./iterations/neb0_image07_iter8_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
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 2024.09.28 23:55:07
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 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.270 0.396 0.282- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.140 0.455 0.232- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.642 0.640 0.481- 53 1.10 52 1.10 13 1.86 12 1.86
5 0.548 0.583 0.487- 55 1.08 56 1.09 57 1.11 12 1.83
6 0.592 0.777 0.481- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.272 0.489 0.289- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.172 0.535 0.250- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.364 0.538 0.365- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.451 0.473 0.364- 45 1.47 44 1.51 25 1.72 27 1.73
11 0.378 0.422 0.490- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.603 0.576 0.435- 22 1.64 21 1.67 5 1.83 4 1.86
13 0.640 0.726 0.437- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.633 0.423 0.430- 64 1.49 63 1.50 22 1.65 28 1.73
15 0.568 0.321 0.360- 65 1.49 66 1.50 30 1.72 28 1.76
16 0.563 0.368 0.554- 67 1.49 68 1.49 29 1.73 28 1.75
17 0.285 0.522 0.192- 33 0.98 7 1.65
18 0.312 0.510 0.360- 9 1.65 7 1.65
19 0.196 0.561 0.156- 40 0.97 8 1.68
20 0.136 0.596 0.277- 41 0.97 8 1.67
21 0.600 0.584 0.324- 54 0.99 12 1.67
22 0.622 0.501 0.458- 12 1.64 14 1.65
23 0.635 0.715 0.326- 61 0.97 13 1.68
24 0.687 0.768 0.452- 62 0.97 13 1.66
25 0.398 0.476 0.407- 10 1.72 9 1.75 11 1.76
26 0.349 0.459 0.575- 48 1.02 49 1.02 11 1.72
27 0.471 0.554 0.366- 51 1.02 50 1.03 10 1.73
28 0.588 0.371 0.449- 14 1.73 16 1.75 15 1.76
29 0.598 0.386 0.641- 69 1.02 70 1.02 16 1.73
30 0.603 0.259 0.322- 72 1.01 71 1.01 15 1.72
31 0.207 0.498 0.390- 1 1.10
32 0.226 0.577 0.355- 1 1.10
33 0.259 0.543 0.161- 17 0.98
34 0.265 0.373 0.348- 2 1.10
35 0.302 0.377 0.256- 2 1.10
36 0.243 0.379 0.238- 2 1.10
37 0.113 0.461 0.182- 3 1.10
38 0.124 0.437 0.295- 3 1.10
39 0.162 0.415 0.209- 3 1.10
40 0.178 0.584 0.113- 19 0.97
41 0.108 0.584 0.303- 20 0.97
42 0.380 0.559 0.276- 9 1.49
43 0.363 0.597 0.426- 9 1.49
44 0.477 0.422 0.418- 10 1.51
45 0.455 0.456 0.269- 10 1.47
46 0.347 0.372 0.449- 11 1.49
47 0.417 0.387 0.529- 11 1.49
48 0.317 0.476 0.564- 26 1.02
49 0.365 0.490 0.619- 26 1.02
50 0.497 0.569 0.327- 27 1.03
51 0.477 0.576 0.426- 27 1.02
52 0.638 0.641 0.554- 4 1.10
53 0.676 0.621 0.469- 4 1.10
54 0.612 0.626 0.302- 21 0.99
55 0.546 0.572 0.557- 5 1.08
56 0.529 0.544 0.456- 5 1.09
57 0.532 0.631 0.472- 5 1.11
58 0.591 0.827 0.452- 6 1.10
59 0.594 0.782 0.554- 6 1.10
60 0.560 0.753 0.466- 6 1.10
61 0.643 0.753 0.288- 23 0.97
62 0.688 0.803 0.497- 24 0.97
63 0.644 0.418 0.333- 14 1.50
64 0.672 0.403 0.485- 14 1.49
65 0.526 0.290 0.393- 15 1.49
66 0.560 0.365 0.280- 15 1.50
67 0.526 0.417 0.561- 16 1.49
68 0.546 0.298 0.567- 16 1.49
69 0.605 0.435 0.657- 29 1.02
70 0.625 0.357 0.655- 29 1.02
71 0.627 0.270 0.278- 30 1.01
72 0.612 0.221 0.363- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.218189950 0.526328020 0.331129170
0.270205820 0.396174120 0.282265350
0.140002940 0.455085130 0.232400670
0.642157560 0.639557030 0.481390180
0.548326580 0.582937150 0.486970460
0.592038870 0.776637550 0.481444460
0.272162500 0.489361190 0.289392460
0.171537100 0.534826560 0.250099160
0.363662930 0.538435050 0.365318070
0.451326700 0.472852300 0.364320670
0.377843270 0.421566280 0.490231190
0.603193970 0.575960640 0.434615060
0.639653250 0.726145060 0.436768340
0.632678020 0.422926200 0.430074150
0.568135370 0.321203900 0.359645330
0.562527610 0.367574640 0.553861960
0.284744670 0.522352810 0.191513080
0.312185670 0.509714860 0.360219860
0.196045570 0.560712490 0.155885410
0.136206080 0.595823310 0.277104530
0.599749790 0.584007250 0.324181900
0.622186280 0.501050720 0.457883240
0.635250470 0.715353700 0.326158700
0.687158560 0.767561010 0.452364300
0.398275030 0.475543750 0.407115630
0.348834240 0.459171060 0.575237550
0.470644580 0.554148410 0.366445080
0.587518620 0.371005190 0.448501160
0.598017700 0.386287500 0.641288670
0.602896170 0.258851560 0.322166410
0.206635710 0.497683460 0.389579550
0.226094020 0.577123600 0.355281470
0.259239850 0.542524190 0.160736610
0.265054420 0.373146140 0.348077820
0.301923080 0.377080480 0.255546260
0.243434680 0.379030600 0.237611780
0.113486630 0.461275410 0.182330820
0.124460700 0.437329850 0.294592130
0.162414820 0.415270690 0.208777220
0.177529020 0.583730430 0.112629220
0.107809010 0.583542260 0.303151390
0.379996860 0.558503410 0.275575100
0.362516040 0.597297970 0.426352640
0.476873680 0.422246720 0.418473100
0.455003400 0.456407120 0.269094170
0.346545120 0.372266050 0.449488990
0.417476900 0.387159520 0.528955730
0.317300680 0.475670570 0.564238860
0.364820970 0.489544860 0.619081680
0.496968710 0.568508630 0.326743490
0.476659570 0.576377440 0.426423640
0.637818720 0.641027440 0.554486310
0.676128160 0.620836220 0.469087390
0.612477090 0.626327380 0.302199760
0.546209890 0.572241150 0.557487960
0.528602770 0.543891270 0.455554000
0.531582320 0.631335130 0.472486000
0.591261300 0.827048050 0.452011200
0.594071650 0.782152420 0.554390690
0.559946060 0.752501990 0.466232380
0.643322220 0.752788720 0.288262580
0.687570390 0.802571550 0.496949460
0.644325750 0.418061090 0.333275100
0.671982920 0.402781400 0.484870290
0.526162520 0.289746130 0.392534830
0.559721170 0.364564820 0.280158770
0.525663790 0.416964900 0.561356600
0.545588040 0.298077030 0.566530320
0.604583530 0.435062850 0.656715530
0.625183640 0.357098740 0.654902490
0.627471230 0.270051070 0.278162230
0.612404950 0.221299720 0.363420360
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)
0.21818995 0.52632802 0.33112917
0.27020582 0.39617412 0.28226535
0.14000294 0.45508513 0.23240067
0.64215756 0.63955703 0.48139018
0.54832658 0.58293715 0.48697046
0.59203887 0.77663755 0.48144446
0.27216250 0.48936119 0.28939246
0.17153710 0.53482656 0.25009916
0.36366293 0.53843505 0.36531807
0.45132670 0.47285230 0.36432067
0.37784327 0.42156628 0.49023119
0.60319397 0.57596064 0.43461506
0.63965325 0.72614506 0.43676834
0.63267802 0.42292620 0.43007415
0.56813537 0.32120390 0.35964533
0.56252761 0.36757464 0.55386196
0.28474467 0.52235281 0.19151308
0.31218567 0.50971486 0.36021986
0.19604557 0.56071249 0.15588541
0.13620608 0.59582331 0.27710453
0.59974979 0.58400725 0.32418190
0.62218628 0.50105072 0.45788324
0.63525047 0.71535370 0.32615870
0.68715856 0.76756101 0.45236430
0.39827503 0.47554375 0.40711563
0.34883424 0.45917106 0.57523755
0.47064458 0.55414841 0.36644508
0.58751862 0.37100519 0.44850116
0.59801770 0.38628750 0.64128867
0.60289617 0.25885156 0.32216641
0.20663571 0.49768346 0.38957955
0.22609402 0.57712360 0.35528147
0.25923985 0.54252419 0.16073661
0.26505442 0.37314614 0.34807782
0.30192308 0.37708048 0.25554626
0.24343468 0.37903060 0.23761178
0.11348663 0.46127541 0.18233082
0.12446070 0.43732985 0.29459213
0.16241482 0.41527069 0.20877722
