./iterations/neb0_image06_iter26_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:08:51
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.367 0.571 0.412- 32 1.10 31 1.10 8 1.86 7 1.87
2 0.363 0.459 0.557- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.459 0.499 0.393- 37 1.09 39 1.10 38 1.10 8 1.88
4 0.624 0.622 0.351- 52 1.10 53 1.11 13 1.86 12 1.88
5 0.591 0.527 0.503- 57 1.10 56 1.10 55 1.10 12 1.87
6 0.636 0.727 0.505- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.345 0.544 0.523- 17 1.65 18 1.66 2 1.87 1 1.87
8 0.429 0.581 0.408- 20 1.66 19 1.68 1 1.86 3 1.88
9 0.239 0.547 0.557- 43 1.49 42 1.50 18 1.63 25 1.75
10 0.197 0.461 0.699- 45 1.49 44 1.49 27 1.73 25 1.76
11 0.220 0.401 0.516- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.581 0.560 0.388- 22 1.64 21 1.66 5 1.87 4 1.88
13 0.618 0.710 0.388- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.574 0.434 0.248- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.543 0.300 0.315- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.641 0.331 0.317- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.358 0.601 0.599- 33 0.98 7 1.65
18 0.289 0.543 0.516- 9 1.63 7 1.66
19 0.442 0.617 0.506- 40 0.97 8 1.68
20 0.441 0.634 0.326- 41 0.98 8 1.66
21 0.533 0.600 0.383- 54 0.99 12 1.66
22 0.581 0.495 0.321- 12 1.64 14 1.65
23 0.563 0.725 0.376- 61 0.97 13 1.68
24 0.645 0.760 0.318- 62 0.97 13 1.66
25 0.219 0.469 0.591- 9 1.75 10 1.76 11 1.76
26 0.214 0.422 0.406- 49 1.02 48 1.02 11 1.72
27 0.146 0.500 0.719- 51 1.02 50 1.02 10 1.73
28 0.587 0.356 0.291- 14 1.73 16 1.76 15 1.76
29 0.682 0.377 0.265- 70 1.01 69 1.02 16 1.72
30 0.519 0.257 0.228- 71 1.02 72 1.02 15 1.72
31 0.358 0.535 0.360- 1 1.10
32 0.352 0.619 0.395- 1 1.10
33 0.387 0.619 0.589- 17 0.98
34 0.355 0.421 0.508- 2 1.10
35 0.348 0.445 0.621- 2 1.10
36 0.400 0.458 0.567- 2 1.10
37 0.494 0.508 0.390- 3 1.09
38 0.449 0.475 0.330- 3 1.10
39 0.452 0.464 0.448- 3 1.10
40 0.473 0.630 0.513- 19 0.97
41 0.473 0.633 0.310- 20 0.98
42 0.237 0.591 0.637- 9 1.50
43 0.210 0.575 0.485- 9 1.49
44 0.190 0.388 0.713- 10 1.49
45 0.229 0.490 0.765- 10 1.49
46 0.263 0.365 0.522- 11 1.49
47 0.182 0.357 0.543- 11 1.49
48 0.241 0.437 0.370- 26 1.02
49 0.186 0.446 0.384- 26 1.02
50 0.146 0.549 0.734- 27 1.02
51 0.118 0.486 0.685- 27 1.02
52 0.658 0.604 0.369- 4 1.10
53 0.623 0.622 0.277- 4 1.11
54 0.537 0.649 0.379- 21 0.99
55 0.623 0.500 0.507- 5 1.10
56 0.565 0.492 0.523- 5 1.10
57 0.592 0.568 0.553- 5 1.10
58 0.630 0.780 0.523- 6 1.10
59 0.671 0.716 0.514- 6 1.10
60 0.617 0.697 0.552- 6 1.10
61 0.552 0.771 0.373- 23 0.97
62 0.663 0.795 0.343- 24 0.97
63 0.527 0.432 0.220- 14 1.49
64 0.604 0.450 0.171- 14 1.49
65 0.563 0.249 0.376- 15 1.49
66 0.506 0.338 0.358- 15 1.49
67 0.651 0.337 0.414- 16 1.49
68 0.645 0.259 0.288- 16 1.49
69 0.696 0.418 0.296- 29 1.02
70 0.685 0.380 0.198- 29 1.01
71 0.497 0.280 0.187- 30 1.02
72 0.537 0.221 0.194- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.367403400 0.570953090 0.412309890
0.363282990 0.459236820 0.557394790
0.458603160 0.499037140 0.393158020
0.624224720 0.621885420 0.350703210
0.591277520 0.527155030 0.503339500
0.635591980 0.727183520 0.504718460
0.344537830 0.544411800 0.522757630
0.428865030 0.581001520 0.407924720
0.239178820 0.547176550 0.556834070
0.196956260 0.460830620 0.698634300
0.219924120 0.401408740 0.516013230
0.581224930 0.559844610 0.388372650
0.617797010 0.710234480 0.387511370
0.574324510 0.434435620 0.248349130
0.543176960 0.299962680 0.314896740
0.641403630 0.330876700 0.316687580
0.357535990 0.601152680 0.598641940
0.289256180 0.542590010 0.515711910
0.442093980 0.616502840 0.506273530
0.441220720 0.633557690 0.325525360
0.532678200 0.599988380 0.383262910
0.580757470 0.495341310 0.321222920
0.562869330 0.725436360 0.376028400
0.645214120 0.759638410 0.317558580
0.219395800 0.469087970 0.591130600
0.213824580 0.422455390 0.405524730
0.146489100 0.499794040 0.718891070
0.586811000 0.356323730 0.291427240
0.682383240 0.377189060 0.265387800
0.519404100 0.256904980 0.227902300
0.357808730 0.535258690 0.359822780
0.352220360 0.619374790 0.395074060
0.387402980 0.619443900 0.589018430
0.354660860 0.420568330 0.508112770
0.347596070 0.445330340 0.621135930
0.399654250 0.457922510 0.567397850
0.494432200 0.508379610 0.390315360
0.449348050 0.475074060 0.329720400
0.452376750 0.463809800 0.448003770
0.473017050 0.629973720 0.513204720
0.472816480 0.632846030 0.310070260
0.237341890 0.591412900 0.637182020
0.210158350 0.575311440 0.485306590
0.190270010 0.387710790 0.712916280
0.228506410 0.490003410 0.764696920
0.263186610 0.364808410 0.521886100
0.182313960 0.356796520 0.542693850
0.240852450 0.437269910 0.369666660
0.185881750 0.446030400 0.383500350
0.145738750 0.549417600 0.733729230
0.118499770 0.486056290 0.685271930
0.657674500 0.603738020 0.369230300
0.622556360 0.622424450 0.277052670
0.536509300 0.649251350 0.379043810
0.623320400 0.500320230 0.506747140
0.564864360 0.491900720 0.523105430
0.591970260 0.567766200 0.552883830
0.630323100 0.779958790 0.522827220
0.671173870 0.715758750 0.514007990
0.616608700 0.696611630 0.552460770
0.552057580 0.771059680 0.372925550
0.663116910 0.795291850 0.342569500
0.526709520 0.432369150 0.219563920
0.603593130 0.450421560 0.170874470
0.563169090 0.249215240 0.375987290
0.506389720 0.337974990 0.358100090
0.650705800 0.336987890 0.414161550
0.645270440 0.259482800 0.288480540
0.695820690 0.417823220 0.295753590
0.685450260 0.380000380 0.198110410
0.497038100 0.279973240 0.186917050
0.536809820 0.221209500 0.193927700
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)
0.36740340 0.57095309 0.41230989
0.36328299 0.45923682 0.55739479
0.45860316 0.49903714 0.39315802
0.62422472 0.62188542 0.35070321
0.59127752 0.52715503 0.50333950
0.63559198 0.72718352 0.50471846
0.34453783 0.54441180 0.52275763
0.42886503 0.58100152 0.40792472
0.23917882 0.54717655 0.55683407
0.19695626 0.46083062 0.69863430
0.21992412 0.40140874 0.51601323
0.58122493 0.55984461 0.38837265
0.61779701 0.71023448 0.38751137
0.57432451 0.43443562 0.24834913
0.54317696 0.29996268 0.31489674
0.64140363 0.33087670 0.31668758
0.35753599 0.60115268 0.59864194
0.28925618 0.54259001 0.51571191
0.44209398 0.61650284 0.50627353
0.44122072 0.63355769 0.32552536
0.53267820 0.59998838 0.38326291
0.58075747 0.49534131 0.32122292
0.56286933 0.72543636 0.37602840
0.64521412 0.75963841 0.31755858
0.21939580 0.46908797 0.59113060
0.21382458 0.42245539 0.40552473
0.14648910 0.49979404 0.71889107
0.58681100 0.35632373 0.29142724
