iterations/neb0_image01_iter75_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 14:09:55
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.203 0.529 0.306- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.255 0.399 0.257- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.124 0.458 0.207- 38 1.10 37 1.10 39 1.10 8 1.88
4 0.658 0.636 0.507- 52 1.10 53 1.10 13 1.86 12 1.89
5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.86
6 0.608 0.774 0.507- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.256 0.492 0.264- 17 1.66 18 1.66 2 1.87 1 1.88
8 0.156 0.538 0.225- 20 1.68 19 1.68 1 1.86 3 1.88
9 0.348 0.542 0.340- 43 1.49 42 1.49 18 1.66 25 1.76
10 0.437 0.477 0.341- 44 1.50 45 1.50 27 1.73 25 1.75
11 0.362 0.424 0.465- 47 1.48 46 1.48 26 1.72 25 1.76
12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.86 4 1.89
13 0.655 0.723 0.462- 24 1.66 23 1.67 4 1.86 6 1.87
14 0.648 0.420 0.455- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.584 0.318 0.385- 65 1.49 66 1.50 30 1.72 28 1.76
16 0.578 0.365 0.579- 67 1.49 68 1.49 28 1.74 29 1.74
17 0.269 0.526 0.167- 33 0.98 7 1.66
18 0.296 0.513 0.336- 7 1.66 9 1.66
19 0.180 0.564 0.131- 40 0.97 8 1.68
20 0.120 0.599 0.251- 41 0.95 8 1.68
21 0.616 0.581 0.349- 54 0.98 12 1.65
22 0.638 0.498 0.483- 14 1.64 12 1.65
23 0.650 0.713 0.352- 61 0.97 13 1.67
24 0.703 0.764 0.478- 62 0.98 13 1.66
25 0.382 0.478 0.382- 10 1.75 9 1.76 11 1.76
26 0.333 0.462 0.550- 49 1.01 48 1.02 11 1.72
27 0.459 0.557 0.346- 50 1.01 51 1.04 10 1.73
28 0.603 0.368 0.474- 14 1.73 16 1.74 15 1.76
29 0.614 0.384 0.667- 69 1.01 70 1.01 16 1.74
30 0.619 0.256 0.348- 72 1.02 71 1.03 15 1.72
31 0.191 0.500 0.364- 1 1.10
32 0.210 0.580 0.330- 1 1.11
33 0.243 0.545 0.135- 17 0.98
34 0.249 0.376 0.323- 2 1.10
35 0.286 0.380 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.464 0.157- 3 1.10
38 0.109 0.440 0.269- 3 1.10
39 0.147 0.418 0.183- 3 1.10
40 0.162 0.586 0.087- 19 0.97
41 0.092 0.587 0.277- 20 0.95
42 0.364 0.561 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.425 0.394- 10 1.50
45 0.439 0.460 0.243- 10 1.50
46 0.331 0.375 0.424- 11 1.48
47 0.402 0.390 0.504- 11 1.48
48 0.302 0.479 0.539- 26 1.02
49 0.349 0.492 0.594- 26 1.01
50 0.482 0.572 0.301- 27 1.01
51 0.465 0.579 0.408- 27 1.04
52 0.653 0.638 0.580- 4 1.10
53 0.692 0.617 0.495- 4 1.10
54 0.628 0.624 0.328- 21 0.98
55 0.562 0.569 0.580- 5 1.10
56 0.539 0.542 0.476- 5 1.10
57 0.547 0.629 0.497- 5 1.10
58 0.607 0.824 0.477- 6 1.10
59 0.610 0.779 0.580- 6 1.10
60 0.576 0.749 0.491- 6 1.10
61 0.659 0.750 0.314- 23 0.97
62 0.703 0.799 0.522- 24 0.98
63 0.660 0.415 0.358- 14 1.49
64 0.688 0.400 0.510- 14 1.49
65 0.542 0.286 0.418- 15 1.49
66 0.575 0.362 0.305- 15 1.50
67 0.542 0.415 0.586- 16 1.49
68 0.561 0.296 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.01
70 0.641 0.354 0.680- 29 1.01
71 0.644 0.267 0.304- 30 1.03
72 0.628 0.218 0.390- 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)
0.202554310 0.529126160 0.306059740
0.254558710 0.399039900 0.256648990
0.124266080 0.457909740 0.206784830
0.657690910 0.636447860 0.506947060
0.561175190 0.579012700 0.507921500
0.607827530 0.773630350 0.507248820
0.256325990 0.492226940 0.263926420
0.155953840 0.537776200 0.225015270
0.347809920 0.541729210 0.339794150
0.437044290 0.476984830 0.340526390
0.362096920 0.423862460 0.464917240
0.618071770 0.572757980 0.458744680
0.655258910 0.722942960 0.462154740
0.648363010 0.419853460 0.454952010
0.583688830 0.318373070 0.385329540
0.578352910 0.364907920 0.578985180
0.269222590 0.526222360 0.166651600
0.296094430 0.512671840 0.335546800
0.180359040 0.563794650 0.130651430
0.119986650 0.598914490 0.250893750
0.615864480 0.581231140 0.349103020
0.637586060 0.497611340 0.483166910
0.650218410 0.712685930 0.351880790
0.702993730 0.763641250 0.478072320
0.382442710 0.478020640 0.381504390
0.333352210 0.462438710 0.549577280
0.458968710 0.557133380 0.346052400
0.603192600 0.368024540 0.474233830
0.614093730 0.383724730 0.667020130
0.618631640 0.255840620 0.348067640
0.190908940 0.500206940 0.364307840
0.210276340 0.580113850 0.330149010
0.243428510 0.545339310 0.135332580
0.249469300 0.376444250 0.322557580
0.286299080 0.380243890 0.229945730
0.227813360 0.382079120 0.212145910
0.097625850 0.463875970 0.156693500
0.108858550 0.439991550 0.269153940
0.146968020 0.418248490 0.183240540
0.161983130 0.586402480 0.087240570
0.092185000 0.587038550 0.277253260
0.364233110 0.561234750 0.249566760
0.346830620 0.600427990 0.401146070
0.461141060 0.424830080 0.393608680
0.439248730 0.459536740 0.243089650
0.330769290 0.375305450 0.424460390
0.401507670 0.390302740 0.503643100
0.301535110 0.478876300 0.539148350
0.349367780 0.492231640 0.593715950
0.481768580 0.571517820 0.300599950
0.464630920 0.578937780 0.407609020
0.653455690 0.637925070 0.580038650
0.691687190 0.617220690 0.495049170
0.628254450 0.623631740 0.327515400
0.561623490 0.568840360 0.579970030
0.539136480 0.542162360 0.475830960
0.546833230 0.629072140 0.497276710
0.607093100 0.823994720 0.477285730
0.609690010 0.779162380 0.580413200
0.575807440 0.749186790 0.491308880
0.658834040 0.749891930 0.313854480
0.703381330 0.799459120 0.522360310
0.660024940 0.415104370 0.358460120
0.687517350 0.399953990 0.509984380
0.541957730 0.286414170 0.417890500
0.575487340 0.361636040 0.305449790
0.541502220 0.414645440 0.586176280
0.561144720 0.295657090 0.592181460
0.620398960 0.431712400 0.682435610
0.640718540 0.354263580 0.680017840
0.643766900 0.267176160 0.303606190
0.628467620 0.218469270 0.389715110
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)
0.20255431 0.52912616 0.30605974
0.25455871 0.39903990 0.25664899
0.12426608 0.45790974 0.20678483
0.65769091 0.63644786 0.50694706
0.56117519 0.57901270 0.50792150
0.60782753 0.77363035 0.50724882
0.25632599 0.49222694 0.26392642
0.15595384 0.53777620 0.22501527
0.34780992 0.54172921 0.33979415
0.43704429 0.47698483 0.34052639
0.36209692 0.42386246 0.46491724
0.61807177 0.57275798 0.45874468
0.65525891 0.72294296 0.46215474
0.64836301 0.41985346 0.45495201
0.58368883 0.31837307 0.38532954
0.57835291 0.36490792 0.57898518
0.26922259 0.52622236 0.16665160
0.29609443 0.51267184 0.33554680