0.17752902 0.58373043 0.11262922
0.10780901 0.58354226 0.30315139
0.37999686 0.55850341 0.27557510
0.36251604 0.59729797 0.42635264
0.47687368 0.42224672 0.41847310
0.45500340 0.45640712 0.26909417
0.34654512 0.37226605 0.44948899
0.41747690 0.38715952 0.52895573
0.31730068 0.47567057 0.56423886
0.36482097 0.48954486 0.61908168
0.49696871 0.56850863 0.32674349
0.47665957 0.57637744 0.42642364
0.63781872 0.64102744 0.55448631
0.67612816 0.62083622 0.46908739
0.61247709 0.62632738 0.30219976
0.54620989 0.57224115 0.55748796
0.52860277 0.54389127 0.45555400
0.53158232 0.63133513 0.47248600
0.59126130 0.82704805 0.45201120
0.59407165 0.78215242 0.55439069
0.55994606 0.75250199 0.46623238
0.64332222 0.75278872 0.28826258
0.68757039 0.80257155 0.49694946
0.64432575 0.41806109 0.33327510
0.67198292 0.40278140 0.48487029
0.52616252 0.28974613 0.39253483
0.55972117 0.36456482 0.28015877
0.52566379 0.41696490 0.56135660
0.54558804 0.29807703 0.56653032
0.60458353 0.43506285 0.65671553
0.62518364 0.35709874 0.65490249
0.62747123 0.27005107 0.27816223
0.61240495 0.22129972 0.36342036
position of ions in cartesian coordinates (Angst):
6.54569850 10.52656040 4.96693755
8.10617460 7.92348240 4.23398025
4.20008820 9.10170260 3.48601005
19.26472680 12.79114060 7.22085270
16.44979740 11.65874300 7.30455690
17.76116610 15.53275100 7.22166690
8.16487500 9.78722380 4.34088690
5.14611300 10.69653120 3.75148740
10.90988790 10.76870100 5.47977105
13.53980100 9.45704600 5.46481005
11.33529810 8.43132560 7.35346785
18.09581910 11.51921280 6.51922590
19.18959750 14.52290120 6.55152510
18.98034060 8.45852400 6.45111225
17.04406110 6.42407800 5.39467995
16.87582830 7.35149280 8.30792940
8.54234010 10.44705620 2.87269620
9.36557010 10.19429720 5.40329790
5.88136710 11.21424980 2.33828115
4.08618240 11.91646620 4.15656795
17.99249370 11.68014500 4.86272850
18.66558840 10.02101440 6.86824860
19.05751410 14.30707400 4.89238050
20.61475680 15.35122020 6.78546450
11.94825090 9.51087500 6.10673445
10.46502720 9.18342120 8.62856325
14.11933740 11.08296820 5.49667620
17.62555860 7.42010380 6.72751740
17.94053100 7.72575000 9.61933005
18.08688510 5.17703120 4.83249615
6.19907130 9.95366920 5.84369325
6.78282060 11.54247200 5.32922205
7.77719550 10.85048380 2.41104915
7.95163260 7.46292280 5.22116730
9.05769240 7.54160960 3.83319390
7.30304040 7.58061200 3.56417670
3.40459890 9.22550820 2.73496230
3.73382100 8.74659700 4.41888195
4.87244460 8.30541380 3.13165830
5.32587060 11.67460860 1.68943830
3.23427030 11.67084520 4.54727085
11.39990580 11.17006820 4.13362650
10.87548120 11.94595940 6.39528960
14.30621040 8.44493440 6.27709650
13.65010200 9.12814240 4.03641255
10.39635360 7.44532100 6.74233485
12.52430700 7.74319040 7.93433595
9.51902040 9.51341140 8.46358290
10.94462910 9.79089720 9.28622520
14.90906130 11.37017260 4.90115235
14.29978710 11.52754880 6.39635460
19.13456160 12.82054880 8.31729465
20.28384480 12.41672440 7.03631085
18.37431270 12.52654760 4.53299640
16.38629670 11.44482300 8.36231940
15.85808310 10.87782540 6.83331000
15.94746960 12.62670260 7.08729000
17.73783900 16.54096100 6.78016800
17.82214950 15.64304840 8.31586035
16.79838180 15.05003980 6.99348570
19.29966660 15.05577440 4.32393870
20.62711170 16.05143100 7.45424190
19.32977250 8.36122180 4.99912650
20.15948760 8.05562800 7.27305435
15.78487560 5.79492260 5.88802245
16.79163510 7.29129640 4.20238155
15.76991370 8.33929800 8.42034900
16.36764120 5.96154060 8.49795480
18.13750590 8.70125700 9.85073295
18.75550920 7.14197480 9.82353735
18.82413690 5.40102140 4.17243345
18.37214850 4.42599440 5.45130540
--------------------------------------------------------------------------------------------------------
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 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. 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 2389
Maximum index for augmentation-charges 1422 (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) : 0.1452606E+04 (-0.4424578E+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 = 15103.96208964
-Hartree energ DENC = -20617.52312946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.51755030
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03081067
eigenvalues EBANDS = -1104.16978728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.60586470 eV
energy without entropy = 1452.63667538 energy(sigma->0) = 1452.61613493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223521E+04 (-0.1147472E+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 = 15103.96208964
-Hartree energ DENC = -20617.52312946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.51755030
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05353948
eigenvalues EBANDS = -2327.77530119
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.08470094 eV
energy without entropy = 229.03116146 energy(sigma->0) = 229.06685444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5902483E+03 (-0.5868337E+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 = 15103.96208964
-Hartree energ DENC = -20617.52312946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.51755030
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03568394
eigenvalues EBANDS = -2918.00577066
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.16362407 eV
energy without entropy = -361.19930801 energy(sigma->0) = -361.17551872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7177275E+02 (-0.7150994E+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 = 15103.96208964
-Hartree energ DENC = -20617.52312946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.51755030
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04025357
eigenvalues EBANDS = -2989.78309398
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.93637776 eV
energy without entropy = -432.97663132 energy(sigma->0) = -432.94979561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1622738E+01 (-0.1620049E+01)
number of electron 183.9999978 magnetization
augmentation part 8.2797586 magnetization
Broyden mixing:
rms(total) = 0.42704E+01 rms(broyden)= 0.42680E+01
rms(prec ) = 0.44299E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.96208964
-Hartree energ DENC = -20617.52312946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.51755030
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04057311
eigenvalues EBANDS = -2991.40615168
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.55911591 eV
energy without entropy = -434.59968903 energy(sigma->0) = -434.57264029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4587253E+02 (-0.1473362E+02)
number of electron 183.9999976 magnetization
augmentation part 6.3862283 magnetization
Broyden mixing:
rms(total) = 0.20839E+01 rms(broyden)= 0.20831E+01
rms(prec ) = 0.21222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1540
1.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.96208964
-Hartree energ DENC = -21045.85008480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.74073028