0.68238324 0.37718906 0.26538780
0.51940410 0.25690498 0.22790230
0.35780873 0.53525869 0.35982278
0.35222036 0.61937479 0.39507406
0.38740298 0.61944390 0.58901843
0.35466086 0.42056833 0.50811277
0.34759607 0.44533034 0.62113593
0.39965425 0.45792251 0.56739785
0.49443220 0.50837961 0.39031536
0.44934805 0.47507406 0.32972040
0.45237675 0.46380980 0.44800377
0.47301705 0.62997372 0.51320472
0.47281648 0.63284603 0.31007026
0.23734189 0.59141290 0.63718202
0.21015835 0.57531144 0.48530659
0.19027001 0.38771079 0.71291628
0.22850641 0.49000341 0.76469692
0.26318661 0.36480841 0.52188610
0.18231396 0.35679652 0.54269385
0.24085245 0.43726991 0.36966666
0.18588175 0.44603040 0.38350035
0.14573875 0.54941760 0.73372923
0.11849977 0.48605629 0.68527193
0.65767450 0.60373802 0.36923030
0.62255636 0.62242445 0.27705267
0.53650930 0.64925135 0.37904381
0.62332040 0.50032023 0.50674714
0.56486436 0.49190072 0.52310543
0.59197026 0.56776620 0.55288383
0.63032310 0.77995879 0.52282722
0.67117387 0.71575875 0.51400799
0.61660870 0.69661163 0.55246077
0.55205758 0.77105968 0.37292555
0.66311691 0.79529185 0.34256950
0.52670952 0.43236915 0.21956392
0.60359313 0.45042156 0.17087447
0.56316909 0.24921524 0.37598729
0.50638972 0.33797499 0.35810009
0.65070580 0.33698789 0.41416155
0.64527044 0.25948280 0.28848054
0.69582069 0.41782322 0.29575359
0.68545026 0.38000038 0.19811041
0.49703810 0.27997324 0.18691705
0.53680982 0.22120950 0.19392770
position of ions in cartesian coordinates (Angst):
11.02210200 11.41906180 6.18464835
10.89848970 9.18473640 8.36092185
13.75809480 9.98074280 5.89737030
18.72674160 12.43770840 5.26054815
17.73832560 10.54310060 7.55009250
19.06775940 14.54367040 7.57077690
10.33613490 10.88823600 7.84136445
12.86595090 11.62003040 6.11887080
7.17536460 10.94353100 8.35251105
5.90868780 9.21661240 10.47951450
6.59772360 8.02817480 7.74019845
17.43674790 11.19689220 5.82558975
18.53391030 14.20468960 5.81267055
17.22973530 8.68871240 3.72523695
16.29530880 5.99925360 4.72345110
19.24210890 6.61753400 4.75031370
10.72607970 12.02305360 8.97962910
8.67768540 10.85180020 7.73567865
13.26281940 12.33005680 7.59410295
13.23662160 12.67115380 4.88288040
15.98034600 11.99976760 5.74894365
17.42272410 9.90682620 4.81834380
16.88607990 14.50872720 5.64042600
19.35642360 15.19276820 4.76337870
6.58187400 9.38175940 8.86695900
6.41473740 8.44910780 6.08287095
4.39467300 9.99588080 10.78336605
17.60433000 7.12647460 4.37140860
20.47149720 7.54378120 3.98081700
15.58212300 5.13809960 3.41853450
10.73426190 10.70517380 5.39734170
10.56661080 12.38749580 5.92611090
11.62208940 12.38887800 8.83527645
10.63982580 8.41136660 7.62169155
10.42788210 8.90660680 9.31703895
11.98962750 9.15845020 8.51096775
14.83296600 10.16759220 5.85473040
13.48044150 9.50148120 4.94580600
13.57130250 9.27619600 6.72005655
14.19051150 12.59947440 7.69807080
14.18449440 12.65692060 4.65105390
7.12025670 11.82825800 9.55773030
6.30475050 11.50622880 7.27959885
5.70810030 7.75421580 10.69374420
6.85519230 9.80006820 11.47045380
7.89559830 7.29616820 7.82829150
5.46941880 7.13593040 8.14040775
7.22557350 8.74539820 5.54499990
5.57645250 8.92060800 5.75250525
4.37216250 10.98835200 11.00593845
3.55499310 9.72112580 10.27907895
19.73023500 12.07476040 5.53845450
18.67669080 12.44848900 4.15579005
16.09527900 12.98502700 5.68565715
18.69961200 10.00640460 7.60120710
16.94593080 9.83801440 7.84658145
17.75910780 11.35532400 8.29325745
18.90969300 15.59917580 7.84240830
20.13521610 14.31517500 7.71011985
18.49826100 13.93223260 8.28691155
16.56172740 15.42119360 5.59388325
19.89350730 15.90583700 5.13854250
15.80128560 8.64738300 3.29345880
18.10779390 9.00843120 2.56311705
16.89507270 4.98430480 5.63980935
15.19169160 6.75949980 5.37150135
19.52117400 6.73975780 6.21242325
19.35811320 5.18965600 4.32720810
20.87462070 8.35646440 4.43630385
20.56350780 7.60000760 2.97165615
14.91114300 5.59946480 2.80375575
16.10429460 4.42419000 2.90891550
--------------------------------------------------------------------------------------------------------
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 1508455. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2384
Maximum index for augmentation-charges 4249 (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 : 306
total energy-change (2. order) : 0.1627920E+04 (-0.4227780E+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 = 16320.76262872
-Hartree energ DENC = -21836.96722928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26113438
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00845697
eigenvalues EBANDS = -925.99543117
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1627.91951181 eV
energy without entropy = 1627.91105483 energy(sigma->0) = 1627.91669282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1324757E+04 (-0.1246302E+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 = 16320.76262872
-Hartree energ DENC = -21836.96722928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26113438
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.03876680
eigenvalues EBANDS = -2250.70476335
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.16295585 eV
energy without entropy = 303.20172266 energy(sigma->0) = 303.17587812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6551099E+03 (-0.6490770E+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 = 16320.76262872
-Hartree energ DENC = -21836.96722928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26113438
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02092476
eigenvalues EBANDS = -2905.87439505
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -351.94698428 eV
energy without entropy = -351.96790905 energy(sigma->0) = -351.95395920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8093489E+02 (-0.8058468E+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 = 16320.76262872
-Hartree energ DENC = -21836.96722928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26113438
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03357924
eigenvalues EBANDS = -2986.82193788
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.88187263 eV
energy without entropy = -432.91545187 energy(sigma->0) = -432.89306571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1916838E+01 (-0.1913101E+01)
number of electron 184.0000032 magnetization
augmentation part 8.2866914 magnetization
Broyden mixing:
rms(total) = 0.42588E+01 rms(broyden)= 0.42563E+01
rms(prec ) = 0.44182E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.76262872