0.18035904 0.56379465 0.13065143
0.11998665 0.59891449 0.25089375
0.61586448 0.58123114 0.34910302
0.63758606 0.49761134 0.48316691
0.65021841 0.71268593 0.35188079
0.70299373 0.76364125 0.47807232
0.38244271 0.47802064 0.38150439
0.33335221 0.46243871 0.54957728
0.45896871 0.55713338 0.34605240
0.60319260 0.36802454 0.47423383
0.61409373 0.38372473 0.66702013
0.61863164 0.25584062 0.34806764
0.19090894 0.50020694 0.36430784
0.21027634 0.58011385 0.33014901
0.24342851 0.54533931 0.13533258
0.24946930 0.37644425 0.32255758
0.28629908 0.38024389 0.22994573
0.22781336 0.38207912 0.21214591
0.09762585 0.46387597 0.15669350
0.10885855 0.43999155 0.26915394
0.14696802 0.41824849 0.18324054
0.16198313 0.58640248 0.08724057
0.09218500 0.58703855 0.27725326
0.36423311 0.56123475 0.24956676
0.34683062 0.60042799 0.40114607
0.46114106 0.42483008 0.39360868
0.43924873 0.45953674 0.24308965
0.33076929 0.37530545 0.42446039
0.40150767 0.39030274 0.50364310
0.30153511 0.47887630 0.53914835
0.34936778 0.49223164 0.59371595
0.48176858 0.57151782 0.30059995
0.46463092 0.57893778 0.40760902
0.65345569 0.63792507 0.58003865
0.69168719 0.61722069 0.49504917
0.62825445 0.62363174 0.32751540
0.56162349 0.56884036 0.57997003
0.53913648 0.54216236 0.47583096
0.54683323 0.62907214 0.49727671
0.60709310 0.82399472 0.47728573
0.60969001 0.77916238 0.58041320
0.57580744 0.74918679 0.49130888
0.65883404 0.74989193 0.31385448
0.70338133 0.79945912 0.52236031
0.66002494 0.41510437 0.35846012
0.68751735 0.39995399 0.50998438
0.54195773 0.28641417 0.41789050
0.57548734 0.36163604 0.30544979
0.54150222 0.41464544 0.58617628
0.56114472 0.29565709 0.59218146
0.62039896 0.43171240 0.68243561
0.64071854 0.35426358 0.68001784
0.64376690 0.26717616 0.30360619
0.62846762 0.21846927 0.38971511
position of ions in cartesian coordinates (Angst):
6.07662930 10.58252320 4.59089610
7.63676130 7.98079800 3.84973485
3.72798240 9.15819480 3.10177245
19.73072730 12.72895720 7.60420590
16.83525570 11.58025400 7.61882250
18.23482590 15.47260700 7.60873230
7.68977970 9.84453880 3.95889630
4.67861520 10.75552400 3.37522905
10.43429760 10.83458420 5.09691225
13.11132870 9.53969660 5.10789585
10.86290760 8.47724920 6.97375860
18.54215310 11.45515960 6.88117020
19.65776730 14.45885920 6.93232110
19.45089030 8.39706920 6.82428015
17.51066490 6.36746140 5.77994310
17.35058730 7.29815840 8.68477770
8.07667770 10.52444720 2.49977400
8.88283290 10.25343680 5.03320200
5.41077120 11.27589300 1.95977145
3.59959950 11.97828980 3.76340625
18.47593440 11.62462280 5.23654530
19.12758180 9.95222680 7.24750365
19.50655230 14.25371860 5.27821185
21.08981190 15.27282500 7.17108480
11.47328130 9.56041280 5.72256585
10.00056630 9.24877420 8.24365920
13.76906130 11.14266760 5.19078600
18.09577800 7.36049080 7.11350745
18.42281190 7.67449460 10.00530195
18.55894920 5.11681240 5.22101460
5.72726820 10.00413880 5.46461760
6.30829020 11.60227700 4.95223515
7.30285530 10.90678620 2.02998870
7.48407900 7.52888500 4.83836370
8.58897240 7.60487780 3.44918595
6.83440080 7.64158240 3.18218865
2.92877550 9.27751940 2.35040250
3.26575650 8.79983100 4.03730910
4.40904060 8.36496980 2.74860810
4.85949390 11.72804960 1.30860855
2.76555000 11.74077100 4.15879890
10.92699330 11.22469500 3.74350140
10.40491860 12.00855980 6.01719105
13.83423180 8.49660160 5.90413020
13.17746190 9.19073480 3.64634475
9.92307870 7.50610900 6.36690585
12.04523010 7.80605480 7.55464650
9.04605330 9.57752600 8.08722525
10.48103340 9.84463280 8.90573925
14.45305740 11.43035640 4.50899925
13.93892760 11.57875560 6.11413530
19.60367070 12.75850140 8.70057975
20.75061570 12.34441380 7.42573755
18.84763350 12.47263480 4.91273100
16.84870470 11.37680720 8.69955045
16.17409440 10.84324720 7.13746440
16.40499690 12.58144280 7.45915065
18.21279300 16.47989440 7.15928595
18.29070030 15.58324760 8.70619800
17.27422320 14.98373580 7.36963320
19.76502120 14.99783860 4.70781720
21.10143990 15.98918240 7.83540465
19.80074820 8.30208740 5.37690180
20.62552050 7.99907980 7.64976570
16.25873190 5.72828340 6.26835750
17.26462020 7.23272080 4.58174685
16.24506660 8.29290880 8.79264420
16.83434160 5.91314180 8.88272190
18.61196880 8.63424800 10.23653415
19.22155620 7.08527160 10.20026760
19.31300700 5.34352320 4.55409285
18.85402860 4.36938540 5.84572665
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2382
Maximum index for augmentation-charges 1420 (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) : 0.1446393E+04 (-0.4418815E+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 = 13800.68407529
-Hartree energ DENC = -19320.67247784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.65906089
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02798838
eigenvalues EBANDS = -1103.15595730
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1446.39264159 eV
energy without entropy = 1446.36465322 energy(sigma->0) = 1446.38331213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1222252E+04 (-0.1145166E+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 = 13800.68407529
-Hartree energ DENC = -19320.67247784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.65906089
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03600960
eigenvalues EBANDS = -2325.41600166
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.14061845 eV
energy without entropy = 224.10460886 energy(sigma->0) = 224.12861526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5870078E+03 (-0.5835615E+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 = 13800.68407529
-Hartree energ DENC = -19320.67247784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.65906089
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03335815
eigenvalues EBANDS = -2912.42118966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.86722099 eV
energy without entropy = -362.90057915 energy(sigma->0) = -362.87834038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7052274E+02 (-0.7024677E+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 = 13800.68407529
-Hartree energ DENC = -19320.67247784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.65906089
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04079845
eigenvalues EBANDS = -2982.95137210