PAW double counting = 10155.34106158 -10009.85699147
entropy T*S EENTRO = 0.05279841
eigenvalues EBANDS = -2537.31789399
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.68658476 eV
energy without entropy = -388.73938317 energy(sigma->0) = -388.70418423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3474692E+01 (-0.1320959E+01)
number of electron 183.9999976 magnetization
augmentation part 6.1002537 magnetization
Broyden mixing:
rms(total) = 0.10414E+01 rms(broyden)= 0.10412E+01
rms(prec ) = 0.10666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
1.2898 1.2898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.96208964
-Hartree energ DENC = -21189.55563820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.92042868
PAW double counting = 15097.98830050 -14953.23640257
entropy T*S EENTRO = 0.03984569
eigenvalues EBANDS = -2397.57222231
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.21189296 eV
energy without entropy = -385.25173866 energy(sigma->0) = -385.22517486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1433687E+01 (-0.2468567E+00)
number of electron 183.9999975 magnetization
augmentation part 6.1932793 magnetization
Broyden mixing:
rms(total) = 0.43211E+00 rms(broyden)= 0.43204E+00
rms(prec ) = 0.45127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4629
2.2474 1.0706 1.0706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.96208964
-Hartree energ DENC = -21263.97802358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.91567499
PAW double counting = 17359.99840222 -17215.46633721
entropy T*S EENTRO = 0.03873413
eigenvalues EBANDS = -2325.49045142
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.77820563 eV
energy without entropy = -383.81693976 energy(sigma->0) = -383.79111701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5546092E+00 (-0.8960628E-01)
number of electron 183.9999974 magnetization
augmentation part 6.1673319 magnetization
Broyden mixing:
rms(total) = 0.12229E+00 rms(broyden)= 0.12216E+00
rms(prec ) = 0.14235E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3404
2.2850 1.1417 0.9674 0.9674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.96208964
-Hartree energ DENC = -21345.79940931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.95574142
PAW double counting = 19021.72310225 -18877.49117972
entropy T*S EENTRO = 0.03750559
eigenvalues EBANDS = -2246.85315194
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22359647 eV
energy without entropy = -383.26110207 energy(sigma->0) = -383.23609834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5796980E-01 (-0.4131245E-01)
number of electron 183.9999975 magnetization
augmentation part 6.1579600 magnetization
Broyden mixing:
rms(total) = 0.86305E-01 rms(broyden)= 0.86185E-01
rms(prec ) = 0.10269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2316
2.2854 1.2414 0.9294 0.9294 0.7724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.96208964
-Hartree energ DENC = -21366.51287830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51538317
PAW double counting = 19116.24172467 -18971.98251656
entropy T*S EENTRO = 0.03756540
eigenvalues EBANDS = -2226.66870029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16562668 eV
energy without entropy = -383.20319208 energy(sigma->0) = -383.17814848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3098096E-01 (-0.1011716E-01)
number of electron 183.9999975 magnetization
augmentation part 6.1544870 magnetization
Broyden mixing:
rms(total) = 0.89759E-01 rms(broyden)= 0.89590E-01
rms(prec ) = 0.10574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1141
2.3041 1.1976 0.9420 0.8507 0.8507 0.5397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.96208964
-Hartree energ DENC = -21377.68804109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.74340166
PAW double counting = 19131.78684876 -18987.49460535
entropy T*S EENTRO = 0.05179324
eigenvalues EBANDS = -2215.73783818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13464572 eV
energy without entropy = -383.18643896 energy(sigma->0) = -383.15191013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 399
total energy-change (2. order) : 0.1078550E-01 (-0.1570901E-01)
number of electron 183.9999974 magnetization
augmentation part 6.1539587 magnetization
Broyden mixing:
rms(total) = 0.69490E-01 rms(broyden)= 0.69269E-01
rms(prec ) = 0.84218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1550
2.1718 1.6934 1.1787 1.1787 0.8912 0.6147 0.3568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.96208964
-Hartree energ DENC = -21381.99335045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82854142
PAW double counting = 19139.37924580 -18995.07789570
entropy T*S EENTRO = 0.05246900
eigenvalues EBANDS = -2211.51666552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12386022 eV
energy without entropy = -383.17632922 energy(sigma->0) = -383.14134989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.7399896E-02 (-0.6980662E-02)
number of electron 183.9999974 magnetization
augmentation part 6.1520098 magnetization
Broyden mixing:
rms(total) = 0.12005E+00 rms(broyden)= 0.11976E+00
rms(prec ) = 0.13445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0858
2.1902 2.1902 1.0888 1.0888 0.7036 0.7036 0.4648 0.2561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.96208964
-Hartree energ DENC = -21401.62881066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13392135
PAW double counting = 19118.34813805 -18973.98270632
entropy T*S EENTRO = 0.05098673
eigenvalues EBANDS = -2192.24178471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11646033 eV
energy without entropy = -383.16744705 energy(sigma->0) = -383.13345590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2698485E-01 (-0.4230980E-02)
number of electron 183.9999975 magnetization
augmentation part 6.1535460 magnetization
Broyden mixing:
rms(total) = 0.30442E-01 rms(broyden)= 0.30038E-01
rms(prec ) = 0.41914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
2.5439 2.5439 1.0822 1.0822 0.7322 0.7322 0.7415 0.4903 0.2611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.96208964
-Hartree energ DENC = -21408.03302246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22839571
PAW double counting = 19107.69124883 -18963.30814491
entropy T*S EENTRO = 0.04945103
eigenvalues EBANDS = -2185.92119890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08947547 eV
energy without entropy = -383.13892651 energy(sigma->0) = -383.10595915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1159718E-02 (-0.1548310E-02)
number of electron 183.9999975 magnetization
augmentation part 6.1487361 magnetization
Broyden mixing:
rms(total) = 0.32519E-01 rms(broyden)= 0.32464E-01
rms(prec ) = 0.40366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1767
2.9226 2.5511 1.1712 1.1712 0.9930 0.8045 0.8045 0.5492 0.5492 0.2503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.96208964