-Hartree energ DENC = -21836.96722928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.26113438
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03378056
eigenvalues EBANDS = -2988.73897742
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.79871085 eV
energy without entropy = -434.83249141 energy(sigma->0) = -434.80997104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4577231E+02 (-0.1482961E+02)
number of electron 184.0000032 magnetization
augmentation part 6.4102146 magnetization
Broyden mixing:
rms(total) = 0.20792E+01 rms(broyden)= 0.20784E+01
rms(prec ) = 0.21170E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1547
1.1547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.76262872
-Hartree energ DENC = -22261.43783032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.47924426
PAW double counting = 10129.96877818 -9984.47352750
entropy T*S EENTRO = 0.04288323
eigenvalues EBANDS = -2538.61027985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.02639769 eV
energy without entropy = -389.06928091 energy(sigma->0) = -389.04069210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3480438E+01 (-0.1254407E+01)
number of electron 184.0000033 magnetization
augmentation part 6.1127704 magnetization
Broyden mixing:
rms(total) = 0.10341E+01 rms(broyden)= 0.10339E+01
rms(prec ) = 0.10588E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2925
1.2925 1.2925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.76262872
-Hartree energ DENC = -22402.58813732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.70980289
PAW double counting = 15064.98107236 -14920.23497111
entropy T*S EENTRO = 0.04550006
eigenvalues EBANDS = -2401.46356069
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.54595950 eV
energy without entropy = -385.59145955 energy(sigma->0) = -385.56112618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1430692E+01 (-0.1843846E+00)
number of electron 184.0000032 magnetization
augmentation part 6.2104055 magnetization
Broyden mixing:
rms(total) = 0.41833E+00 rms(broyden)= 0.41828E+00
rms(prec ) = 0.43700E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4930
2.3131 1.0830 1.0830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.76262872
-Hartree energ DENC = -22474.50823044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.65315890
PAW double counting = 17274.73532588 -17130.20785468
entropy T*S EENTRO = 0.04614679
eigenvalues EBANDS = -2331.83814820
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11526742 eV
energy without entropy = -384.16141421 energy(sigma->0) = -384.13064969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5321303E+00 (-0.1015196E+00)
number of electron 184.0000032 magnetization
augmentation part 6.1765146 magnetization
Broyden mixing:
rms(total) = 0.13594E+00 rms(broyden)= 0.13571E+00
rms(prec ) = 0.15765E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2927
2.3146 1.0645 1.0645 0.7272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.76262872
-Hartree energ DENC = -22559.95191622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.96773599
PAW double counting = 18987.49898540 -18843.29240749
entropy T*S EENTRO = 0.04373252
eigenvalues EBANDS = -2249.85360162
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58313711 eV
energy without entropy = -383.62686963 energy(sigma->0) = -383.59771461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5556244E-01 (-0.4605854E-01)
number of electron 184.0000032 magnetization
augmentation part 6.1730017 magnetization
Broyden mixing:
rms(total) = 0.93181E-01 rms(broyden)= 0.92948E-01
rms(prec ) = 0.11011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1976
2.2852 1.2423 0.9725 0.9725 0.5152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.76262872
-Hartree energ DENC = -22571.65093414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.24792920
PAW double counting = 19015.04352385 -18870.80411675
entropy T*S EENTRO = 0.03877785
eigenvalues EBANDS = -2238.40708899
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52757467 eV
energy without entropy = -383.56635251 energy(sigma->0) = -383.54050061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1975895E-01 (-0.1994302E-01)
number of electron 184.0000032 magnetization
augmentation part 6.1678924 magnetization
Broyden mixing:
rms(total) = 0.71903E-01 rms(broyden)= 0.71730E-01
rms(prec ) = 0.87458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1660
2.2001 1.6469 1.0610 1.0610 0.5135 0.5135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.76262872
-Hartree energ DENC = -22583.38773347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46789114
PAW double counting = 19015.01744408 -18870.73433419
entropy T*S EENTRO = 0.03536210
eigenvalues EBANDS = -2226.91077970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50781572 eV
energy without entropy = -383.54317782 energy(sigma->0) = -383.51960308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2768516E-01 (-0.2264719E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1674255 magnetization
Broyden mixing:
rms(total) = 0.54736E-01 rms(broyden)= 0.54705E-01
rms(prec ) = 0.68846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2243
2.1760 2.1760 1.0819 1.0819 0.7461 0.7461 0.5618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.76262872
-Hartree energ DENC = -22596.50646979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.69388754
PAW double counting = 19006.44356372 -18862.11319552
entropy T*S EENTRO = 0.04156921
eigenvalues EBANDS = -2214.04382003
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48013056 eV
energy without entropy = -383.52169977 energy(sigma->0) = -383.49398696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1165064E-01 (-0.1611377E-01)
number of electron 184.0000032 magnetization
augmentation part 6.1660805 magnetization
Broyden mixing:
rms(total) = 0.97211E-01 rms(broyden)= 0.96837E-01
rms(prec ) = 0.10840E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2035
2.4209 2.4209 1.1200 1.1200 0.9288 0.6379 0.4896 0.4896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.76262872
-Hartree energ DENC = -22615.72960217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03215341
PAW double counting = 19004.63148847 -18860.25713109
entropy T*S EENTRO = 0.04315696
eigenvalues EBANDS = -2195.19287982
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46847992 eV
energy without entropy = -383.51163688 energy(sigma->0) = -383.48286557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1479222E-01 (-0.8093669E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1636640 magnetization