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.38996314 eV
energy without entropy = -433.43076159 energy(sigma->0) = -433.40356262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1574480E+01 (-0.1571978E+01)
number of electron 184.0000072 magnetization
augmentation part 8.2841688 magnetization
Broyden mixing:
rms(total) = 0.42549E+01 rms(broyden)= 0.42524E+01
rms(prec ) = 0.44151E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.68407529
-Hartree energ DENC = -19320.67247784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.65906089
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04100938
eigenvalues EBANDS = -2984.52606278
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.96444288 eV
energy without entropy = -435.00545226 energy(sigma->0) = -434.97811267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4593882E+02 (-0.1478694E+02)
number of electron 184.0000055 magnetization
augmentation part 6.3906952 magnetization
Broyden mixing:
rms(total) = 0.20768E+01 rms(broyden)= 0.20760E+01
rms(prec ) = 0.21154E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1498
1.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.68407529
-Hartree energ DENC = -19749.03843060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96078451
PAW double counting = 10105.70035494 -9960.20295928
entropy T*S EENTRO = 0.05548719
eigenvalues EBANDS = -2530.42664390
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.02562625 eV
energy without entropy = -389.08111344 energy(sigma->0) = -389.04412198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3454550E+01 (-0.1375665E+01)
number of electron 184.0000052 magnetization
augmentation part 6.0975210 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01
rms(prec ) = 0.10655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2852
1.2852 1.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.68407529
-Hartree energ DENC = -19891.78860866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.16085264
PAW double counting = 14975.27666174 -14830.49685608
entropy T*S EENTRO = 0.03691136
eigenvalues EBANDS = -2391.68581823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.57107635 eV
energy without entropy = -385.60798770 energy(sigma->0) = -385.58338013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1466385E+01 (-0.2119354E+00)
number of electron 184.0000053 magnetization
augmentation part 6.1918336 magnetization
Broyden mixing:
rms(total) = 0.44474E+00 rms(broyden)= 0.44463E+00
rms(prec ) = 0.46544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4457
2.2082 1.0645 1.0645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.68407529
-Hartree energ DENC = -19964.36448496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.13244420
PAW double counting = 17168.10980455 -17023.53673442
entropy T*S EENTRO = 0.04750186
eigenvalues EBANDS = -2321.41900377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10469167 eV
energy without entropy = -384.15219353 energy(sigma->0) = -384.12052562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.5354408E+00 (-0.2334821E+00)
number of electron 184.0000053 magnetization
augmentation part 6.1736354 magnetization
Broyden mixing:
rms(total) = 0.15459E+00 rms(broyden)= 0.15436E+00
rms(prec ) = 0.17299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2919
2.3105 1.0555 1.0555 0.7462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.68407529
-Hartree energ DENC = -20044.02119880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.11993912
PAW double counting = 18769.29395037 -18625.00994946
entropy T*S EENTRO = 0.04092977
eigenvalues EBANDS = -2244.91870277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56925089 eV
energy without entropy = -383.61018066 energy(sigma->0) = -383.58289415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8154702E-01 (-0.3789988E-01)
number of electron 184.0000053 magnetization
augmentation part 6.1561358 magnetization
Broyden mixing:
rms(total) = 0.10895E+00 rms(broyden)= 0.10879E+00
rms(prec ) = 0.12457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1766
2.2941 1.1492 0.9258 0.7569 0.7569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.68407529
-Hartree energ DENC = -20063.97053514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.80534444
PAW double counting = 18940.92529542 -18796.63878123
entropy T*S EENTRO = 0.03557158
eigenvalues EBANDS = -2225.57037982
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48770387 eV
energy without entropy = -383.52327545 energy(sigma->0) = -383.49956106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3309266E-01 (-0.6721641E-02)
number of electron 184.0000053 magnetization
augmentation part 6.1546982 magnetization
Broyden mixing:
rms(total) = 0.68388E-01 rms(broyden)= 0.68340E-01
rms(prec ) = 0.84761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1948
2.2002 1.4831 1.0487 1.0487 0.7621 0.6261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.68407529
-Hartree energ DENC = -20072.63969755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.95434670
PAW double counting = 18935.62103434 -18791.29909758
entropy T*S EENTRO = 0.04142724
eigenvalues EBANDS = -2217.05840524
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45461121 eV
energy without entropy = -383.49603845 energy(sigma->0) = -383.46842029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3089799E-01 (-0.4272969E-02)
number of electron 184.0000053 magnetization
augmentation part 6.1556693 magnetization
Broyden mixing:
rms(total) = 0.48077E-01 rms(broyden)= 0.48023E-01
rms(prec ) = 0.63787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1850
2.1790 1.5964 1.1741 1.1741 0.9478 0.6116 0.6116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.68407529
-Hartree energ DENC = -20089.62010642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23608308
PAW double counting = 18907.90096122 -18763.51565222
entropy T*S EENTRO = 0.05137848
eigenvalues EBANDS = -2200.40215823
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42371322 eV
energy without entropy = -383.47509170 energy(sigma->0) = -383.44083938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1004580E-01 (-0.7589130E-02)
number of electron 184.0000053 magnetization