-Hartree energ DENC = -21424.04036842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48063460
PAW double counting = 19096.51539948 -18952.10612125
entropy T*S EENTRO = 0.04911409
eigenvalues EBANDS = -2170.19076948
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08831576 eV
energy without entropy = -383.13742984 energy(sigma->0) = -383.10468712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4390948E-02 (-0.1107208E-02)
number of electron 183.9999975 magnetization
augmentation part 6.1473255 magnetization
Broyden mixing:
rms(total) = 0.18218E-01 rms(broyden)= 0.18164E-01
rms(prec ) = 0.23936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1896
3.2051 2.5257 1.2573 1.2573 1.0025 1.0025 0.7906 0.7906 0.5017 0.5017
0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.96208964
-Hartree energ DENC = -21435.11254909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.61193956
PAW double counting = 19085.19022687 -18940.77027195
entropy T*S EENTRO = 0.04963307
eigenvalues EBANDS = -2159.26548040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09270670 eV
energy without entropy = -383.14233978 energy(sigma->0) = -383.10925106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9202363E-02 (-0.5578588E-03)
number of electron 183.9999975 magnetization
augmentation part 6.1468994 magnetization
Broyden mixing:
rms(total) = 0.22730E-01 rms(broyden)= 0.22662E-01
rms(prec ) = 0.27162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1947
3.5437 2.4967 1.1085 1.1910 1.1910 1.0837 1.0837 0.7139 0.7139 0.4800
0.4800 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.96208964
-Hartree energ DENC = -21442.67757268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66559162
PAW double counting = 19068.35223874 -18923.92498269
entropy T*S EENTRO = 0.04941771
eigenvalues EBANDS = -2151.77039701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10190907 eV
energy without entropy = -383.15132678 energy(sigma->0) = -383.11838164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6442640E-02 (-0.8773405E-03)
number of electron 183.9999975 magnetization
augmentation part 6.1478389 magnetization
Broyden mixing:
rms(total) = 0.16624E-01 rms(broyden)= 0.16522E-01
rms(prec ) = 0.19892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2466
4.1811 2.4783 1.8423 1.2095 1.2095 0.9762 0.9126 0.9126 0.6477 0.6477
0.4690 0.4690 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.96208964
-Hartree energ DENC = -21447.87186580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.69787948
PAW double counting = 19060.54334351 -18916.11137549
entropy T*S EENTRO = 0.05046415
eigenvalues EBANDS = -2146.62059279
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10835171 eV
energy without entropy = -383.15881585 energy(sigma->0) = -383.12517309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7641725E-02 (-0.2074203E-03)
number of electron 183.9999975 magnetization
augmentation part 6.1474768 magnetization
Broyden mixing:
rms(total) = 0.56681E-02 rms(broyden)= 0.56377E-02
rms(prec ) = 0.76925E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3304
5.1586 2.5497 2.3596 1.1620 1.1620 1.1316 0.9389 0.9389 0.7061 0.7061
0.2506 0.5805 0.4902 0.4902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.96208964
-Hartree energ DENC = -21453.59004316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73146366
PAW double counting = 19055.69051835 -18911.25706595
entropy T*S EENTRO = 0.04985688
eigenvalues EBANDS = -2140.94451845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11599343 eV
energy without entropy = -383.16585031 energy(sigma->0) = -383.13261239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7428492E-02 (-0.1164814E-03)
number of electron 183.9999975 magnetization
augmentation part 6.1472270 magnetization
Broyden mixing:
rms(total) = 0.69385E-02 rms(broyden)= 0.69298E-02
rms(prec ) = 0.79616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3753
5.7182 2.6435 2.4396 1.3028 1.2334 1.2334 1.0338 1.0338 0.7717 0.7717
0.6293 0.6293 0.4695 0.4695 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.96208964
-Hartree energ DENC = -21457.15606967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74575809
PAW double counting = 19055.48123801 -18911.04852179
entropy T*S EENTRO = 0.05004519
eigenvalues EBANDS = -2137.39966699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12342192 eV
energy without entropy = -383.17346711 energy(sigma->0) = -383.14010365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.6863475E-02 (-0.7176974E-04)
number of electron 183.9999975 magnetization
augmentation part 6.1469472 magnetization
Broyden mixing:
rms(total) = 0.53822E-02 rms(broyden)= 0.53780E-02
rms(prec ) = 0.60523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3952
6.0679 2.8189 2.5013 1.4165 1.4165 1.2221 0.9723 0.9723 0.8605 0.8605
0.6692 0.6692 0.6729 0.4760 0.4760 0.2506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.96208964
-Hartree energ DENC = -21458.56203164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74111240
PAW double counting = 19060.68484876 -18916.25259215
entropy T*S EENTRO = 0.05012129
eigenvalues EBANDS = -2135.99553930
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13028540 eV
energy without entropy = -383.18040669 energy(sigma->0) = -383.14699250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3748627E-02 (-0.1393153E-04)
number of electron 183.9999975 magnetization
augmentation part 6.1468119 magnetization
Broyden mixing:
rms(total) = 0.32438E-02 rms(broyden)= 0.32422E-02
rms(prec ) = 0.37614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
6.9151 3.0962 2.3544 2.0054 1.3097 1.3097 1.0374 1.0374 0.8643 0.8643
0.9166 0.7749 0.6662 0.6662 0.2506 0.4748 0.4748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.96208964
-Hartree energ DENC = -21459.28635071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73901398
PAW double counting = 19065.46867394 -18921.03649666
entropy T*S EENTRO = 0.05007068
eigenvalues EBANDS = -2135.27274050
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13403403 eV
energy without entropy = -383.18410471 energy(sigma->0) = -383.15072425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3557159E-02 (-0.2448555E-04)
number of electron 183.9999975 magnetization
augmentation part 6.1470515 magnetization
Broyden mixing:
rms(total) = 0.21016E-02 rms(broyden)= 0.20902E-02
rms(prec ) = 0.24551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5161
7.3701 3.6323 2.4100 2.1416 1.4334 0.9979 0.9979 1.1360 1.0766 1.0766
0.8771 0.8771 0.6685 0.6685 0.7266 0.2506 0.4746 0.4746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.96208964
-Hartree energ DENC = -21459.78688510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.73113113
PAW double counting = 19067.04170549 -18922.60825086
entropy T*S EENTRO = 0.04994509
eigenvalues EBANDS = -2134.76903216
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13759118 eV
energy without entropy = -383.18753627 energy(sigma->0) = -383.15423955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2139369E-02 (-0.1038743E-04)