Broyden mixing:
rms(total) = 0.48959E-01 rms(broyden)= 0.48719E-01
rms(prec ) = 0.56739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
2.6747 2.6747 1.1184 1.1184 1.0345 0.5897 0.5897 0.4572 0.4572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.76262872
-Hartree energ DENC = -22626.51834459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19989220
PAW double counting = 19002.06620845 -18857.66788942
entropy T*S EENTRO = 0.04003979
eigenvalues EBANDS = -2184.57792846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45368770 eV
energy without entropy = -383.49372750 energy(sigma->0) = -383.46703430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7476657E-03 (-0.1905783E-02)
number of electron 184.0000032 magnetization
augmentation part 6.1645316 magnetization
Broyden mixing:
rms(total) = 0.24716E-01 rms(broyden)= 0.24372E-01
rms(prec ) = 0.31305E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1671
2.8577 2.5982 1.0911 1.0911 0.9693 0.9693 0.5765 0.5765 0.4704 0.4704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.76262872
-Hartree energ DENC = -22635.07079500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30559838
PAW double counting = 18984.35438397 -18839.93497071
entropy T*S EENTRO = 0.04239764
eigenvalues EBANDS = -2176.15538398
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45443537 eV
energy without entropy = -383.49683301 energy(sigma->0) = -383.46856792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6250769E-02 (-0.5618062E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1630356 magnetization
Broyden mixing:
rms(total) = 0.25932E-01 rms(broyden)= 0.25881E-01
rms(prec ) = 0.31612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2421
3.5451 2.4731 1.4156 1.0832 1.0832 1.0224 1.0224 0.5449 0.5449 0.4641
0.4641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.76262872
-Hartree energ DENC = -22640.65953584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36430354
PAW double counting = 18976.96183711 -18832.54175100
entropy T*S EENTRO = 0.04044866
eigenvalues EBANDS = -2170.63032292
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46068614 eV
energy without entropy = -383.50113480 energy(sigma->0) = -383.47416903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1054292E-01 (-0.7436118E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1613734 magnetization
Broyden mixing:
rms(total) = 0.17720E-01 rms(broyden)= 0.17624E-01
rms(prec ) = 0.20997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3067
4.2090 2.5192 2.0868 1.1678 1.0113 1.0113 0.8142 0.8142 0.5533 0.5533
0.4701 0.4701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.76262872
-Hartree energ DENC = -22651.70215343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47044293
PAW double counting = 18962.64256663 -18818.21560049
entropy T*S EENTRO = 0.04240008
eigenvalues EBANDS = -2159.71321911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47122906 eV
energy without entropy = -383.51362914 energy(sigma->0) = -383.48536242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1030320E-01 (-0.5850846E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1606272 magnetization
Broyden mixing:
rms(total) = 0.98959E-02 rms(broyden)= 0.98498E-02
rms(prec ) = 0.11625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3401
4.6276 2.5182 2.1021 1.0931 1.0931 1.1736 1.0430 1.0430 0.6798 0.5518
0.5518 0.4720 0.4720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.76262872
-Hartree energ DENC = -22657.96537256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49962899
PAW double counting = 18950.61624599 -18806.18882572
entropy T*S EENTRO = 0.04200060
eigenvalues EBANDS = -2153.48954388
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48153226 eV
energy without entropy = -383.52353286 energy(sigma->0) = -383.49553246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.9143705E-02 (-0.2309435E-03)
number of electron 184.0000032 magnetization
augmentation part 6.1619550 magnetization
Broyden mixing:
rms(total) = 0.97826E-02 rms(broyden)= 0.97506E-02
rms(prec ) = 0.11344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3839
5.0740 2.5160 2.5160 1.1565 1.1565 1.1520 1.1520 1.1144 0.7498 0.7498
0.5498 0.5498 0.4692 0.4692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.76262872
-Hartree energ DENC = -22660.66035153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49035569
PAW double counting = 18946.07814817 -18801.64701018
entropy T*S EENTRO = 0.04189399
eigenvalues EBANDS = -2150.79804643
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49067597 eV
energy without entropy = -383.53256996 energy(sigma->0) = -383.50464063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6840869E-02 (-0.5405908E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1615887 magnetization
Broyden mixing:
rms(total) = 0.65942E-02 rms(broyden)= 0.65808E-02
rms(prec ) = 0.75120E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4939
6.4257 2.9362 2.3862 1.7611 1.1690 1.1690 1.0432 1.0432 0.8365 0.8365
0.7627 0.5504 0.5504 0.4695 0.4695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.76262872
-Hartree energ DENC = -22662.69218800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49459474
PAW double counting = 18951.07254435 -18806.64292350
entropy T*S EENTRO = 0.04250698
eigenvalues EBANDS = -2148.77638573
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49751684 eV
energy without entropy = -383.54002382 energy(sigma->0) = -383.51168583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4984615E-02 (-0.7936135E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1616396 magnetization
Broyden mixing:
rms(total) = 0.27918E-02 rms(broyden)= 0.27409E-02
rms(prec ) = 0.33000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5214
6.8658 3.1466 2.4066 1.9376 1.1216 1.1216 1.1581 1.1581 0.8992 0.8992
0.7950 0.7950 0.5498 0.5498 0.4694 0.4694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.76262872
-Hartree energ DENC = -22664.16366390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49029386
PAW double counting = 18952.38720454 -18807.95550979
entropy T*S EENTRO = 0.04310664
eigenvalues EBANDS = -2147.30826713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50250145 eV
energy without entropy = -383.54560809 energy(sigma->0) = -383.51687033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3310972E-02 (-0.2110231E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1613094 magnetization
Broyden mixing:
rms(total) = 0.26726E-02 rms(broyden)= 0.26685E-02
rms(prec ) = 0.30665E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5442
7.2583 3.3155 2.3166 1.7094 1.7094 1.4488 1.0669 1.0669 0.9157 0.9157
0.8800 0.8800 0.7293 0.5501 0.5501 0.4694 0.4694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.76262872
-Hartree energ DENC = -22664.60471465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48847036
PAW double counting = 18955.90519970 -18811.47362151
entropy T*S EENTRO = 0.04332575
eigenvalues EBANDS = -2146.86880639
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50581242 eV
energy without entropy = -383.54913818 energy(sigma->0) = -383.52025434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2241051E-02 (-0.1865121E-04)
number of electron 184.0000032 magnetization
augmentation part 6.1611355 magnetization
Broyden mixing:
rms(total) = 0.19932E-02 rms(broyden)= 0.19775E-02
rms(prec ) = 0.23004E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6027
7.6821 3.8586 2.2423 2.2423 1.8813 1.0570 1.0570 1.2131 1.0341 1.0341
1.1115 0.8351 0.7808 0.7808 0.5501 0.5501 0.4694 0.4694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.76262872
-Hartree energ DENC = -22664.87814202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48517141
PAW double counting = 18957.50292145 -18813.07110267
entropy T*S EENTRO = 0.04331387
eigenvalues EBANDS = -2146.59454983
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50805347 eV
energy without entropy = -383.55136734 energy(sigma->0) = -383.52249143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1479549E-02 (-0.8897317E-05)
number of electron 184.0000032 magnetization
augmentation part 6.1611043 magnetization
Broyden mixing:
rms(total) = 0.15961E-02 rms(broyden)= 0.15957E-02
rms(prec ) = 0.17701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6260
7.8906 4.2784 2.4515 2.4515 1.4698 1.4698 1.1432 1.1432 1.1115 1.1115
0.9988 0.9142 0.9142 0.7531 0.7531 0.5502 0.5502 0.4694 0.4694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.76262872
-Hartree energ DENC = -22665.03460616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48249821
PAW double counting = 18958.87504627 -18814.44310274
entropy T*S EENTRO = 0.04357456
eigenvalues EBANDS = -2146.43727746
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50953302 eV
energy without entropy = -383.55310758 energy(sigma->0) = -383.52405788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.5726988E-03 (-0.4031839E-05)
number of electron 184.0000032 magnetization
augmentation part 6.1610909 magnetization
Broyden mixing:
rms(total) = 0.64901E-03 rms(broyden)= 0.64209E-03
rms(prec ) = 0.74690E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6492
8.2101 4.6020 2.5532 2.5532 1.5990 1.5990 1.1752 1.1752 1.0061 1.0061
1.0473 1.0473 0.9951 0.7962 0.7962 0.7833 0.5502 0.5502 0.4694 0.4694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.76262872
-Hartree energ DENC = -22665.08644156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48130698
PAW double counting = 18958.64870988 -18814.21669025
entropy T*S EENTRO = 0.04377551
eigenvalues EBANDS = -2146.38510059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51010572 eV
energy without entropy = -383.55388123 energy(sigma->0) = -383.52469756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2531191E-03 (-0.8205352E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1611169 magnetization
Broyden mixing:
rms(total) = 0.47178E-03 rms(broyden)= 0.47002E-03
rms(prec ) = 0.57592E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7105
8.4990 5.1698 2.8350 2.5133 1.9369 1.9369 1.1865 1.1865 1.2500 1.0639
1.0639 0.9545 0.9545 0.5501 0.5501 0.4694 0.4694 0.8987 0.8987 0.7669
0.7669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.76262872
-Hartree energ DENC = -22665.11407565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48016249
PAW double counting = 18958.08898666 -18813.65683781
entropy T*S EENTRO = 0.04389558
eigenvalues EBANDS = -2146.35682443
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51035884 eV
energy without entropy = -383.55425442 energy(sigma->0) = -383.52499070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2159414E-03 (-0.1174436E-05)
number of electron 184.0000032 magnetization
augmentation part 6.1611310 magnetization
Broyden mixing:
rms(total) = 0.39826E-03 rms(broyden)= 0.39747E-03
rms(prec ) = 0.48007E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7047
8.6419 5.4483 3.0366 2.5127 1.9199 1.9199 1.1519 1.1519 1.3327 0.9963
0.9963 1.0556 1.0556 0.5501 0.5501 0.4694 0.4694 0.9735 0.8132 0.8132
0.8229 0.8229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.76262872
-Hartree energ DENC = -22665.16518238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47991415
PAW double counting = 18957.39257681 -18812.96043337
entropy T*S EENTRO = 0.04405327
eigenvalues EBANDS = -2146.30583758
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51057478 eV
energy without entropy = -383.55462805 energy(sigma->0) = -383.52525921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.7707655E-04 (-0.7056008E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1611057 magnetization
Broyden mixing:
rms(total) = 0.37486E-03 rms(broyden)= 0.37444E-03
rms(prec ) = 0.43429E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6692
8.7009 5.5792 3.0856 2.4903 1.9641 1.9641 1.2027 1.2027 1.2959 1.0378
1.0378 1.0177 1.0177 1.0206 0.5501 0.5501 0.8161 0.8161 0.8044 0.8044
0.4694 0.4694 0.4951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.76262872
-Hartree energ DENC = -22665.19940888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48007500
PAW double counting = 18957.13943751 -18812.70737896
entropy T*S EENTRO = 0.04415430
eigenvalues EBANDS = -2146.27186514
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51065186 eV
energy without entropy = -383.55480616 energy(sigma->0) = -383.52536996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2724268E-04 (-0.2646057E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1611148 magnetization
Broyden mixing:
rms(total) = 0.31451E-03 rms(broyden)= 0.31431E-03
rms(prec ) = 0.37127E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6743
8.8482 5.7324 3.1665 2.4500 2.0634 2.0634 1.2379 1.2379 1.3163 1.0463
1.0463 1.0211 1.0211 0.5501 0.5501 0.4694 0.4694 0.9475 0.8819 0.8819
0.7921 0.7921 0.7986 0.7986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.76262872
-Hartree energ DENC = -22665.22056908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48011464