augmentation part 6.1503345 magnetization
Broyden mixing:
rms(total) = 0.70530E-01 rms(broyden)= 0.70364E-01
rms(prec ) = 0.82741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1397
2.1747 2.1747 1.0978 1.0978 0.8487 0.8487 0.5510 0.3239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.68407529
-Hartree energ DENC = -20101.65340152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.46924448
PAW double counting = 18909.02869460 -18764.62254075
entropy T*S EENTRO = 0.04990208
eigenvalues EBANDS = -2188.61134718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41366742 eV
energy without entropy = -383.46356950 energy(sigma->0) = -383.43030145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.8027061E-02 (-0.6871939E-02)
number of electron 184.0000053 magnetization
augmentation part 6.1506328 magnetization
Broyden mixing:
rms(total) = 0.54159E-01 rms(broyden)= 0.54007E-01
rms(prec ) = 0.62830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1319
2.3123 2.3123 1.0694 1.0694 1.0400 1.0400 0.5422 0.5422 0.2589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.68407529
-Hartree energ DENC = -20110.86840573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60762404
PAW double counting = 18893.37714403 -18748.94778132
entropy T*S EENTRO = 0.04987564
eigenvalues EBANDS = -2179.54987790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40564036 eV
energy without entropy = -383.45551600 energy(sigma->0) = -383.42226557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1087247E-02 (-0.1467827E-02)
number of electron 184.0000053 magnetization
augmentation part 6.1481655 magnetization
Broyden mixing:
rms(total) = 0.51369E-01 rms(broyden)= 0.51188E-01
rms(prec ) = 0.61085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1273
2.4822 2.4822 1.1319 1.1319 1.0582 1.0582 0.6527 0.6527 0.3116 0.3116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.68407529
-Hartree energ DENC = -20118.12576666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71375087
PAW double counting = 18888.71622763 -18744.27507952
entropy T*S EENTRO = 0.05417643
eigenvalues EBANDS = -2172.41581722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40672761 eV
energy without entropy = -383.46090403 energy(sigma->0) = -383.42478642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1312150E-02 (-0.1309238E-02)
number of electron 184.0000053 magnetization
augmentation part 6.1486488 magnetization
Broyden mixing:
rms(total) = 0.28714E-01 rms(broyden)= 0.28612E-01
rms(prec ) = 0.35695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1648
3.0243 2.5704 1.0188 1.0188 1.1241 1.1241 0.9965 0.6429 0.6429 0.3251
0.3251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.68407529
-Hartree energ DENC = -20127.45683231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82646724
PAW double counting = 18872.46700589 -18728.00832730
entropy T*S EENTRO = 0.05087175
eigenvalues EBANDS = -2163.21038161
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40541546 eV
energy without entropy = -383.45628721 energy(sigma->0) = -383.42237271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6050451E-02 (-0.6396794E-03)
number of electron 184.0000053 magnetization
augmentation part 6.1464178 magnetization
Broyden mixing:
rms(total) = 0.46109E-01 rms(broyden)= 0.45917E-01
rms(prec ) = 0.52304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1460
3.2135 2.5503 1.1890 1.1890 1.0233 1.0233 1.0550 0.8707 0.4583 0.4583
0.3608 0.3608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.68407529
-Hartree energ DENC = -20137.20276524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.95173181
PAW double counting = 18861.68290044 -18717.21274138
entropy T*S EENTRO = 0.04866638
eigenvalues EBANDS = -2153.60503880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41146591 eV
energy without entropy = -383.46013229 energy(sigma->0) = -383.42768803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.4619573E-02 (-0.1219116E-02)
number of electron 184.0000053 magnetization
augmentation part 6.1469095 magnetization
Broyden mixing:
rms(total) = 0.17184E-01 rms(broyden)= 0.16936E-01
rms(prec ) = 0.20744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1933
3.8343 2.4773 1.2539 1.2539 1.2483 1.0501 1.0501 0.8533 0.8533 0.4624
0.4624 0.3571 0.3571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.68407529
-Hartree energ DENC = -20141.85164190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98724952
PAW double counting = 18853.61679636 -18709.14384919
entropy T*S EENTRO = 0.05007893
eigenvalues EBANDS = -2149.00050008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41608548 eV
energy without entropy = -383.46616441 energy(sigma->0) = -383.43277846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9674597E-02 (-0.2440048E-03)
number of electron 184.0000053 magnetization
augmentation part 6.1465501 magnetization
Broyden mixing:
rms(total) = 0.16957E-01 rms(broyden)= 0.16942E-01
rms(prec ) = 0.19400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2613
4.2908 2.4872 1.6697 1.6697 1.1156 1.1156 0.9977 0.9977 0.8467 0.8467
0.4534 0.4534 0.3571 0.3571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.68407529
-Hartree energ DENC = -20148.82927220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03965710
PAW double counting = 18845.91495339 -18701.43725679
entropy T*S EENTRO = 0.05031438
eigenvalues EBANDS = -2142.08993684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42576008 eV
energy without entropy = -383.47607446 energy(sigma->0) = -383.44253154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9681045E-02 (-0.1376526E-03)
number of electron 184.0000053 magnetization
augmentation part 6.1465183 magnetization
Broyden mixing:
rms(total) = 0.12940E-01 rms(broyden)= 0.12939E-01
rms(prec ) = 0.14700E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3708
5.6088 2.5126 2.5126 1.1931 1.1931 1.1271 1.0425 1.0425 0.9784 0.9784
0.7404 0.4587 0.4587 0.3573 0.3573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.68407529
-Hartree energ DENC = -20153.10187664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05062121
PAW double counting = 18843.68360571 -18699.20471179
entropy T*S EENTRO = 0.05027198