number of electron 183.9999975 magnetization
augmentation part 6.1469351 magnetization
Broyden mixing:
rms(total) = 0.13451E-02 rms(broyden)= 0.13411E-02
rms(prec ) = 0.15518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5487
7.6379 3.7834 2.4049 2.4049 1.5194 1.5194 1.0578 1.0578 1.1107 1.1107
0.9312 0.8341 0.8341 0.6627 0.6627 0.6930 0.2506 0.4748 0.4748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.96208964
-Hartree energ DENC = -21459.97565647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.72748481
PAW double counting = 19069.20642976 -18924.77346700
entropy T*S EENTRO = 0.04996236
eigenvalues EBANDS = -2134.57827924
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13973055 eV
energy without entropy = -383.18969291 energy(sigma->0) = -383.15638467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9103730E-03 (-0.3999913E-05)
number of electron 183.9999975 magnetization
augmentation part 6.1469316 magnetization
Broyden mixing:
rms(total) = 0.10062E-02 rms(broyden)= 0.10058E-02
rms(prec ) = 0.11673E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5695
7.8387 4.2793 2.4857 2.4857 1.5470 1.5470 1.0409 1.0409 1.2153 1.0264
1.0264 0.8713 0.8713 0.8696 0.6659 0.6659 0.7136 0.2506 0.4747 0.4747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.96208964
-Hartree energ DENC = -21460.02734021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.72474670
PAW double counting = 19067.93015987 -18923.49694520
entropy T*S EENTRO = 0.04995844
eigenvalues EBANDS = -2134.52501576
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14064093 eV
energy without entropy = -383.19059937 energy(sigma->0) = -383.15729374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5281668E-03 (-0.1340687E-05)
number of electron 183.9999975 magnetization
augmentation part 6.1468658 magnetization
Broyden mixing:
rms(total) = 0.61265E-03 rms(broyden)= 0.61217E-03
rms(prec ) = 0.71896E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6251
8.1227 4.8797 2.6384 2.6384 1.7406 1.6391 1.0683 1.0683 1.1362 1.1362
1.1084 1.1084 0.8570 0.8570 0.8934 0.6650 0.6650 0.7051 0.2506 0.4747
0.4747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.96208964
-Hartree energ DENC = -21460.07889585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.72445926
PAW double counting = 19067.94436647 -18923.51144159
entropy T*S EENTRO = 0.04993729
eigenvalues EBANDS = -2134.47338992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14116909 eV
energy without entropy = -383.19110639 energy(sigma->0) = -383.15781486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3950571E-03 (-0.2062338E-05)
number of electron 183.9999975 magnetization
augmentation part 6.1468574 magnetization
Broyden mixing:
rms(total) = 0.31678E-03 rms(broyden)= 0.31522E-03
rms(prec ) = 0.37417E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6039
8.1232 5.0894 2.6407 2.6407 1.7402 1.7402 1.0619 1.0619 1.0583 1.0583
1.0873 1.0873 1.0965 0.8626 0.8626 0.8370 0.6651 0.6651 0.7064 0.2506
0.4747 0.4747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.96208964
-Hartree energ DENC = -21460.13229516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.72442516
PAW double counting = 19067.28664936 -18922.85376384
entropy T*S EENTRO = 0.04994233
eigenvalues EBANDS = -2134.42031723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14156415 eV
energy without entropy = -383.19150648 energy(sigma->0) = -383.15821159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5925132E-04 (-0.1538003E-06)
number of electron 183.9999975 magnetization
augmentation part 6.1468640 magnetization
Broyden mixing:
rms(total) = 0.25782E-03 rms(broyden)= 0.25757E-03
rms(prec ) = 0.31277E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6340
8.2240 5.0867 2.6101 2.6101 2.1055 2.1055 1.1020 1.1020 1.2128 1.2128
1.2123 1.1283 1.1283 0.8560 0.8560 0.9313 0.8602 0.6650 0.6650 0.7070
0.2506 0.4747 0.4747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.96208964
-Hartree energ DENC = -21460.13041844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.72407084
PAW double counting = 19067.35895892 -18922.92604690
entropy T*S EENTRO = 0.04993620
eigenvalues EBANDS = -2134.42191927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14162340 eV
energy without entropy = -383.19155961 energy(sigma->0) = -383.15826880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1275125E-03 (-0.4459570E-06)
number of electron 183.9999975 magnetization
augmentation part 6.1468663 magnetization
Broyden mixing:
rms(total) = 0.33919E-03 rms(broyden)= 0.33890E-03
rms(prec ) = 0.37964E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6513
8.5200 5.7181 3.0165 2.4936 2.1017 1.6418 1.4915 1.4915 1.0796 1.0796
1.0768 1.0768 1.0389 1.0389 0.8575 0.8575 0.9084 0.9084 0.6651 0.6651
0.2506 0.7044 0.4747 0.4747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.96208964
-Hartree energ DENC = -21460.16003401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.72426581
PAW double counting = 19067.21237981 -18922.77944995
entropy T*S EENTRO = 0.04993052
eigenvalues EBANDS = -2134.39263832
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14175092 eV
energy without entropy = -383.19168143 energy(sigma->0) = -383.15839442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4523652E-04 (-0.1756696E-06)
number of electron 183.9999975 magnetization
augmentation part 6.1468735 magnetization
Broyden mixing:
rms(total) = 0.17851E-03 rms(broyden)= 0.17797E-03
rms(prec ) = 0.19779E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6376
8.5431 5.7293 3.0662 2.3531 2.3531 1.6685 1.6685 1.1906 1.1906 1.3677
1.0937 1.0937 1.0559 1.0559 0.2506 0.8546 0.8546 0.6651 0.6651 0.4747
0.4747 0.8779 0.8779 0.8170 0.6990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.96208964
-Hartree energ DENC = -21460.16845117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.72428510
PAW double counting = 19067.10181461 -18922.66888658
entropy T*S EENTRO = 0.04994513
eigenvalues EBANDS = -2134.38429848
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14179615 eV
energy without entropy = -383.19174128 energy(sigma->0) = -383.15844453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1978986E-04 (-0.1686743E-06)
number of electron 183.9999975 magnetization
augmentation part 6.1468880 magnetization
Broyden mixing:
rms(total) = 0.16087E-03 rms(broyden)= 0.16068E-03
rms(prec ) = 0.17812E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6833
8.7561 6.0958 3.7755 2.4949 2.3919 1.7489 1.7489 1.0904 1.0904 1.2998
1.2998 1.0838 1.0838 1.0607 1.0607 1.0017 0.8623 0.8623 0.8629 0.8629
0.6651 0.6651 0.2506 0.7014 0.4747 0.4747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.96208964
-Hartree energ DENC = -21460.17347227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.72438224
PAW double counting = 19067.15801453 -18922.72506395
entropy T*S EENTRO = 0.04994266
eigenvalues EBANDS = -2134.37941438