PAW double counting = 18957.15646607 -18812.72440738
entropy T*S EENTRO = 0.04421229
eigenvalues EBANDS = -2146.25082997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51067910 eV
energy without entropy = -383.55489140 energy(sigma->0) = -383.52541653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2670151E-04 (-0.1833707E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1611144 magnetization
Broyden mixing:
rms(total) = 0.27401E-03 rms(broyden)= 0.27385E-03
rms(prec ) = 0.32998E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7500
9.3316 6.2332 3.6442 2.3624 2.3624 2.3072 1.3887 1.3887 1.2073 1.2073
1.2431 1.0858 1.0858 0.9406 0.9406 0.5501 0.5501 0.4694 0.4694 0.9912
0.8157 0.7726 0.7726 0.8146 0.8146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.76262872
-Hartree energ DENC = -22665.24869516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48023537
PAW double counting = 18957.12625025 -18812.69420849
entropy T*S EENTRO = 0.04429462
eigenvalues EBANDS = -2146.22291672
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51070580 eV
energy without entropy = -383.55500043 energy(sigma->0) = -383.52547068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3299689E-04 (-0.3797537E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1611276 magnetization
Broyden mixing:
rms(total) = 0.22049E-03 rms(broyden)= 0.21950E-03
rms(prec ) = 0.27596E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7339
9.6064 6.5245 3.8438 2.4676 2.4676 1.6647 1.4674 1.4674 1.1824 1.1824
1.3541 1.1611 1.1611 1.0250 0.9202 0.9202 0.8178 0.8178 0.5501 0.5501
0.4694 0.4694 0.7833 0.7833 0.7942 0.6308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.76262872
-Hartree energ DENC = -22665.30814560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48038283
PAW double counting = 18957.04729653 -18812.61526473
entropy T*S EENTRO = 0.04449240
eigenvalues EBANDS = -2146.16383455
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51073880 eV
energy without entropy = -383.55523120 energy(sigma->0) = -383.52556960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.1529634E-05 (-0.4625251E-06)
number of electron 184.0000032 magnetization
augmentation part 6.1611276 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16320.76262872
-Hartree energ DENC = -22665.31752479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48042940
PAW double counting = 18957.08145877 -18812.64943805
entropy T*S EENTRO = 0.04453302
eigenvalues EBANDS = -2146.15453300
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51074033 eV
energy without entropy = -383.55527335 energy(sigma->0) = -383.52558467
--------------------------------------------------------------------------------------------------------
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 -57.1522 2 -57.2353 3 -57.1890 4 -58.0032 5 -57.8905
6 -58.3573 7 -92.8698 8 -92.8807 9 -93.0890 10 -92.9410
11 -92.9089 12 -93.5892 13 -93.9562 14 -93.4195 15 -93.0084
16 -93.1480 17 -79.1845 18 -79.6678 19 -79.8500 20 -79.4841
21 -80.0248 22 -80.1437 23 -80.9977 24 -80.6181 25 -72.0943
26 -72.3001 27 -72.4638 28 -72.1631 29 -72.6513 30 -72.3442
31 -41.3116 32 -41.2276 33 -43.2865 34 -41.0531 35 -41.0162
36 -41.0670 37 -41.0463 38 -41.0470 39 -41.0656 40 -44.1843
41 -43.7513 42 -39.8619 43 -39.7736 44 -39.9557 45 -39.9512
46 -39.8742 47 -39.9257 48 -42.9994 49 -43.0252 50 -43.1405
51 -43.1608 52 -42.1055 53 -42.0410 54 -43.8657 55 -41.6725
56 -41.6208 57 -41.7189 58 -42.1727 59 -42.1439 60 -42.1247
61 -45.2819 62 -45.0446 63 -40.1632 64 -40.1309 65 -40.0879
66 -40.0574 67 -40.0882 68 -40.0856 69 -43.3985 70 -43.3703
71 -43.0440 72 -43.0562
E-fermi : -5.3086 XC(G=0): -1.0224 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5118 2.00000
2 -24.9241 2.00000
3 -24.5767 2.00000
4 -24.3472 2.00000
5 -24.0342 2.00000
6 -23.9482 2.00000
7 -23.7476 2.00000
8 -23.4251 2.00000
9 -20.8169 2.00000
10 -20.6266 2.00000
11 -20.4932 2.00000
12 -20.4482 2.00000
13 -19.7926 2.00000
14 -19.6434 2.00000
15 -17.6414 2.00000
16 -17.1409 2.00000
17 -16.7665 2.00000
18 -16.7283 2.00000
19 -16.2411 2.00000
20 -15.9502 2.00000
21 -14.2198 2.00000
22 -13.8195 2.00000
23 -13.4767 2.00000
24 -13.0888 2.00000
25 -12.9942 2.00000
26 -12.8695 2.00000
27 -12.7254 2.00000
28 -12.6059 2.00000
29 -12.2069 2.00000
30 -12.1139 2.00000
31 -11.8034 2.00000
32 -11.6919 2.00000
33 -11.5753 2.00000
34 -11.4801 2.00000
35 -11.4545 2.00000
36 -11.4154 2.00000
37 -10.9432 2.00000
38 -10.5971 2.00000
39 -10.4562 2.00000
40 -10.4134 2.00000
41 -10.2241 2.00000
42 -10.1222 2.00000
43 -9.8701 2.00000
44 -9.8078 2.00000
45 -9.7516 2.00000
46 -9.7130 2.00000
47 -9.6548 2.00000
48 -9.5794 2.00000
49 -9.5138 2.00000
50 -9.4853 2.00000
51 -9.3049 2.00000
52 -9.2166 2.00000
53 -9.1706 2.00000
54 -9.0942 2.00000
55 -8.9642 2.00000
56 -8.9052 2.00000
57 -8.8241 2.00000
58 -8.7807 2.00000
59 -8.6474 2.00000
60 -8.5278 2.00000
61 -8.5127 2.00000
62 -8.5024 2.00000
63 -8.4414 2.00000
64 -8.3380 2.00000
65 -8.2495 2.00000
66 -8.1892 2.00000
67 -8.0257 2.00000
68 -7.8502 2.00000
69 -7.8172 2.00000
70 -7.6524 2.00000
71 -7.6216 2.00000
72 -7.4820 2.00000
73 -7.4364 2.00000
74 -7.3919 2.00000
75 -7.2675 2.00000
76 -7.2481 2.00000
77 -7.2321 2.00000
78 -7.1843 2.00000
79 -7.0273 2.00000
80 -6.9316 2.00000
81 -6.7451 2.00000
82 -6.5648 2.00000
83 -6.4438 2.00000
84 -6.4148 2.00000
85 -6.2515 2.00000
86 -6.2298 2.00000
87 -6.1651 2.00000
88 -5.7746 2.00478
89 -5.7124 2.01501
90 -5.5162 2.05729
91 -5.4996 2.03961
92 -5.4388 1.88331
93 -1.1016 -0.00000
94 -0.6184 -0.00000
95 -0.4411 -0.00000
96 -0.3664 -0.00000
97 -0.3336 -0.00000
98 -0.2191 -0.00000
99 -0.1160 -0.00000
100 0.1005 0.00000
101 0.1359 0.00000
102 0.1426 0.00000
103 0.1782 0.00000
104 0.2996 0.00000
105 0.3272 0.00000
106 0.3885 0.00000
107 0.4341 0.00000
108 0.4554 0.00000
109 0.4931 0.00000
110 0.5313 0.00000
111 0.5470 0.00000
112 0.6144 0.00000
113 0.6417 0.00000
114 0.6480 0.00000
115 0.7270 0.00000
116 0.7516 0.00000
117 0.7593 0.00000
118 0.7943 0.00000
119 0.8273 0.00000
120 0.8825 0.00000
121 0.8952 0.00000
122 0.9440 0.00000
123 0.9534 0.00000
124 0.9714 0.00000
125 0.9932 0.00000
126 1.0289 0.00000
127 1.0703 0.00000
128 1.0798 0.00000
129 1.1149 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
10.154 13.502 0.001 -0.003 -0.001 -0.002 0.009 0.005
13.502 17.952 0.001 -0.004 -0.002 -0.003 0.012 0.006
0.001 0.001 -4.294 -0.002 0.001 8.401 0.004 -0.002
-0.003 -0.004 -0.002 -4.289 -0.002 0.004 8.393 0.003
-0.001 -0.002 0.001 -0.002 -4.287 -0.002 0.003 8.389
-0.002 -0.003 8.401 0.004 -0.002 -18.572 -0.008 0.004