eigenvalues EBANDS = -2137.83913247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43544112 eV
energy without entropy = -383.48571311 energy(sigma->0) = -383.45219845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7001191E-02 (-0.6992400E-04)
number of electron 184.0000053 magnetization
augmentation part 6.1458942 magnetization
Broyden mixing:
rms(total) = 0.72577E-02 rms(broyden)= 0.72328E-02
rms(prec ) = 0.81830E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4006
6.0194 2.7662 2.5651 1.3251 1.3251 1.1685 0.9800 0.9800 1.0619 1.0619
0.7633 0.7633 0.4574 0.4574 0.3573 0.3573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.68407529
-Hartree energ DENC = -20156.17855884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06043375
PAW double counting = 18845.41743484 -18700.93851865
entropy T*S EENTRO = 0.04996624
eigenvalues EBANDS = -2134.77898053
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44244231 eV
energy without entropy = -383.49240855 energy(sigma->0) = -383.45909773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4365919E-02 (-0.2785727E-04)
number of electron 184.0000053 magnetization
augmentation part 6.1457885 magnetization
Broyden mixing:
rms(total) = 0.50384E-02 rms(broyden)= 0.50215E-02
rms(prec ) = 0.56736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4094
6.3749 2.9644 2.4809 1.4509 1.4509 1.2003 1.0214 1.0214 1.0714 1.0714
0.7940 0.7940 0.6325 0.4586 0.4586 0.3573 0.3573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.68407529
-Hartree energ DENC = -20156.99983449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05754658
PAW double counting = 18849.95734110 -18705.47885843
entropy T*S EENTRO = 0.04974640
eigenvalues EBANDS = -2133.95853028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44680823 eV
energy without entropy = -383.49655463 energy(sigma->0) = -383.46339037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2450156E-02 (-0.1088912E-04)
number of electron 184.0000053 magnetization
augmentation part 6.1458910 magnetization
Broyden mixing:
rms(total) = 0.31671E-02 rms(broyden)= 0.31632E-02
rms(prec ) = 0.36862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
7.1067 3.2291 2.3654 1.6729 1.6729 1.3293 1.1178 1.1178 0.9577 0.9577
0.8762 0.8762 0.8063 0.8063 0.4577 0.4577 0.3573 0.3573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.68407529
-Hartree energ DENC = -20157.36699969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05271832
PAW double counting = 18851.32716994 -18706.84825725
entropy T*S EENTRO = 0.04968894
eigenvalues EBANDS = -2133.58935954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44925839 eV
energy without entropy = -383.49894733 energy(sigma->0) = -383.46582137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2933937E-02 (-0.1403027E-04)
number of electron 184.0000053 magnetization
augmentation part 6.1459510 magnetization
Broyden mixing:
rms(total) = 0.12290E-02 rms(broyden)= 0.12132E-02
rms(prec ) = 0.15270E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5069
7.3922 3.5966 2.3691 2.3691 1.3718 1.3718 0.9951 0.9951 1.0914 1.0914
1.0613 0.8665 0.8665 0.7818 0.7818 0.4577 0.4577 0.3573 0.3573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.68407529
-Hartree energ DENC = -20157.72295552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04544204
PAW double counting = 18852.49218961 -18708.01249544
entropy T*S EENTRO = 0.04953215
eigenvalues EBANDS = -2133.22968604
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45219233 eV
energy without entropy = -383.50172447 energy(sigma->0) = -383.46870304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1613931E-02 (-0.7617518E-05)
number of electron 184.0000053 magnetization
augmentation part 6.1458534 magnetization
Broyden mixing:
rms(total) = 0.37206E-02 rms(broyden)= 0.37131E-02
rms(prec ) = 0.41226E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5567
7.7007 4.0216 2.4767 2.4767 1.5724 1.5724 1.1730 1.1730 0.9727 0.9727
0.9322 0.9322 1.0031 0.8893 0.8893 0.7456 0.4578 0.4578 0.3573 0.3573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.68407529
-Hartree energ DENC = -20157.85227207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04296440
PAW double counting = 18853.68423877 -18709.20443882
entropy T*S EENTRO = 0.04937672
eigenvalues EBANDS = -2133.09945615
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45380626 eV
energy without entropy = -383.50318298 energy(sigma->0) = -383.47026517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9904407E-03 (-0.4560900E-05)
number of electron 184.0000053 magnetization
augmentation part 6.1458050 magnetization
Broyden mixing:
rms(total) = 0.70288E-03 rms(broyden)= 0.67812E-03
rms(prec ) = 0.79782E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5891
7.9480 4.5727 2.5666 2.5666 1.7752 1.4261 1.4261 1.2601 0.9915 0.9915
1.0298 0.8784 0.8784 0.9132 0.9132 0.8388 0.7646 0.4578 0.4578 0.3573
0.3573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.68407529
-Hartree energ DENC = -20157.92906996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04164639
PAW double counting = 18853.17634875 -18708.69674464
entropy T*S EENTRO = 0.04954252
eigenvalues EBANDS = -2133.02230064
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45479670 eV
energy without entropy = -383.50433922 energy(sigma->0) = -383.47131087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.3870312E-03 (-0.2320367E-05)
number of electron 184.0000053 magnetization
augmentation part 6.1457820 magnetization
Broyden mixing:
rms(total) = 0.11836E-02 rms(broyden)= 0.11775E-02
rms(prec ) = 0.12928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5878
8.1571 4.8588 2.6385 2.6385 1.4450 1.4450 1.4213 1.2443 1.2443 1.0386
1.0386 0.9347 0.9347 0.8558 0.8558 0.9027 0.9027 0.7462 0.4578 0.4578
0.3573 0.3573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.68407529
-Hartree energ DENC = -20157.97417487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04149678
PAW double counting = 18852.94651650 -18708.46702195
entropy T*S EENTRO = 0.04960766
eigenvalues EBANDS = -2132.97738874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45518373 eV