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14181594 eV
energy without entropy = -383.19175860 energy(sigma->0) = -383.15846349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2840001E-04 (-0.9676740E-07)
number of electron 183.9999975 magnetization
augmentation part 6.1468807 magnetization
Broyden mixing:
rms(total) = 0.75176E-04 rms(broyden)= 0.75089E-04
rms(prec ) = 0.86125E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6915
8.7708 6.3269 3.9738 2.4610 2.4610 1.9926 1.9926 1.0716 1.0716 1.3057
1.3057 1.0714 1.0714 1.1425 1.0225 1.0225 0.8623 0.8623 0.8930 0.8930
0.8620 0.6651 0.6651 0.2506 0.7027 0.4747 0.4747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.96208964
-Hartree energ DENC = -21460.18302878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.72443664
PAW double counting = 19067.08779652 -18922.65485745
entropy T*S EENTRO = 0.04994193
eigenvalues EBANDS = -2134.36992843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14184434 eV
energy without entropy = -383.19178627 energy(sigma->0) = -383.15849165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9920661E-05 (-0.4974937E-07)
number of electron 183.9999975 magnetization
augmentation part 6.1468807 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15103.96208964
-Hartree energ DENC = -21460.18479895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.72445612
PAW double counting = 19067.14091484 -18922.70798548
entropy T*S EENTRO = 0.04994528
eigenvalues EBANDS = -2134.36818130
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14185426 eV
energy without entropy = -383.19179954 energy(sigma->0) = -383.15850269
--------------------------------------------------------------------------------------------------------
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 -57.5670 2 -57.4038 3 -57.9531 4 -57.6249 5 -57.5464
6 -58.0290 7 -93.0481 8 -93.5053 9 -93.0164 10 -92.7168
11 -92.7456 12 -93.1642 13 -93.5879 14 -93.1453 15 -92.8175
16 -92.7883 17 -79.3441 18 -79.6859 19 -80.4203 20 -80.2384
21 -79.5615 22 -79.8417 23 -80.5037 24 -80.3110 25 -71.9672
26 -72.1840 27 -72.2210 28 -71.9409 29 -72.1749 30 -72.2964
31 -41.6885 32 -41.5938 33 -43.3891 34 -41.1988 35 -41.1544
36 -41.2626 37 -41.7493 38 -41.7840 39 -41.7171 40 -44.7420
41 -44.6847 42 -39.7038 43 -39.7003 44 -39.7148 45 -39.8073
46 -39.6783 47 -39.7630 48 -42.9155 49 -42.9324 50 -42.7648
51 -42.9473 52 -41.7780 53 -41.7072 54 -43.5249 55 -41.6400
56 -41.6029 57 -41.5535 58 -41.8216 59 -41.8505 60 -41.7956
61 -44.8186 62 -44.7611 63 -39.9205 64 -39.8259 65 -39.8310
66 -39.7812 67 -39.7629 68 -39.7978 69 -42.8635 70 -42.8548
71 -43.0500 72 -43.0732
E-fermi : -5.1842 XC(G=0): -1.0218 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0677 2.00000
2 -24.9995 2.00000
3 -24.5295 2.00000
4 -24.4444 2.00000
5 -24.1799 2.00000
6 -24.0402 2.00000
7 -23.6662 2.00000
8 -23.5076 2.00000
9 -20.5977 2.00000
10 -20.5286 2.00000
11 -20.3492 2.00000
12 -20.3000 2.00000
13 -19.5864 2.00000
14 -19.5671 2.00000
15 -17.3507 2.00000
16 -17.2120 2.00000
17 -16.9439 2.00000
18 -16.6828 2.00000
19 -16.5104 2.00000
20 -16.2582 2.00000
21 -13.7379 2.00000
22 -13.5860 2.00000
23 -13.3935 2.00000
24 -13.2218 2.00000
25 -12.8461 2.00000
26 -12.7627 2.00000
27 -12.5762 2.00000
28 -12.5065 2.00000
29 -12.2763 2.00000
30 -12.1277 2.00000
31 -11.7088 2.00000
32 -11.6075 2.00000
33 -11.4625 2.00000
34 -11.3295 2.00000
35 -11.2602 2.00000
36 -11.0891 2.00000
37 -10.5890 2.00000
38 -10.5366 2.00000
39 -10.2678 2.00000
40 -10.1700 2.00000
41 -10.0808 2.00000
42 -9.9095 2.00000
43 -9.8728 2.00000
44 -9.7699 2.00000
45 -9.6942 2.00000
46 -9.6774 2.00000
47 -9.6280 2.00000
48 -9.5378 2.00000
49 -9.4437 2.00000
50 -9.4242 2.00000
51 -9.3521 2.00000
52 -9.2624 2.00000
53 -9.1604 2.00000
54 -9.0853 2.00000
55 -9.0690 2.00000
56 -8.9195 2.00000
57 -8.8402 2.00000
58 -8.7009 2.00000
59 -8.6506 2.00000
60 -8.6275 2.00000
61 -8.5043 2.00000
62 -8.4523 2.00000
63 -8.2065 2.00000
64 -8.1697 2.00000
65 -8.1303 2.00000
66 -8.0524 2.00000
67 -7.9138 2.00000
68 -7.9096 2.00000
69 -7.8518 2.00000
70 -7.7767 2.00000
71 -7.5605 2.00000
72 -7.4588 2.00000
73 -7.4444 2.00000
74 -7.3405 2.00000
75 -7.2125 2.00000
76 -7.1214 2.00000
77 -7.0386 2.00000
78 -7.0086 2.00000
79 -6.8873 2.00000
80 -6.8331 2.00000
81 -6.8142 2.00000
82 -6.7195 2.00000
83 -6.7030 2.00000
84 -6.5367 2.00000
85 -6.1481 2.00000
86 -6.0688 2.00000
87 -5.9224 2.00000
88 -5.8689 2.00001
89 -5.3921 2.05754
90 -5.3757 2.04028
91 -5.3577 2.01080
92 -5.3165 1.89135
93 -0.8326 -0.00000
94 -0.7527 -0.00000
95 -0.3951 -0.00000
96 -0.2817 -0.00000
97 -0.1857 -0.00000
98 -0.1036 -0.00000
99 -0.0358 -0.00000
100 0.0159 -0.00000
101 0.1633 0.00000
102 0.2597 0.00000
103 0.2800 0.00000
104 0.3510 0.00000
105 0.3902 0.00000
106 0.4171 0.00000
107 0.5246 0.00000
108 0.5581 0.00000
109 0.5853 0.00000
110 0.6260 0.00000
111 0.6732 0.00000
112 0.6773 0.00000
113 0.6978 0.00000
114 0.7172 0.00000
115 0.7589 0.00000
116 0.7989 0.00000
117 0.8140 0.00000
118 0.8318 0.00000
119 0.8532 0.00000
120 0.8735 0.00000
121 0.9126 0.00000
122 0.9287 0.00000
123 0.9633 0.00000
124 1.0661 0.00000
125 1.0820 0.00000
126 1.0878 0.00000
127 1.1063 0.00000
128 1.1475 0.00000
129 1.1583 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.535 17.997 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.444 -0.003 0.005 -18.659 0.005 -0.009
-0.010 -0.014 -0.003 8.440 -0.002 0.005 -18.650 0.003
0.003 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.637
total augmentation occupancy for first ion, spin component: 1
7.250 -3.072 0.101 0.203 -0.035 0.015 0.032 -0.006
-3.072 1.329 -0.076 -0.160 0.034 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.001 -0.004 0.137 -0.003 0.006
0.203 -0.160 -0.001 1.587 0.001 -0.003 0.131 -0.002
-0.035 0.034 -0.004 0.001 1.599 0.006 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4893.95357 4473.56222 5736.43371 702.99275 -467.28125 1257.96473
Hartree 6841.41305 6610.78493 8007.98471 606.10196 -397.03891 1215.60015
E(xc) -724.22105 -724.63139 -724.43938 0.28426 -0.31041 0.05878
Local -13724.19736-13074.37219-15714.60536 -1302.03051 842.89144 -2476.21832
n-local -64.52300 -62.55330 -64.26232 -0.91891 -0.05673 -2.95450
augment 10.80201 10.17271 10.05455 -0.31343 1.41894 0.04659
Kinetic 2747.63418 2743.97135 2726.65228 -5.16534 21.21208 6.04813
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.3758532 -10.3029196 -9.4190735 0.9507870 0.8351609 0.5455494
in kB -1.1350275 -1.8341227 -1.6767807 0.1692588 0.1486751 0.0971186
external PRESSURE = -1.5486436 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
-----------------------------------------------------------------------------------------------
0.102E+03 -.309E+02 -.107E+03 -.101E+03 0.296E+02 0.103E+03 -.111E+01 0.136E+01 0.329E+01 0.357E-04 -.250E-04 0.109E-03
0.617E+02 0.183E+03 0.283E+02 -.614E+02 -.180E+03 -.280E+02 -.309E+00 -.306E+01 -.248E+00 0.101E-03 -.555E-04 0.123E-04