0.009 0.012 0.004 8.393 0.003 -0.008 -18.556 -0.007
0.005 0.006 -0.002 0.003 8.389 0.004 -0.007 -18.549
total augmentation occupancy for first ion, spin component: 1
7.347 -3.127 0.058 -0.172 -0.098 0.008 -0.027 -0.015
-3.127 1.356 -0.042 0.138 0.076 -0.004 0.015 0.008
0.058 -0.042 1.599 -0.003 0.000 0.140 0.005 -0.003
-0.172 0.138 -0.003 1.604 -0.010 0.004 0.130 0.003
-0.098 0.076 0.000 -0.010 1.610 -0.003 0.003 0.126
0.008 -0.004 0.140 0.004 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.130 0.003 0.001 0.011 0.000
-0.015 0.008 -0.003 0.003 0.126 -0.000 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 4620.90718 5751.20221 5948.64082 1651.64065 975.55489 -2197.72656
Hartree 6367.15293 7820.04536 8478.19938 1388.78963 804.32476 -2013.74813
E(xc) -723.19754 -723.93945 -725.23421 0.73102 0.40637 -0.20288
Local -12922.67567-15548.58052-16462.46615 -3014.97774 -1752.22164 4215.61729
n-local -65.88755 -62.56390 -66.33484 0.36838 0.45687 0.45803
augment 8.27200 9.75458 13.50436 -1.30935 -1.11847 -0.10806
Kinetic 2693.93855 2729.82367 2789.37727 -23.40662 -27.52154 -4.54622
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.7273603 -11.4953040 -11.5506272 1.8359778 -0.1187581 -0.2565169
in kB -1.5536421 -2.0463906 -2.0562392 0.3268402 -0.0211413 -0.0456651
external PRESSURE = -1.8854240 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
-----------------------------------------------------------------------------------------------
0.120E+03 -.330E+02 0.113E+03 -.119E+03 0.324E+02 -.110E+03 -.145E+01 0.623E+00 -.297E+01 -.531E-03 -.282E-03 -.129E-02
0.216E+01 0.155E+03 -.774E+02 -.325E+01 -.152E+03 0.765E+02 0.114E+01 -.293E+01 0.929E+00 -.111E-02 -.230E-02 0.314E-03
0.376E+02 0.134E+03 0.284E+02 -.388E+02 -.131E+03 -.279E+02 0.106E+01 -.261E+01 -.481E+00 0.151E-02 -.146E-02 -.102E-02
-.193E+03 -.175E+02 0.559E+02 0.190E+03 0.176E+02 -.537E+02 0.281E+01 -.126E+00 -.218E+01 0.329E-03 -.152E-03 -.165E-03
-.113E+03 0.581E+02 -.176E+03 0.112E+03 -.573E+02 0.174E+03 0.696E+00 -.790E+00 0.273E+01 0.713E-03 -.452E-03 -.246E-03
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0.386E+02 0.266E+02 -.268E+01 -.346E+02 -.277E+02 0.232E+01 -.421E+01 0.104E+01 0.335E+00 -.257E-02 -.105E-02 -.107E-03
0.751E+02 0.134E+02 0.478E+02 -.761E+02 -.164E+02 -.490E+02 0.113E+01 0.279E+01 0.117E+01 0.136E-02 -.287E-03 -.961E-03
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0.347E+02 0.137E+03 -.691E+02 -.364E+02 -.138E+03 0.706E+02 0.179E+01 0.122E+01 -.153E+01 -.425E-03 -.130E-02 -.136E-02
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0.928E+02 -.204E+03 -.279E+03 -.120E+03 0.211E+03 0.306E+03 0.267E+02 -.753E+01 -.267E+02 -.247E-02 0.137E-03 0.106E-02
0.171E+03 -.660E+02 0.660E+02 -.171E+03 0.641E+02 -.806E+02 0.277E+00 0.191E+01 0.145E+02 -.602E-02 -.197E-02 0.871E-03
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0.145E+03 -.235E+03 0.264E+03 -.175E+03 0.255E+03 -.277E+03 0.307E+02 -.198E+02 0.134E+02 0.167E-02 0.591E-03 -.158E-02
0.483E+02 -.595E+02 0.173E+02 -.772E+02 0.397E+02 -.162E+02 0.289E+02 0.201E+02 -.109E+01 0.226E-02 -.406E-03 -.820E-03
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0.133E+03 0.516E+02 -.534E+02 -.132E+03 -.525E+02 0.538E+02 -.663E+00 0.878E+00 -.370E+00 -.320E-02 -.101E-02 0.137E-02
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0.417E+02 0.360E+02 0.709E+02 -.432E+02 -.394E+02 -.748E+02 0.142E+01 0.339E+01 0.381E+01 -.316E-03 -.375E-03 -.468E-03
0.542E+02 -.720E+02 0.392E+02 -.565E+02 0.767E+02 -.405E+02 0.221E+01 -.468E+01 0.129E+01 -.374E-03 0.253E-03 -.323E-03
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0.200E+02 0.453E+02 -.705E+02 -.223E+02 -.467E+02 0.751E+02 0.227E+01 0.138E+01 -.466E+01 -.621E-03 -.517E-03 0.363E-03
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0.892E+01 0.673E+02 -.424E+02 -.991E+01 -.708E+02 0.464E+02 0.863E+00 0.348E+01 -.401E+01 0.374E-03 -.485E-03 -.197E-03
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0.269E+02 -.497E+02 -.382E+02 -.270E+02 0.515E+02 0.407E+02 0.607E-01 -.185E+01 -.245E+01 -.784E-03 -.400E-03 0.175E-03
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0.485E+02 0.504E+02 -.473E+01 -.508E+02 -.522E+02 0.553E+01 0.230E+01 0.188E+01 -.805E+00 -.663E-04 0.178E-03 0.225E-03
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0.888E+02 -.227E+02 0.490E+02 -.947E+02 0.260E+02 -.514E+02 0.596E+01 -.325E+01 0.239E+01 -.506E-03 0.767E-04 0.121E-03
0.339E+02 -.795E+02 -.319E+02 -.341E+02 0.865E+02 0.336E+02 0.162E+00 -.700E+01 -.169E+01 -.135E-04 -.651E-03 -.166E-03
0.935E+02 0.173E+02 0.232E+02 -.995E+02 -.193E+02 -.267E+02 0.597E+01 0.200E+01 0.348E+01 0.484E-03 0.403E-04 0.171E-03
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0.659E+01 -.876E+02 0.953E+01 -.586E+01 0.949E+02 -.999E+01 -.640E+00 -.748E+01 0.479E+00 0.287E-03 -.218E-03 -.102E-03
-.781E+02 0.386E+02 -.390E+02 0.827E+02 -.412E+02 0.393E+02 -.465E+01 0.265E+01 -.292E+00 0.109E-03 -.130E-03 -.452E-04
0.170E+02 0.517E+02 -.565E+02 -.208E+02 -.551E+02 0.580E+02 0.386E+01 0.347E+01 -.148E+01 0.255E-03 -.197E-03 -.654E-04
-.253E+02 -.290E+02 -.777E+02 0.254E+02 0.329E+02 0.814E+02 -.890E-01 -.390E+01 -.366E+01 0.210E-03 -.610E-04 -.285E-04
-.159E+02 -.772E+02 -.412E+02 0.151E+02 0.823E+02 0.426E+02 0.762E+00 -.512E+01 -.140E+01 0.676E-04 0.249E-04 0.182E-04
-.873E+02 -.608E+01 -.332E+02 0.925E+02 0.496E+01 0.339E+02 -.522E+01 0.112E+01 -.744E+00 0.759E-04 -.276E-04 0.958E-05
-.305E+00 0.612E+01 -.712E+02 -.246E+01 -.908E+01 0.747E+02 0.277E+01 0.297E+01 -.356E+01 0.129E-03 0.768E-06 -.481E-05
0.402E+02 -.125E+03 0.894E+01 -.432E+02 0.132E+03 -.940E+01 0.299E+01 -.778E+01 0.458E+00 0.886E-04 0.303E-03 -.617E-04
-.829E+02 -.965E+02 -.178E+02 0.876E+02 0.103E+03 0.208E+02 -.471E+01 -.620E+01 -.299E+01 0.750E-04 0.340E-04 0.164E-04
0.350E+02 0.995E+01 0.464E+02 -.380E+02 -.999E+01 -.473E+02 0.296E+01 0.489E-01 0.904E+00 0.168E-03 -.479E-03 -.107E-03
-.320E+02 -.451E+01 0.642E+02 0.338E+02 0.518E+01 -.666E+02 -.181E+01 -.661E+00 0.241E+01 -.122E-03 -.221E-03 0.148E-04
-.127E+02 0.540E+02 -.349E+02 0.139E+02 -.561E+02 0.368E+02 -.117E+01 0.211E+01 -.190E+01 -.229E-03 -.148E-04 -.325E-03
0.340E+02 0.192E+02 -.230E+02 -.364E+02 -.176E+02 0.244E+02 0.232E+01 -.157E+01 -.138E+01 0.224E-03 -.554E-03 -.368E-03
-.375E+02 0.242E+02 -.494E+02 0.381E+02 -.240E+02 0.525E+02 -.568E+00 -.223E+00 -.301E+01 -.180E-03 -.130E-03 -.303E-04
-.324E+02 0.597E+02 0.877E+01 0.327E+02 -.626E+02 -.962E+01 -.272E+00 0.294E+01 0.849E+00 -.350E-03 -.563E-04 -.360E-04
