9.4617 2.00000
50 -9.3907 2.00000
51 -9.2885 2.00000
52 -9.1771 2.00000
53 -9.1469 2.00000
54 -9.0933 2.00000
55 -9.0745 2.00000
56 -8.9494 2.00000
57 -8.7981 2.00000
58 -8.7267 2.00000
59 -8.6458 2.00000
60 -8.6379 2.00000
61 -8.4859 2.00000
62 -8.4446 2.00000
63 -8.2374 2.00000
64 -8.1918 2.00000
65 -8.1116 2.00000
66 -8.0867 2.00000
67 -7.9379 2.00000
68 -7.9320 2.00000
69 -7.8418 2.00000
70 -7.8021 2.00000
71 -7.5451 2.00000
72 -7.4786 2.00000
73 -7.4320 2.00000
74 -7.3538 2.00000
75 -7.1934 2.00000
76 -7.0940 2.00000
77 -7.0671 2.00000
78 -7.0233 2.00000
79 -6.8735 2.00000
80 -6.8549 2.00000
81 -6.7680 2.00000
82 -6.7361 2.00000
83 -6.6988 2.00000
84 -6.5712 2.00000
85 -6.1058 2.00000
86 -6.0539 2.00000
87 -5.9600 2.00000
88 -5.9053 2.00001
89 -5.4111 2.05838
90 -5.3866 2.03026
91 -5.3729 2.00527
92 -5.3382 1.90608
93 -0.8283 -0.00000
94 -0.7702 -0.00000
95 -0.3755 -0.00000
96 -0.3361 -0.00000
97 -0.2022 -0.00000
98 -0.1059 -0.00000
99 -0.0598 -0.00000
100 -0.0406 -0.00000
101 0.1455 0.00000
102 0.2422 0.00000
103 0.2875 0.00000
104 0.3314 0.00000
105 0.3766 0.00000
106 0.4080 0.00000
107 0.5106 0.00000
108 0.5225 0.00000
109 0.5468 0.00000
110 0.6025 0.00000
111 0.6338 0.00000
112 0.6598 0.00000
113 0.6734 0.00000
114 0.6985 0.00000
115 0.7494 0.00000
116 0.7656 0.00000
117 0.8048 0.00000
118 0.8129 0.00000
119 0.8319 0.00000
120 0.8428 0.00000
121 0.9076 0.00000
122 0.9220 0.00000
123 0.9243 0.00000
124 1.0430 0.00000
125 1.0511 0.00000
126 1.0803 0.00000
127 1.0952 0.00000
128 1.1137 0.00000
129 1.1514 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.537 18.000 0.002 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.002 -4.317 0.002 -0.003 8.447 -0.003 0.005
0.003 0.004 0.002 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.311 0.005 -0.002 8.436
-0.004 -0.005 8.447 -0.003 0.005 -18.664 0.005 -0.010
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.655 0.003
0.003 0.004 0.005 -0.002 8.436 -0.010 0.003 -18.642
total augmentation occupancy for first ion, spin component: 1
7.264 -3.079 0.097 0.202 -0.032 0.014 0.031 -0.005
-3.079 1.333 -0.073 -0.160 0.031 -0.008 -0.018 0.003
0.097 -0.073 1.593 -0.001 -0.005 0.138 -0.003 0.006
0.202 -0.160 -0.001 1.588 0.001 -0.003 0.131 -0.002
-0.032 0.031 -0.005 0.001 1.601 0.006 -0.002 0.125
0.014 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.005 0.003 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 5032.38434 3714.13342 5240.48242 606.79206 -443.59993 1357.99078
Hartree 7026.91962 5839.72778 7476.75383 509.97921 -374.20619 1318.31770
E(xc) -723.91285 -724.12587 -723.94267 0.29402 -0.30404 -0.08970
Local -14051.49555-11541.93157-14684.53565 -1109.15525 796.42147 -2678.98093
n-local -65.62612 -62.97892 -64.81111 -0.42388 -0.04512 -1.94442
augment 11.00926 10.20585 10.07894 -0.32946 1.45177 0.01078
Kinetic 2747.16577 2741.71447 2722.02583 -7.18099 20.54202 4.45045
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.7927770 -10.4921070 -11.1856731 -0.0242908 0.2599737 -0.2453340