energy without entropy = -383.50479139 energy(sigma->0) = -383.47171962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.1266271E-03 (-0.3743892E-06)
number of electron 184.0000053 magnetization
augmentation part 6.1457724 magnetization
Broyden mixing:
rms(total) = 0.41271E-03 rms(broyden)= 0.41031E-03
rms(prec ) = 0.46730E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6118
8.3339 5.0777 2.6718 2.6718 1.7762 1.7762 1.3923 1.3923 0.9947 0.9947
1.0660 1.0660 0.9850 0.9850 0.8567 0.8567 0.8903 0.8903 0.7634 0.4578
0.4578 0.3573 0.3573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.68407529
-Hartree energ DENC = -20157.98956990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04133725
PAW double counting = 18852.82609340 -18708.34659471
entropy T*S EENTRO = 0.04956032
eigenvalues EBANDS = -2132.96191761
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45531036 eV
energy without entropy = -383.50487068 energy(sigma->0) = -383.47183047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1197221E-03 (-0.3265246E-06)
number of electron 184.0000053 magnetization
augmentation part 6.1457951 magnetization
Broyden mixing:
rms(total) = 0.26573E-03 rms(broyden)= 0.26554E-03
rms(prec ) = 0.31187E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6392
8.4736 5.5405 2.9013 2.5542 1.9356 1.9356 1.3209 1.3209 1.2407 1.1691
1.1691 0.9912 0.9912 0.9734 0.9734 0.8525 0.8525 0.8825 0.8825 0.7502
0.4578 0.4578 0.3573 0.3573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.68407529
-Hartree energ DENC = -20158.00663694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04106447
PAW double counting = 18852.54802558 -18708.06848701
entropy T*S EENTRO = 0.04956559
eigenvalues EBANDS = -2132.94474265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45543008 eV
energy without entropy = -383.50499567 energy(sigma->0) = -383.47195194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8009901E-04 (-0.2256562E-06)
number of electron 184.0000053 magnetization
augmentation part 6.1458026 magnetization
Broyden mixing:
rms(total) = 0.12079E-03 rms(broyden)= 0.11939E-03
rms(prec ) = 0.14777E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6573
8.5768 5.7032 2.9973 2.4213 2.2781 2.2781 1.3696 1.3696 1.2974 1.2092
1.2092 1.0028 1.0028 0.8558 0.8558 0.9434 0.9434 1.0174 0.8599 0.8599
0.7517 0.4578 0.4578 0.3573 0.3573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.68407529
-Hartree energ DENC = -20158.02017581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04110822
PAW double counting = 18852.48165546 -18708.00213846
entropy T*S EENTRO = 0.04956033
eigenvalues EBANDS = -2132.93130079
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45551018 eV
energy without entropy = -383.50507051 energy(sigma->0) = -383.47203029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3804525E-04 (-0.1104457E-06)
number of electron 184.0000053 magnetization
augmentation part 6.1457953 magnetization
Broyden mixing:
rms(total) = 0.18630E-03 rms(broyden)= 0.18585E-03
rms(prec ) = 0.20654E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7107
8.6989 6.3274 3.8129 2.5764 2.5764 1.5955 1.5955 1.5439 1.3355 1.3355
1.1866 1.1866 0.9965 0.9965 0.9686 0.9686 0.8439 0.8439 0.9132 0.9132
0.8786 0.7541 0.4578 0.4578 0.3573 0.3573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.68407529
-Hartree energ DENC = -20158.03286393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04132231
PAW double counting = 18852.53473705 -18708.05524891
entropy T*S EENTRO = 0.04955570
eigenvalues EBANDS = -2132.91883133
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45554822 eV
energy without entropy = -383.50510392 energy(sigma->0) = -383.47206679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3002490E-04 (-0.1162786E-06)
number of electron 184.0000053 magnetization
augmentation part 6.1457901 magnetization
Broyden mixing:
rms(total) = 0.11874E-03 rms(broyden)= 0.11868E-03
rms(prec ) = 0.12849E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7070
8.8118 6.3930 3.8915 2.5681 2.5681 1.8216 1.8216 1.4216 1.4216 1.2712
1.1667 1.1667 0.9990 0.9990 1.0393 1.0393 0.9510 0.9510 0.8473 0.8473
0.3573 0.3573 0.4578 0.4578 0.8557 0.8557 0.7505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.68407529
-Hartree energ DENC = -20158.03837792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04131081
PAW double counting = 18852.41372002 -18707.93422803
entropy T*S EENTRO = 0.04955705
eigenvalues EBANDS = -2132.91334105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45557825 eV
energy without entropy = -383.50513529 energy(sigma->0) = -383.47209726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6183785E-05 (-0.3778541E-07)
number of electron 184.0000053 magnetization
augmentation part 6.1457901 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13800.68407529
-Hartree energ DENC = -20158.03888009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04126270
PAW double counting = 18852.44541686 -18707.96590942
entropy T*S EENTRO = 0.04956056
eigenvalues EBANDS = -2132.91281593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45558443 eV
energy without entropy = -383.50514500 energy(sigma->0) = -383.47210462
--------------------------------------------------------------------------------------------------------
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 -57.6353 2 -57.4564 3 -57.9784 4 -57.6333 5 -57.5571
6 -58.0200 7 -93.0935 8 -93.5601 9 -93.0883 10 -92.8100
11 -92.7689 12 -93.1608 13 -93.5573 14 -93.1176 15 -92.8538
16 -92.8117 17 -79.3845 18 -79.6948 19 -80.4461 20 -80.2234
21 -79.4899 22 -79.7629 23 -80.5149 24 -80.2931 25 -71.9612
26 -72.2533 27 -72.2508 28 -71.9613 29 -72.1563 30 -72.3159
31 -41.7420 32 -41.6402 33 -43.3998 34 -41.2805 35 -41.2236
36 -41.3426 37 -41.7399 38 -41.7806 39 -41.7125 40 -44.8220
41 -44.8698 42 -39.7889 43 -39.7699 44 -39.7052 45 -39.7317
46 -39.7974 47 -39.8823 48 -42.9112 49 -43.0280 50 -43.0217
51 -42.7913 52 -41.7500 53 -41.6646 54 -43.5225 55 -41.3755
56 -41.3078 57 -41.4417 58 -41.7941 59 -41.8105 60 -41.7583
61 -44.8111 62 -44.6467 63 -39.9519 64 -39.8177 65 -39.8886
66 -39.8046 67 -39.7570 68 -39.8213 69 -43.0159 70 -42.9600
71 -42.8879 72 -43.0406