-.758E+02 -.480E+02 -.252E+02 0.788E+02 0.538E+02 0.284E+02 -.294E+01 -.574E+01 -.328E+01 -.148E-04 0.637E-04 0.972E-04
-.477E+02 0.619E+01 0.876E+02 0.484E+02 -.584E+01 -.949E+02 -.712E+00 -.348E+00 0.722E+01 -.143E-03 -.822E-04 -.194E-03
0.600E+02 -.425E+01 0.610E+02 -.646E+02 0.737E+01 -.651E+02 0.476E+01 -.317E+01 0.423E+01 0.341E-03 -.360E-03 0.259E-03
-.308E+02 0.779E+02 0.505E+02 0.343E+02 -.828E+02 -.539E+02 -.357E+01 0.504E+01 0.349E+01 -.279E-03 0.282E-03 0.212E-03
-----------------------------------------------------------------------------------------------
-.103E+03 -.554E+02 0.589E+01 0.156E-12 0.568E-13 0.497E-13 0.103E+03 0.554E+02 -.587E+01 -.168E-01 -.253E-01 -.567E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.02210 11.41906 6.18465 0.005550 -0.007895 0.026948
10.89849 9.18474 8.36092 0.043961 -0.055461 0.043394
13.75809 9.98074 5.89737 -0.116965 0.030158 -0.011590
18.72674 12.43771 5.26055 0.015583 0.001450 0.015081
17.73833 10.54310 7.55009 0.019782 0.020983 -0.013402
19.06776 14.54367 7.57078 0.010673 0.010274 0.019552
10.33613 10.88824 7.84136 -0.273324 -0.032375 -0.028403
12.86595 11.62003 6.11887 0.147379 -0.126971 -0.031672
7.17536 10.94353 8.35251 -0.218956 0.050698 0.080747
5.90869 9.21661 10.47951 0.016148 -0.014730 0.000818
6.59772 8.02817 7.74020 -0.003348 -0.012242 0.005662
17.43675 11.19689 5.82559 0.086160 -0.016749 0.041629
18.53391 14.20469 5.81267 0.063561 -0.036905 -0.021197
17.22974 8.68871 3.72524 0.027339 0.049087 0.102223
16.29531 5.99925 4.72345 0.002619 -0.006669 -0.059578
19.24211 6.61753 4.75031 -0.034910 0.046813 -0.015686
10.72608 12.02305 8.97963 -0.035280 0.017349 0.049137
8.67769 10.85180 7.73568 0.369635 -0.020670 -0.052863
13.26282 12.33006 7.59410 -0.030699 -0.042634 0.095871
13.23662 12.67115 4.88288 0.045715 -0.049474 -0.089521
15.98035 11.99977 5.74894 0.009209 0.264965 -0.000878
17.42272 9.90683 4.81834 -0.051033 -0.026872 -0.087340
16.88608 14.50873 5.64043 0.069124 0.016903 0.001836
19.35642 15.19277 4.76338 0.028862 0.048874 -0.034427
6.58187 9.38176 8.86696 -0.006702 -0.004966 0.003158
6.41474 8.44911 6.08287 0.015587 -0.002998 0.001871
4.39467 9.99588 10.78337 0.028233 0.000443 0.004017
17.60433 7.12647 4.37141 0.040540 0.051814 0.022148
20.47150 7.54378 3.98082 -0.018663 -0.018897 0.054774
15.58212 5.13810 3.41853 -0.036553 -0.071234 -0.158817
10.73426 10.70517 5.39734 -0.048172 -0.037273 -0.030647
10.56661 12.38750 5.92611 -0.073928 0.067553 -0.014126
11.62209 12.38888 8.83528 0.049566 0.021753 -0.005264
10.63983 8.41137 7.62169 -0.008622 0.009342 -0.006529
10.42788 8.90661 9.31704 -0.001860 0.008045 -0.014526
11.98963 9.15845 8.51097 -0.038394 0.004851 -0.000367
14.83297 10.16759 5.85473 -0.008297 -0.083533 0.009114
13.48044 9.50148 4.94581 -0.100326 -0.034899 0.051195
13.57130 9.27620 6.72006 -0.119272 -0.021528 -0.030622
14.19051 12.59947 7.69807 -0.004899 -0.074758 -0.033662
14.18449 12.65692 4.65105 -0.116490 -0.100739 -0.009863
7.12026 11.82826 9.55773 -0.000650 -0.006958 -0.010196
6.30475 11.50623 7.27960 -0.004142 -0.005259 0.009261
5.70810 7.75422 10.69374 0.006211 0.014318 -0.001863
6.85519 9.80007 11.47045 0.003133 0.002942 -0.009535
7.89560 7.29617 7.82829 0.000377 0.002661 0.000612
5.46942 7.13593 8.14041 0.002517 0.009969 -0.003599
7.22557 8.74540 5.54500 -0.001374 -0.000042 0.000885
5.57645 8.92061 5.75251 -0.010246 0.011013 -0.003920
4.37216 10.98835 11.00594 0.002995 0.013654 0.000861
3.55499 9.72113 10.27908 -0.016159 -0.006988 -0.010080
19.73023 12.07476 5.53845 0.042476 0.054870 -0.057061
18.67669 12.44849 4.15579 0.074082 0.008476 0.026820
16.09528 12.98503 5.68566 0.088546 -0.144209 0.018151
18.69961 10.00640 7.60121 -0.041022 0.016250 0.016655
16.94593 9.83801 7.84658 0.013208 0.023503 -0.029112
17.75911 11.35532 8.29326 0.012826 -0.015588 0.003078
18.90969 15.59918 7.84241 0.002136 0.004472 0.007703
20.13522 14.31517 7.71012 0.011230 0.000055 0.016837
18.49826 13.93223 8.28691 0.001912 0.000383 -0.008609
16.56173 15.42119 5.59388 0.005365 0.019814 -0.007324
19.89351 15.90584 5.13854 0.029523 0.051197 -0.001372
15.80129 8.64738 3.29346 0.000401 0.016154 0.005886
18.10779 9.00843 2.56312 -0.004295 0.009927 0.008896
16.89507 4.98430 5.63981 0.003806 0.004103 0.013074
15.19169 6.75950 5.37150 -0.009967 0.008700 0.008018
19.52117 6.73976 6.21242 0.006286 0.002512 0.007100
19.35811 5.18966 4.32721 0.001711 0.003908 0.000783
20.87462 8.35646 4.43630 0.012023 0.011044 0.003923
20.56351 7.60001 2.97166 0.000894 0.007257 -0.052482
14.91114 5.59946 2.80376 0.088680 -0.056229 0.084139
16.10429 4.42419 2.90892 -0.071017 0.117204 0.084275
-----------------------------------------------------------------------------------
total drift: -0.018028 -0.011879 0.015632
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5107403294 eV
energy without entropy= -383.5552733497 energy(sigma->0) = -383.52558467
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.501 0.013 2.186
2 0.672 1.504 0.017 2.194
3 0.673 1.508 0.017 2.198
4 0.671 1.495 0.013 2.180
5 0.671 1.503 0.017 2.192
6 0.671 1.506 0.017 2.194
7 0.667 0.958 0.331 1.956
8 0.673 0.959 0.314 1.947
9 0.674 0.969 0.279 1.922
10 0.679 0.981 0.235 1.895
11 0.680 0.980 0.236 1.896
12 0.664 0.960 0.338 1.963
13 0.673 0.960 0.317 1.950
14 0.671 0.961 0.274 1.907
15 0.678 0.982 0.237 1.898
16 0.679 0.978 0.238 1.895
17 1.245 2.948 0.011 4.203
18 1.233 2.980 0.004 4.218
19 1.243 2.946 0.010 4.199
20 1.247 2.939 0.011 4.197
21 1.245 2.952 0.010 4.207
22 1.230 2.987 0.004 4.220
23 1.239 2.961 0.009 4.209
24 1.245 2.946 0.011 4.202
25 0.976 2.186 0.006 3.169
26 0.962 2.239 0.014 3.215
27 0.965 2.231 0.014 3.209
28 0.974 2.196 0.006 3.176
29 0.959 2.245 0.014 3.217
30 0.962 2.236 0.014 3.212
31 0.160 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.150 0.006 0.000 0.156
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 0.163 0.002 0.000 0.166
38 0.162 0.002 0.000 0.164
39 0.162 0.002 0.000 0.164
40 0.154 0.006 0.000 0.160
41 0.153 0.006 0.000 0.159
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.144 0.006 0.000 0.150
55 0.161 0.002 0.000 0.163
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.08 55.81 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508455. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 324.456
User time (sec): 318.854
System time (sec): 5.602
Elapsed time (sec): 324.506
Maximum memory used (kb): 2898716.
Average memory used (kb): N/A
Minor page faults: 252029
Major page faults: 0
Voluntary context switches: 4248