in kB -1.9213270 -1.8678018 -1.9912702 -0.0043242 0.0462804 -0.0436743
external PRESSURE = -1.9267996 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
-----------------------------------------------------------------------------------------------
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0.538E+02 0.182E+03 0.261E+02 -.535E+02 -.179E+03 -.258E+02 -.354E+00 -.314E+01 -.307E+00 0.106E-03 0.802E-04 0.698E-04
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-.369E+02 -.613E+02 0.750E+02 0.400E+02 0.681E+02 -.779E+02 -.312E+01 -.676E+01 0.296E+01 0.675E-04 0.120E-03 -.694E-04
0.159E+02 -.426E+01 -.807E+02 -.160E+02 0.333E+01 0.860E+02 0.121E+00 0.923E+00 -.530E+01 -.987E-05 0.555E-05 0.908E-05
0.441E+02 0.259E+02 0.632E+01 -.474E+02 -.296E+02 -.866E+01 0.318E+01 0.371E+01 0.236E+01 -.237E-05 0.283E-05 0.159E-04
0.419E+02 -.638E+02 -.915E+01 -.441E+02 0.686E+02 0.827E+01 0.219E+01 -.478E+01 0.873E+00 -.667E-05 -.111E-04 0.189E-04
0.113E+02 -.816E+02 0.142E+02 -.115E+02 0.865E+02 -.163E+02 0.166E+00 -.491E+01 0.216E+01 -.506E-05 -.434E-04 0.231E-04
0.450E+01 -.352E+02 -.733E+02 -.426E+01 0.357E+02 0.786E+02 -.219E+00 -.568E+00 -.531E+01 -.692E-05 -.232E-04 0.401E-04
0.624E+02 -.143E+02 -.468E+00 -.671E+02 0.120E+02 -.631E+00 0.475E+01 0.231E+01 0.110E+01 0.125E-05 -.249E-04 0.196E-04
-.356E+02 -.882E+02 0.868E+02 0.377E+02 0.944E+02 -.917E+02 -.208E+01 -.622E+01 0.503E+01 0.107E-04 -.608E-05 -.566E-04
-.373E+02 -.896E+02 -.721E+02 0.377E+02 0.958E+02 0.780E+02 -.382E+00 -.603E+01 -.582E+01 -.132E-04 -.306E-04 0.200E-04
-.457E+02 0.148E+02 0.511E+02 0.464E+02 -.150E+02 -.540E+02 -.697E+00 0.156E+00 0.295E+01 0.112E-04 0.247E-04 -.901E-07
-.707E+02 0.255E+02 -.191E+02 0.731E+02 -.263E+02 0.208E+02 -.243E+01 0.837E+00 -.171E+01 -.742E-05 0.176E-04 -.162E-04
0.381E+02 0.426E+02 -.418E+00 -.407E+02 -.439E+02 0.140E+01 0.264E+01 0.130E+01 -.970E+00 -.383E-04 0.123E-04 0.435E-05
0.764E+01 0.660E+00 0.516E+02 -.817E+01 0.108E+01 -.540E+02 0.556E+00 -.178E+01 0.246E+01 -.186E-04 0.280E-04 -.615E-05
0.385E+02 -.289E+01 -.274E+02 -.408E+02 0.489E+01 0.276E+02 0.233E+01 -.200E+01 -.277E+00 -.170E-04 0.112E-04 -.936E-05
0.185E+02 0.565E+02 -.251E+02 -.196E+02 -.593E+02 0.255E+02 0.105E+01 0.285E+01 -.441E+00 -.530E-05 0.117E-04 -.304E-04
-.257E+02 -.584E+02 -.557E+02 0.269E+02 0.656E+02 0.575E+02 -.113E+01 -.700E+01 -.178E+01 0.797E-05 0.988E-04 -.691E-05
-.750E+02 0.577E+02 -.463E+02 0.811E+02 -.623E+02 0.481E+02 -.579E+01 0.433E+01 -.170E+01 0.681E-04 -.385E-04 -.168E-04
-.702E+02 0.112E+02 0.644E+02 0.755E+02 -.963E+01 -.692E+02 -.522E+01 -.157E+01 0.476E+01 0.334E-04 0.381E-04 -.828E-05
-.343E+02 0.828E+02 -.327E+02 0.361E+02 -.879E+02 0.368E+02 -.190E+01 0.531E+01 -.423E+01 0.962E-05 0.784E-05 0.331E-04
-----------------------------------------------------------------------------------------------