E-fermi : -5.1832 XC(G=0): -1.0390 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0587 2.00000
2 -25.0356 2.00000
3 -24.4912 2.00000
4 -24.4905 2.00000
5 -24.1193 2.00000
6 -24.0478 2.00000
7 -23.6125 2.00000
8 -23.5109 2.00000
9 -20.5040 2.00000
10 -20.4920 2.00000
11 -20.3167 2.00000
12 -20.3155 2.00000
13 -19.6036 2.00000
14 -19.4782 2.00000
15 -17.2725 2.00000
16 -17.2362 2.00000
17 -16.7844 2.00000
18 -16.7171 2.00000
19 -16.3823 2.00000
20 -16.3195 2.00000
21 -13.6918 2.00000
22 -13.6222 2.00000
23 -13.3545 2.00000
24 -13.2178 2.00000
25 -12.8053 2.00000
26 -12.7835 2.00000
27 -12.5634 2.00000
28 -12.5451 2.00000
29 -12.2632 2.00000
30 -12.1150 2.00000
31 -11.6863 2.00000
32 -11.6058 2.00000
33 -11.3914 2.00000
34 -11.3877 2.00000
35 -11.3554 2.00000
36 -11.3436 2.00000
37 -10.5508 2.00000
38 -10.5147 2.00000
39 -10.2220 2.00000
40 -10.1825 2.00000
41 -9.9953 2.00000
42 -9.9256 2.00000
43 -9.8465 2.00000
44 -9.7724 2.00000
45 -9.6653 2.00000
46 -9.6170 2.00000
47 -9.5585 2.00000
48 -9.4683 2.00000
49 -9.4511 2.00000
50 -9.3945 2.00000
51 -9.2691 2.00000
52 -9.1693 2.00000
53 -9.1636 2.00000
54 -9.1318 2.00000
55 -9.0883 2.00000
56 -8.9582 2.00000
57 -8.7975 2.00000
58 -8.7224 2.00000
59 -8.6610 2.00000
60 -8.6231 2.00000
61 -8.4577 2.00000
62 -8.4242 2.00000
63 -8.2123 2.00000
64 -8.1955 2.00000
65 -8.1195 2.00000
66 -8.0837 2.00000
67 -7.9343 2.00000
68 -7.9251 2.00000
69 -7.8692 2.00000
70 -7.7796 2.00000
71 -7.5506 2.00000
72 -7.4710 2.00000
73 -7.4177 2.00000
74 -7.3506 2.00000
75 -7.1937 2.00000
76 -7.1137 2.00000
77 -7.0985 2.00000
78 -7.0728 2.00000
79 -6.8710 2.00000
80 -6.8578 2.00000
81 -6.7614 2.00000
82 -6.7340 2.00000
83 -6.6950 2.00000
84 -6.5676 2.00000
85 -6.0923 2.00000
86 -6.0256 2.00000
87 -5.9663 2.00000
88 -5.9043 2.00000
89 -5.4003 2.06379
90 -5.3672 2.02945
91 -5.3531 2.00327
92 -5.3187 1.90349
93 -0.8407 -0.00000
94 -0.7501 -0.00000
95 -0.3755 -0.00000
96 -0.3534 -0.00000
97 -0.2080 -0.00000
98 -0.1113 -0.00000
99 -0.0640 -0.00000
100 -0.0355 -0.00000
101 0.1383 -0.00000
102 0.2398 0.00000
103 0.2840 0.00000
104 0.3269 0.00000
105 0.3678 0.00000
106 0.4050 0.00000
107 0.5072 0.00000
108 0.5185 0.00000
109 0.5377 0.00000
110 0.5889 0.00000
111 0.6320 0.00000
112 0.6603 0.00000
113 0.6691 0.00000
114 0.6910 0.00000
115 0.7477 0.00000
116 0.7555 0.00000
117 0.7964 0.00000
118 0.8145 0.00000
119 0.8324 0.00000
120 0.8406 0.00000
121 0.9066 0.00000
122 0.9133 0.00000
123 0.9252 0.00000
124 1.0193 0.00000
125 1.0482 0.00000
126 1.0805 0.00000
127 1.0987 0.00000
128 1.1101 0.00000
129 1.1385 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
10.183 13.541 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.541 18.005 0.002 0.004 -0.002 -0.005 -0.013 0.005
0.001 0.002 -4.319 0.001 -0.003 8.452 -0.003 0.005
0.003 0.004 0.001 -4.316 0.001 -0.003 8.447 -0.001
-0.001 -0.002 -0.003 0.001 -4.313 0.005 -0.001 8.440
-0.004 -0.005 8.452 -0.003 0.005 -18.674 0.005 -0.009
-0.010 -0.013 -0.003 8.447 -0.001 0.005 -18.664 0.003
0.004 0.005 0.005 -0.001 8.440 -0.009 0.003 -18.651
total augmentation occupancy for first ion, spin component: 1
7.248 -3.070 0.098 0.196 -0.038 0.014 0.030 -0.007
-3.070 1.328 -0.074 -0.155 0.039 -0.008 -0.017 0.004
0.098 -0.074 1.590 -0.001 -0.005 0.137 -0.003 0.005
0.196 -0.155 -0.001 1.585 -0.000 -0.003 0.131 -0.002
-0.038 0.039 -0.005 -0.000 1.601 0.005 -0.002 0.124
0.014 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.030 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.005 -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 5063.75567 3578.02866 5158.88731 585.10546 -459.49072 1366.37237
Hartree 7059.89761 5709.54857 7388.59336 487.04370 -384.28185 1327.82170
E(xc) -723.68366 -723.90620 -723.71746 0.28159 -0.29425 -0.08164
Local -14114.31981-11277.83914-14514.19223 -1063.66642 821.89847 -2696.60297
n-local -65.36610 -63.34223 -64.45562 -0.14053 -0.30855 -1.81614
augment 10.90642 10.28787 10.05061 -0.39432 1.47389 -0.02200
Kinetic 2745.03808 2742.77665 2719.55371 -7.76776 20.80351 3.47408
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0090342 -11.6830848 -12.5175563 0.4617143 -0.1995032 -0.8545923
in kB -1.9598250 -2.0798193 -2.2283717 0.0821942 -0.0355155 -0.1521343
external PRESSURE = -2.0893387 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
-----------------------------------------------------------------------------------------------
0.946E+02 -.309E+02 -.107E+03 -.933E+02 0.296E+02 0.104E+03 -.133E+01 0.138E+01 0.318E+01 0.117E-03 -.386E-04 0.103E-03
0.517E+02 0.182E+03 0.283E+02 -.514E+02 -.179E+03 -.281E+02 -.309E+00 -.285E+01 -.232E+00 0.143E-03 0.148E-04 0.395E-04
0.150E+03 0.112E+03 0.253E+02 -.148E+03 -.109E+03 -.251E+02 -.153E+01 -.264E+01 -.193E+00 0.778E-04 0.242E-04 0.231E-04
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0.894E+02 -.528E+02 -.859E+02 -.867E+02 0.523E+02 0.847E+02 -.281E+01 0.534E+00 0.122E+01 -.172E-03 0.995E-04 -.194E-04
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0.598E+02 0.950E+02 0.855E+02 -.616E+02 -.957E+02 -.872E+02 0.182E+01 0.854E+00 0.171E+01 -.146E-03 -.782E-04 -.188E-03
0.838E+02 0.106E+03 -.102E+03 -.852E+02 -.106E+03 0.103E+03 0.163E+01 0.324E+00 -.727E+00 -.356E-03 -.580E-04 -.275E-03
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0.663E+02 -.561E+02 -.106E+03 -.732E+02 0.534E+02 0.124E+03 0.700E+01 0.277E+01 -.181E+02 0.403E-03 -.136E-03 0.177E-03
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0.430E+02 0.281E+02 -.716E+02 -.446E+02 -.308E+02 0.758E+02 0.162E+01 0.272E+01 -.419E+01 0.209E-04 0.286E-05 0.339E-04
0.833E+01 -.737E+02 -.427E+02 -.721E+01 0.784E+02 0.445E+02 -.111E+01 -.484E+01 -.176E+01 0.213E-04 -.189E-04 0.322E-04
0.445E+02 -.443E+02 0.778E+02 -.506E+02 0.474E+02 -.817E+02 0.613E+01 -.316E+01 0.397E+01 0.514E-04 -.277E-04 0.706E-05
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0.166E+01 0.673E+02 0.276E+02 0.153E+01 -.711E+02 -.293E+02 -.327E+01 0.387E+01 0.172E+01 0.267E-04 -.141E-05 -.481E-05
0.634E+02 -.596E+02 0.941E+02 -.682E+02 0.637E+02 -.100E+03 0.465E+01 -.401E+01 0.581E+01 0.134E-04 -.149E-04 -.225E-04
0.113E+03 0.198E+00 -.465E+02 -.122E+03 -.237E+01 0.505E+02 0.777E+01 0.194E+01 -.366E+01 0.582E-05 -.139E-04 0.352E-04