0.157E+03 0.112E+03 0.249E+02 -.156E+03 -.109E+03 -.246E+02 -.166E+01 -.260E+01 -.257E+00 0.175E-04 0.701E-05 0.177E-04
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0.529E+02 -.766E+02 -.110E+03 -.498E+02 0.766E+02 0.109E+03 -.366E+01 0.299E+00 0.704E+00 -.132E-03 0.601E-05 -.533E-04
0.502E+02 -.154E+03 -.630E+02 -.480E+02 0.152E+03 0.618E+02 -.222E+01 0.164E+01 0.125E+01 -.393E-04 -.135E-03 0.886E-04
0.890E+02 0.549E+02 -.116E+01 -.911E+02 -.567E+02 -.475E+00 0.217E+01 0.182E+01 0.162E+01 0.244E-03 0.255E-04 0.106E-03
0.120E+03 0.232E+02 -.213E+02 -.120E+03 -.261E+02 0.230E+02 0.168E+00 0.282E+01 -.166E+01 0.278E-04 -.843E-04 0.693E-04
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-.376E+02 0.104E+03 0.785E+02 0.387E+02 -.104E+03 -.797E+02 -.735E+00 0.199E+00 0.125E+01 0.482E-04 0.159E-03 -.822E-05
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-.521E+02 -.542E+02 -.409E+02 0.504E+02 0.573E+02 0.427E+02 0.218E+01 -.293E+01 -.208E+01 -.557E-04 -.123E-03 -.438E-04
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-.218E+03 0.103E+03 0.515E+02 0.220E+03 -.106E+03 -.529E+02 -.182E+01 0.254E+01 0.145E+01 -.123E-03 0.318E-04 -.688E-04
0.461E+02 0.106E+03 0.906E+02 -.479E+02 -.107E+03 -.924E+02 0.170E+01 0.856E+00 0.187E+01 -.417E-04 0.178E-03 0.125E-03
0.654E+02 0.117E+03 -.106E+03 -.667E+02 -.118E+03 0.108E+03 0.157E+01 0.104E+00 -.143E+01 -.925E-04 -.294E-05 -.380E-03
-.786E+02 -.648E+02 0.263E+03 0.115E+03 0.621E+02 -.273E+03 -.360E+02 0.274E+01 0.104E+02 0.231E-03 -.553E-04 -.712E-04
0.860E+02 -.560E+02 -.103E+03 -.930E+02 0.532E+02 0.121E+03 0.688E+01 0.275E+01 -.176E+02 0.156E-03 -.588E-04 0.138E-03
0.699E+02 -.112E+03 0.243E+03 -.361E+02 0.103E+03 -.242E+03 -.338E+02 0.864E+01 -.172E+01 0.207E-04 -.931E-04 -.748E-04
0.239E+03 -.228E+03 -.520E+02 -.223E+03 0.261E+03 0.435E+02 -.158E+02 -.331E+02 0.854E+01 -.183E-04 -.126E-03 0.159E-03
-.450E+02 0.153E+02 0.300E+03 0.295E+02 -.438E+02 -.318E+03 0.155E+02 0.286E+02 0.184E+02 -.624E-04 -.140E-05 -.199E-03
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-.314E+03 -.174E+03 -.274E+02 0.341E+03 0.160E+03 0.399E+01 -.263E+02 0.139E+02 0.234E+02 -.100E-03 -.197E-03 0.121E-04
0.109E+02 0.529E+02 -.119E+02 -.116E+02 -.542E+02 0.132E+02 0.146E+00 0.115E+01 -.113E+01 0.168E-03 0.505E-04 -.246E-04
0.104E+03 0.419E+02 -.207E+03 -.103E+03 -.572E+02 0.210E+03 -.102E+01 0.153E+02 -.329E+01 0.475E-04 0.847E-04 -.991E-04
0.415E+02 -.125E+03 0.872E+02 -.571E+02 0.126E+03 -.943E+02 0.160E+02 -.870E+00 0.689E+01 -.210E-03 0.600E-04 -.134E-03
-.523E+02 0.136E+03 0.149E+01 0.512E+02 -.137E+03 -.140E+01 0.101E+01 0.721E+00 -.344E+00 -.294E-04 -.290E-04 -.175E-03
-.765E+02 0.825E+02 -.215E+03 0.634E+02 -.879E+02 0.220E+03 0.133E+02 0.535E+01 -.548E+01 0.511E-04 0.654E-04 -.278E-03
-.776E+02 0.187E+03 0.103E+03 0.637E+02 -.189E+03 -.109E+03 0.139E+02 0.145E+01 0.620E+01 -.551E-05 0.168E-03 0.916E-04
0.449E+02 0.278E+02 -.719E+02 -.466E+02 -.306E+02 0.761E+02 0.162E+01 0.270E+01 -.422E+01 -.186E-05 -.342E-05 0.409E-04
0.101E+02 -.738E+02 -.428E+02 -.899E+01 0.787E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 0.116E-04 -.190E-05 0.348E-04
0.464E+02 -.464E+02 0.777E+02 -.525E+02 0.498E+02 -.816E+02 0.613E+01 -.336E+01 0.395E+01 0.674E-04 -.281E-04 0.185E-05
0.276E+02 0.634E+02 -.495E+02 -.284E+02 -.657E+02 0.543E+02 0.715E+00 0.230E+01 -.482E+01 0.254E-04 -.116E-04 0.698E-05
-.350E+02 0.602E+02 0.340E+02 0.396E+02 -.621E+02 -.360E+02 -.465E+01 0.190E+01 0.196E+01 0.257E-04 -.159E-04 0.519E-05
0.504E+02 0.584E+02 0.412E+02 -.542E+02 -.601E+02 -.445E+02 0.386E+01 0.172E+01 0.327E+01 0.227E-04 -.174E-04 -.445E-05
0.726E+02 0.143E+02 0.469E+02 -.765E+02 -.138E+02 -.505E+02 0.388E+01 -.550E+00 0.367E+01 -.813E-05 0.225E-05 -.164E-04
0.574E+02 0.406E+02 -.475E+02 -.597E+02 -.424E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 -.780E-05 0.156E-05 0.364E-04
0.380E+01 0.677E+02 0.277E+02 -.555E+00 -.716E+02 -.295E+02 -.325E+01 0.393E+01 0.175E+01 0.200E-04 -.155E-04 -.118E-04
0.652E+02 -.600E+02 0.934E+02 -.697E+02 0.640E+02 -.991E+02 0.458E+01 -.400E+01 0.566E+01 -.198E-04 0.829E-05 -.557E-04
0.114E+03 0.164E+00 -.450E+02 -.121E+03 -.203E+01 0.484E+02 0.737E+01 0.185E+01 -.337E+01 -.622E-04 -.293E-04 0.596E-04
-.935E+01 -.347E+02 0.497E+02 0.104E+02 0.356E+02 -.526E+02 -.104E+01 -.884E+00 0.287E+01 0.433E-04 -.459E-05 0.137E-04
0.106E+02 -.632E+02 -.277E+02 -.107E+02 0.656E+02 0.296E+02 0.653E-01 -.245E+01 -.189E+01 0.287E-04 -.150E-04 0.641E-06
-.792E+01 0.403E+02 -.929E+01 0.937E+01 -.422E+02 0.108E+02 -.152E+01 0.200E+01 -.161E+01 -.236E-04 0.261E-04 -.228E-04
-.412E+01 0.236E+02 0.592E+02 0.430E+01 -.246E+02 -.627E+02 -.259E+00 0.682E+00 0.313E+01 0.551E-05 0.284E-04 0.216E-04
0.278E+02 0.605E+02 -.195E+01 -.298E+02 -.625E+02 0.710E+00 0.192E+01 0.205E+01 0.126E+01 0.250E-04 -.110E-05 -.204E-04
-.141E+02 0.447E+02 -.332E+02 0.165E+02 -.461E+02 0.345E+02 -.246E+01 0.146E+01 -.121E+01 0.486E-05 0.133E-04 -.437E-04
0.877E+02 -.192E+02 -.267E+02 -.945E+02 0.215E+02 0.255E+02 0.678E+01 -.227E+01 0.113E+01 -.429E-04 0.267E-04 -.155E-04
-.174E+02 -.433E+02 -.798E+02 0.208E+02 0.476E+02 0.846E+02 -.340E+01 -.424E+01 -.475E+01 0.322E-04 0.485E-04 0.193E-04
-.386E+02 -.370E+02 0.669E+02 0.435E+02 0.387E+02 -.711E+02 -.527E+01 -.203E+01 0.405E+01 -.902E-04 -.242E-04 0.340E-04
0.853E+01 -.555E+02 -.590E+02 -.775E+01 0.587E+02 0.653E+02 -.124E+01 -.322E+01 -.628E+01 -.300E-04 -.457E-04 -.919E-04
-.225E+02 -.114E+02 -.864E+02 0.219E+02 0.115E+02 0.915E+02 0.579E+00 -.996E-01 -.522E+01 -.220E-04 0.258E-05 0.146E-04
-.959E+02 0.157E+02 -.773E+01 0.101E+03 -.175E+02 0.688E+01 -.492E+01 0.184E+01 0.847E+00 -.178E-04 -.852E-05 -.122E-04
-.387E+02 -.628E+02 0.756E+02 0.416E+02 0.694E+02 -.783E+02 -.301E+01 -.672E+01 0.284E+01 -.230E-04 -.356E-04 -.245E-04
0.131E+02 -.542E+01 -.855E+02 -.133E+02 0.432E+01 0.917E+02 0.426E+00 0.119E+01 -.551E+01 -.274E-04 0.206E-04 -.234E-04
0.304E+02 0.262E+02 -.147E+00 -.335E+02 -.306E+02 -.234E+01 0.304E+01 0.408E+01 0.240E+01 -.355E-04 0.271E-04 -.181E-04
0.385E+02 -.691E+02 -.105E+02 -.406E+02 0.734E+02 0.969E+01 0.233E+01 -.450E+01 0.992E+00 -.165E-04 -.430E-04 0.344E-06
0.104E+02 -.827E+02 0.141E+02 -.106E+02 0.876E+02 -.162E+02 0.173E+00 -.493E+01 0.214E+01 -.117E-04 -.205E-04 0.105E-04
0.335E+01 -.364E+02 -.737E+02 -.312E+01 0.370E+02 0.790E+02 -.227E+00 -.557E+00 -.532E+01 -.101E-04 -.224E-04 0.649E-04
0.612E+02 -.166E+02 -.249E+00 -.659E+02 0.143E+02 -.851E+00 0.474E+01 0.231E+01 0.111E+01 -.350E-04 -.441E-04 0.820E-05
-.366E+02 -.895E+02 0.870E+02 0.387E+02 0.957E+02 -.920E+02 -.206E+01 -.627E+01 0.503E+01 0.210E-05 -.811E-05 -.573E-04
-.384E+02 -.907E+02 -.711E+02 0.388E+02 0.968E+02 0.768E+02 -.356E+00 -.607E+01 -.570E+01 -.108E-04 -.156E-04 0.353E-04
-.487E+02 0.154E+02 0.519E+02 0.494E+02 -.156E+02 -.548E+02 -.734E+00 0.148E+00 0.298E+01 -.229E-05 0.763E-06 -.955E-05
-.733E+02 0.259E+02 -.192E+02 0.757E+02 -.267E+02 0.209E+02 -.243E+01 0.830E+00 -.170E+01 0.350E-05 -.106E-04 -.319E-04