0.388E+02 -.607E+02 -.347E+02 0.547E-12 -.426E-13 0.270E-12 -.389E+02 0.607E+02 0.347E+02 -.140E-04 -.132E-02 0.229E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.15407 10.58121 4.64346 0.048838 -0.035006 0.005390
7.70938 7.97100 3.92406 -0.009490 -0.048366 0.007681
3.80197 9.14859 3.16900 -0.000742 0.012724 0.001922
19.65742 12.74740 7.53774 0.029457 0.023657 0.017811
16.76526 11.58789 7.58771 -0.001206 -0.011837 -0.020161
18.15244 15.49153 7.54376 -0.007772 -0.013450 -0.023644
7.76881 9.83384 4.02581 0.088296 -0.038835 -0.063039
4.74933 10.74259 3.43347 0.019996 -0.030638 0.024146
10.52061 10.82510 5.16772 -0.028795 -0.126754 -0.016266
13.18726 9.51814 5.16118 0.030883 0.071473 0.082545
10.95769 8.48008 7.03391 -0.076081 -0.023369 -0.072525
18.47128 11.46666 6.83491 0.009194 0.077382 -0.030179
19.57757 14.47933 6.86763 0.002963 0.062706 -0.034056
19.38336 8.41751 6.77710 0.108382 -0.035594 -0.132440
17.44356 6.38689 5.71253 -0.243540 0.106956 -0.189214
17.27360 7.29444 8.61970 0.293843 -0.010281 0.464756
8.14249 10.47154 2.54651 0.053564 0.013671 0.008776
8.98112 10.23790 5.07877 -0.092015 0.018603 -0.005747
5.47614 11.25057 2.01390 -0.039637 0.084348 -0.077227
3.69486 11.96325 3.85410 -0.064974 0.008000 0.011898
18.37119 11.63827 5.19048 0.009939 0.005617 0.031653
19.07756 9.97738 7.18959 -0.039895 -0.009818 0.025276
19.45134 14.25906 5.20939 0.000682 0.054938 -0.003829
21.00178 15.31868 7.09138 -0.002270 -0.128493 -0.101980
11.56518 9.56894 5.79157 -0.054351 -0.045015 0.049163
10.06715 9.22177 8.31257 0.118218 0.060951 0.061972
13.84714 11.11101 5.25095 0.110776 0.050968 -0.163152
18.02723 7.36814 7.03755 0.003744 0.052161 0.069436
18.35202 7.68274 9.92748 -0.686672 -0.016015 -0.438253
18.46338 5.12643 5.13196 0.084469 -0.252568 0.195499
5.80715 10.00780 5.51945 -0.009748 0.020968 0.043455
6.39683 11.59766 5.00031 -0.032315 0.009823 0.016682
7.39200 10.89850 2.08490 -0.035073 -0.016770 0.013910
7.55212 7.49899 4.90435 -0.020445 0.016990 0.047686
8.65927 7.58435 3.52484 0.009455 0.024101 -0.023442
6.90674 7.63531 3.25031 -0.009973 -0.007373 -0.017744
3.01043 9.28034 2.41423 0.010084 -0.018631 0.018184
3.33120 8.79701 4.10101 -0.000693 -0.004814 -0.019144
4.47382 8.35117 2.81518 -0.021617 0.011426 0.007683
4.91980 11.72585 1.37445 0.039908 -0.035718 0.041310
2.84049 11.71148 4.23822 0.036926 0.013333 -0.019960
11.01248 11.22653 3.82648 0.040405 0.034197 -0.087737
10.48301 11.99589 6.08086 -0.013018 0.082453 0.076973
13.90664 8.47291 5.94903 0.028177 -0.044403 0.019688
13.25018 9.16884 3.71581 -0.017888 -0.024806 -0.089267
10.01676 7.49801 6.42227 0.006271 -0.010951 -0.003967
12.14107 7.78893 7.61550 0.010010 0.021587 0.021362
9.12231 9.55256 8.13702 -0.069699 -0.007358 -0.037539
10.53810 9.84624 8.96602 -0.007385 -0.038138 -0.020797
14.54536 11.41339 4.57303 -0.044131 -0.051513 -0.013413
14.00837 11.56872 6.14182 -0.021341 0.024931 0.146987
19.53727 12.77399 8.63367 0.008874 0.013735 0.032506
20.68328 12.38531 7.34752 0.002341 -0.023903 -0.009113
18.76037 12.47316 4.85226 -0.026954 -0.028396 0.035133
16.75205 11.40323 8.67216 0.048669 -0.008949 -0.011093
16.12105 10.83644 7.10834 -0.061736 -0.025596 0.011546
16.32135 12.57863 7.40473 0.002614 0.006992 -0.005154
18.13005 16.49783 7.09645 0.007200 -0.006593 0.020592
18.21247 15.60468 8.63846 0.015060 0.003445 -0.032256
17.18943 15.01004 7.31683 -0.008378 -0.006530 0.003224
19.69701 15.00548 4.63794 -0.014251 -0.046614 0.043158
21.01711 16.00772 7.76855 0.000474 0.106943 0.104921
19.72317 8.31463 5.31805 -0.001311 0.007225 0.100654
20.56046 8.01059 7.59918 -0.018217 -0.001134 -0.017100
16.18087 5.76390 6.20710 0.019862 -0.008108 0.012240
17.18936 7.25112 4.51968 0.029489 -0.033027 0.059442
16.15357 8.27324 8.74600 0.001137 -0.002788 -0.050354
16.77531 5.89821 8.81818 0.015952 0.064985 -0.043292
18.51933 8.65213 10.16455 0.074767 0.163240 0.068723
19.14436 7.10140 10.14726 0.344004 -0.203170 0.082789
19.20598 5.35053 4.47695 0.074738 0.013636 -0.073124
18.75018 4.36551 5.75230 -0.058050 0.137157 -0.140566
-----------------------------------------------------------------------------------
total drift: -0.038724 -0.022428 0.026370
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4931272708 eV
energy without entropy= -383.5423819892 energy(sigma->0) = -383.50954551
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.493 0.013 2.178
2 0.672 1.506 0.017 2.195
3 0.671 1.503 0.017 2.192
4 0.672 1.494 0.013 2.179
5 0.672 1.505 0.017 2.195
6 0.671 1.503 0.017 2.192
7 0.667 0.959 0.333 1.958
8 0.672 0.959 0.319 1.950
9 0.678 0.964 0.267 1.910
10 0.679 0.987 0.240 1.906
11 0.679 0.981 0.234 1.894
12 0.666 0.960 0.336 1.962
13 0.672 0.958 0.317 1.947
14 0.673 0.965 0.275 1.913
15 0.679 0.984 0.239 1.902
16 0.678 0.973 0.233 1.884
17 1.243 2.951 0.010 4.204
18 1.235 2.971 0.005 4.211
19 1.242 2.953 0.010 4.204
20 1.245 2.944 0.010 4.199
21 1.243 2.948 0.010 4.202
22 1.234 2.978 0.005 4.217
23 1.242 2.951 0.010 4.203
24 1.245 2.946 0.010 4.201
25 0.974 2.195 0.006 3.174
26 0.965 2.232 0.014 3.211
27 0.964 2.236 0.014 3.214
28 0.975 2.200 0.006 3.181
29 0.960 2.243 0.014 3.217
30 0.965 2.232 0.014 3.211
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.153
43 0.153 0.001 0.000 0.154
44 0.152 0.001 0.000 0.152
45 0.152 0.001 0.000 0.153
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.156 0.006 0.000 0.162
63 0.151 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.151 0.001 0.000 0.152
69 0.162 0.004 0.000 0.167
70 0.164 0.004 0.000 0.168
71 0.161 0.004 0.000 0.166
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.11 55.78 3.03 91.92
total amount of memory used by VASP MPI-rank0 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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): 688.510
User time (sec): 621.814
System time (sec): 66.696
Elapsed time (sec): 691.793
Maximum memory used (kb): 1305248.
Average memory used (kb): N/A
Minor page faults: 354901
Major page faults: 0
Voluntary context switches: 12456