0.358E+02 0.466E+02 0.102E+01 -.384E+02 -.479E+02 -.346E-01 0.264E+01 0.131E+01 -.978E+00 -.182E-04 0.185E-04 0.143E-05
0.510E+01 0.298E+01 0.542E+02 -.562E+01 -.126E+01 -.566E+02 0.551E+00 -.178E+01 0.245E+01 -.999E-05 0.225E-04 0.117E-04
0.324E+02 -.783E+00 -.313E+02 -.348E+02 0.287E+01 0.316E+02 0.233E+01 -.204E+01 -.238E+00 -.357E-04 0.204E-04 -.488E-04
0.164E+02 0.592E+02 -.260E+02 -.174E+02 -.621E+02 0.264E+02 0.108E+01 0.286E+01 -.428E+00 -.145E-04 -.769E-05 -.597E-04
-.303E+02 -.569E+02 -.565E+02 0.315E+02 0.635E+02 0.581E+02 -.130E+01 -.675E+01 -.169E+01 0.954E-05 0.102E-03 -.338E-05
-.770E+02 0.575E+02 -.456E+02 0.823E+02 -.614E+02 0.470E+02 -.556E+01 0.405E+01 -.149E+01 0.742E-04 -.450E-04 -.223E-04
-.717E+02 0.121E+02 0.653E+02 0.770E+02 -.105E+02 -.702E+02 -.520E+01 -.157E+01 0.480E+01 0.409E-04 0.499E-04 -.151E-04
-.363E+02 0.842E+02 -.330E+02 0.383E+02 -.898E+02 0.375E+02 -.197E+01 0.543E+01 -.438E+01 0.850E-05 0.812E-07 0.477E-04
-----------------------------------------------------------------------------------------------
0.355E+02 -.584E+02 -.318E+02 0.156E-12 0.213E-12 -.711E-14 -.355E+02 0.584E+02 0.318E+02 0.116E-05 -.584E-03 -.120E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.54570 10.52656 4.96694 0.030969 -0.007631 -0.014096
8.10617 7.92348 4.23398 0.008288 -0.012445 0.017273
4.20009 9.10170 3.48601 0.004004 -0.002181 -0.004779
19.26473 12.79114 7.22085 0.228216 0.133387 0.057923
16.44980 11.65874 7.30456 -0.545876 0.384259 -0.243547
17.76117 15.53275 7.22167 -0.009691 -0.021036 -0.000305
8.16488 9.78722 4.34089 0.005959 -0.002185 -0.013500
5.14611 10.69653 3.75149 0.003947 -0.031885 0.004968
10.90989 10.76870 5.47977 -0.019903 0.103564 -0.036742
13.53980 9.45705 5.46481 0.440507 0.049319 0.086988
11.33530 8.43133 7.35347 0.070767 -0.143295 -0.108798
18.09582 11.51921 6.51923 0.481623 0.135189 -0.307866
19.18960 14.52290 6.55153 -0.048899 0.005443 -0.074730
18.98034 8.45852 6.45111 0.130389 0.122316 0.026784
17.04406 6.42408 5.39468 -0.135579 0.250374 0.012258
16.87583 7.35149 8.30793 0.192219 -0.027360 0.364650
8.54234 10.44706 2.87270 -0.010614 -0.003271 -0.017438
9.36557 10.19430 5.40330 -0.075383 -0.023766 -0.003937
5.88137 11.21425 2.33828 -0.006612 0.015997 -0.012517
4.08618 11.91647 4.15657 -0.025594 0.029022 0.013538
17.99249 11.68014 4.86273 -0.008138 0.121227 0.272780
18.66559 10.02101 6.86825 0.098755 -0.210081 -0.007223
19.05751 14.30707 4.89238 0.014013 0.015255 0.032862
20.61476 15.35122 6.78546 0.048584 0.007415 -0.020605
11.94825 9.51087 6.10673 -0.486336 -0.130860 0.164684
10.46503 9.18342 8.62856 -0.024000 0.005363 0.053455
14.11934 11.08297 5.49668 0.423506 0.487520 -0.161799
17.62556 7.42010 6.72752 -0.078787 -0.147057 -0.244674
17.94053 7.72575 9.61933 0.139302 0.025235 0.000105
18.08689 5.17703 4.83250 -0.038671 -0.012985 -0.033683
6.19907 9.95367 5.84369 -0.010303 -0.002311 0.010476
6.78282 11.54247 5.32922 -0.000432 0.012481 0.002953
7.77720 10.85048 2.41105 0.008697 -0.005482 0.003406
7.95163 7.46292 5.22117 -0.003564 -0.004441 0.007238
9.05769 7.54161 3.83319 -0.002452 0.004941 -0.000080
7.30304 7.58061 3.56418 -0.004591 0.005420 -0.004955
3.40460 9.22551 2.73496 0.002361 0.000191 0.002739
3.73382 8.74660 4.41888 0.002747 0.007123 -0.005503
4.87244 8.30541 3.13166 -0.006724 0.002523 0.002868
5.32587 11.67461 1.68944 0.000240 0.000463 0.002525
3.23427 11.67085 4.54727 -0.002481 -0.009743 0.004247
11.39991 11.17007 4.13363 -0.013477 -0.010805 -0.021198
10.87548 11.94596 6.39529 0.009760 -0.006460 0.013476
14.30621 8.44493 6.27710 -0.065030 0.108726 -0.105540
13.65010 9.12814 4.03641 -0.082362 -0.280938 -0.396227
10.39635 7.44532 6.74233 0.002545 0.012464 0.019493
12.52431 7.74319 7.93434 -0.022290 0.021936 -0.004115
9.51902 9.51341 8.46358 -0.086765 0.023155 -0.013200
10.94463 9.79090 9.28623 0.031991 0.047459 0.062827
14.90906 11.37017 4.90115 -0.390459 -0.278407 -0.103314
14.29979 11.52755 6.39635 -0.468406 -0.039469 -0.015139
19.13456 12.82055 8.31729 0.011547 -0.010605 -0.035359
20.28384 12.41672 7.03631 0.150154 0.037904 0.003526
18.37431 12.52655 4.53300 -0.098074 -0.143197 0.072499
16.38630 11.44482 8.36232 0.261523 0.090172 0.657919
15.85808 10.87783 6.83331 -0.112143 -0.294427 -0.088516
15.94747 12.62670 7.08729 0.234592 -0.247434 0.155074
17.73784 16.54096 6.78017 0.007832 0.001419 -0.000211
17.82215 15.64305 8.31586 0.000324 0.005120 -0.000564
16.79838 15.05004 6.99349 0.014171 0.006848 0.004897
19.29967 15.05577 4.32394 -0.005552 -0.016026 0.006511
20.62711 16.05143 7.45424 -0.000190 0.030564 0.023194
19.32977 8.36122 4.99913 -0.018509 -0.003837 0.022954
20.15949 8.05563 7.27305 -0.014826 0.008578 -0.012967
15.78488 5.79492 5.88802 0.027204 -0.010785 0.008051
16.79164 7.29130 4.20238 0.028194 -0.054084 0.071025
15.76991 8.33930 8.42035 -0.061625 0.045033 0.004316
16.36764 5.96154 8.49795 -0.012108 0.007643 -0.027393
18.13751 8.70126 9.85073 -0.048325 -0.194714 -0.054641
18.75551 7.14197 9.82354 -0.201340 0.133005 -0.067226
18.82414 5.40102 4.17243 0.082363 0.015573 -0.079048
18.37215 4.42599 5.45131 0.048813 -0.130424 0.070954
-----------------------------------------------------------------------------------
total drift: -0.047124 -0.020753 -0.015408
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1418542621 eV
energy without entropy= -383.1917995415 energy(sigma->0) = -383.15850269
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.673 1.500 0.013 2.187
5 0.677 1.532 0.018 2.227
6 0.671 1.504 0.017 2.192
7 0.667 0.959 0.333 1.959
8 0.672 0.959 0.318 1.950
9 0.678 0.962 0.267 1.908
10 0.682 1.001 0.248 1.931
11 0.679 0.983 0.237 1.899
12 0.668 0.975 0.344 1.987
13 0.672 0.959 0.318 1.950
14 0.673 0.966 0.275 1.914
15 0.679 0.980 0.236 1.894
16 0.680 0.980 0.237 1.897
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.945 0.010 4.200
21 1.244 2.941 0.010 4.195
22 1.234 2.980 0.005 4.218
23 1.242 2.952 0.010 4.203
24 1.245 2.946 0.010 4.201
25 0.974 2.205 0.006 3.185
26 0.963 2.240 0.014 3.218
27 0.973 2.222 0.015 3.209
28 0.975 2.199 0.006 3.179
29 0.961 2.230 0.014 3.205
30 0.964 2.240 0.014 3.218
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.154 0.001 0.000 0.155
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.166
49 0.162 0.004 0.000 0.166
50 0.158 0.004 0.000 0.162
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.147 0.006 0.000 0.153
55 0.165 0.002 0.000 0.167
56 0.164 0.003 0.000 0.167
57 0.160 0.002 0.000 0.162
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.152
69 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.13 55.84 3.05 92.02
total amount of memory used by VASP MPI-rank0 563018. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7986. 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): 729.017
User time (sec): 655.518
System time (sec): 73.499
Elapsed time (sec): 730.207
Maximum memory used (kb): 1305212.
Average memory used (kb): N/A
Minor page faults: 391213
Major page faults: 0
Voluntary context switches: 12528