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0.620E+01 -.623E+02 -.270E+02 -.625E+01 0.647E+02 0.289E+02 0.525E-01 -.244E+01 -.191E+01 0.280E-04 -.800E-04 0.922E-05
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0.248E+02 0.596E+02 -.134E+01 -.269E+02 -.618E+02 0.316E-02 0.198E+01 0.207E+01 0.129E+01 0.411E-04 0.768E-04 0.275E-04
-.191E+02 0.434E+02 -.308E+02 0.218E+02 -.450E+02 0.322E+02 -.254E+01 0.146E+01 -.125E+01 -.659E-04 0.757E-04 -.435E-04
0.847E+02 -.191E+02 -.265E+02 -.912E+02 0.213E+02 0.255E+02 0.667E+01 -.220E+01 0.105E+01 0.181E-03 -.516E-04 0.113E-04
-.202E+02 -.429E+02 -.787E+02 0.238E+02 0.473E+02 0.837E+02 -.346E+01 -.422E+01 -.486E+01 -.748E-04 -.973E-04 -.145E-03
-.459E+02 -.382E+02 0.672E+02 0.512E+02 0.405E+02 -.725E+02 -.497E+01 -.216E+01 0.509E+01 -.435E-04 -.145E-04 -.185E-04
-.489E+01 -.522E+02 -.594E+02 0.586E+01 0.549E+02 0.648E+02 -.103E+01 -.291E+01 -.605E+01 -.608E-04 -.233E-04 -.349E-05
-.193E+02 -.985E+01 -.856E+02 0.187E+02 0.996E+01 0.908E+02 0.560E+00 -.930E-01 -.522E+01 -.171E-04 0.197E-04 0.912E-05
-.926E+02 0.168E+02 -.815E+01 0.974E+02 -.186E+02 0.733E+01 -.488E+01 0.187E+01 0.800E+00 -.161E-04 0.347E-05 -.139E-04
-.354E+02 -.619E+02 0.739E+02 0.383E+02 0.688E+02 -.767E+02 -.298E+01 -.687E+01 0.285E+01 -.521E-05 0.695E-05 -.388E-04
0.160E+02 -.313E+01 -.800E+02 -.160E+02 0.211E+01 0.853E+02 -.203E-01 0.102E+01 -.529E+01 -.502E-04 0.397E-04 0.155E-04
0.467E+02 0.253E+02 0.793E+01 -.499E+02 -.289E+02 -.103E+02 0.325E+01 0.363E+01 0.235E+01 -.669E-04 0.183E-04 -.199E-04
0.424E+02 -.632E+02 -.948E+01 -.446E+02 0.680E+02 0.873E+01 0.212E+01 -.482E+01 0.764E+00 -.463E-04 0.128E-04 0.222E-05
0.113E+02 -.815E+02 0.141E+02 -.115E+02 0.863E+02 -.162E+02 0.165E+00 -.488E+01 0.216E+01 -.150E-04 -.208E-04 0.121E-04
0.489E+01 -.349E+02 -.732E+02 -.470E+01 0.355E+02 0.784E+02 -.203E+00 -.549E+00 -.529E+01 -.158E-04 -.156E-04 0.545E-04
0.624E+02 -.140E+02 -.105E+00 -.670E+02 0.117E+02 -.993E+00 0.467E+01 0.232E+01 0.115E+01 -.319E-04 -.285E-04 0.112E-04
-.363E+02 -.881E+02 0.864E+02 0.385E+02 0.942E+02 -.913E+02 -.217E+01 -.617E+01 0.500E+01 -.194E-05 -.147E-04 -.476E-04
-.367E+02 -.902E+02 -.695E+02 0.371E+02 0.959E+02 0.747E+02 -.343E+00 -.595E+01 -.544E+01 -.171E-04 0.110E-04 0.516E-04
-.454E+02 0.147E+02 0.511E+02 0.461E+02 -.149E+02 -.541E+02 -.746E+00 0.138E+00 0.300E+01 0.281E-04 0.110E-04 -.391E-04
-.704E+02 0.253E+02 -.191E+02 0.729E+02 -.261E+02 0.209E+02 -.244E+01 0.817E+00 -.173E+01 0.600E-04 0.215E-05 -.603E-04
0.384E+02 0.423E+02 -.513E+00 -.411E+02 -.437E+02 0.152E+01 0.264E+01 0.135E+01 -.974E+00 -.555E-04 -.111E-04 -.348E-04
0.817E+01 0.569E+00 0.513E+02 -.868E+01 0.112E+01 -.536E+02 0.531E+00 -.177E+01 0.245E+01 -.337E-04 0.916E-05 -.329E-04
0.394E+02 -.382E+01 -.266E+02 -.417E+02 0.587E+01 0.268E+02 0.230E+01 -.204E+01 -.230E+00 -.118E-03 0.457E-04 -.420E-04
0.197E+02 0.560E+02 -.250E+02 -.208E+02 -.588E+02 0.254E+02 0.110E+01 0.285E+01 -.446E+00 -.655E-04 -.603E-04 -.543E-04
-.270E+02 -.588E+02 -.553E+02 0.284E+02 0.664E+02 0.572E+02 -.133E+01 -.713E+01 -.180E+01 0.194E-04 0.146E-03 0.280E-04
-.746E+02 0.579E+02 -.445E+02 0.806E+02 -.623E+02 0.460E+02 -.572E+01 0.430E+01 -.149E+01 0.110E-03 -.730E-04 0.461E-05
-.691E+02 0.114E+02 0.634E+02 0.736E+02 -.100E+02 -.676E+02 -.495E+01 -.147E+01 0.452E+01 0.628E-05 0.171E-04 0.865E-06
-.350E+02 0.823E+02 -.336E+02 0.370E+02 -.876E+02 0.379E+02 -.201E+01 0.533E+01 -.435E+01 -.281E-05 0.127E-04 -.857E-05
-----------------------------------------------------------------------------------------------
0.380E+02 -.579E+02 -.329E+02 -.142E-13 -.114E-12 -.270E-12 -.380E+02 0.579E+02 0.329E+02 -.114E-03 -.515E-03 -.127E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.07663 10.58252 4.59090 -0.096046 0.057455 0.008626
7.63676 7.98080 3.84973 0.036341 0.124124 0.003886
3.72798 9.15819 3.10177 0.063121 -0.009611 0.010503
19.73073 12.72896 7.60421 -0.043734 -0.103155 0.014345
16.83526 11.58025 7.61882 -0.044264 0.011313 -0.012742
18.23483 15.47261 7.60873 -0.071287 -0.017504 0.003717
7.68978 9.84454 3.95890 0.160237 0.082946 0.015733
4.67862 10.75552 3.37523 -0.295130 0.080785 -0.086016
10.43430 10.83458 5.09691 -0.035786 -0.266579 0.071968
13.11133 9.53970 5.10790 -0.052420 0.050001 -0.090661
10.86291 8.47725 6.97376 0.077774 0.262339 -0.250268
18.54215 11.45516 6.88117 0.136709 -0.117845 0.027886
19.65777 14.45886 6.93232 -0.056463 0.036390 0.102142
19.45089 8.39707 6.82428 0.088632 0.171821 0.133252
17.51066 6.36746 5.77994 0.021369 0.190863 -0.054910
17.35059 7.29816 8.68478 0.207502 0.107083 0.695856
8.07668 10.52445 2.49977 -0.115700 -0.014677 -0.015764
8.88283 10.25344 5.03320 0.126990 0.038639 -0.061547
5.41077 11.27589 1.95977 0.157552 -0.139537 0.198058
3.59960 11.97829 3.76341 0.930409 0.075672 -0.365857
18.47593 11.62462 5.23655 0.014804 -0.006394 0.007528
19.12758 9.95223 7.24750 -0.031630 0.170569 -0.061366
19.50655 14.25372 5.27821 0.083317 0.085709 -0.136185
21.08981 15.27282 7.17108 0.081616 0.345911 0.241434
11.47328 9.56041 5.72257 0.036744 0.154556 -0.090384
10.00057 9.24877 8.24366 -0.373146 -0.041800 -0.047127
13.76906 11.14267 5.19079 -0.344422 -0.055396 0.954212
18.09578 7.36049 7.11351 -0.017605 -0.194620 -0.463126
18.42281 7.67449 10.00530 -0.597969 -0.463734 -0.503402
18.55895 5.11681 5.22101 0.472011 0.076254 -0.393968
5.72727 10.00414 5.46462 0.007314 0.036199 -0.015015
6.30829 11.60228 4.95224 0.012754 -0.067167 0.001453
7.30286 10.90679 2.02999 0.077746 -0.017304 0.037347
7.48408 7.52888 4.83836 -0.016451 -0.059739 0.064021
8.58897 7.60488 3.44919 0.026544 -0.021610 -0.012695
6.83440 7.64158 3.18219 -0.067597 -0.051210 -0.054738
2.92878 9.27752 2.35040 0.077229 0.005514 0.058138
3.26576 8.79983 4.03731 0.015869 0.018223 -0.050388
4.40904 8.36497 2.74861 -0.077042 0.046987 0.017440
4.85949 11.72805 1.30861 -0.143932 0.107795 -0.141004
2.76555 11.74077 4.15880 -0.730735 -0.232888 0.355339
10.92699 11.22469 3.74350 -0.027260 0.001113 0.052572
10.40492 12.00856 6.01719 0.006965 -0.000585 -0.021719
13.83423 8.49660 5.90413 -0.002677 0.015842 -0.028697
13.17746 9.19073 3.64634 -0.010003 0.020883 0.161805
9.92308 7.50611 6.36691 -0.103960 -0.122934 -0.040569
12.04523 7.80605 7.55465 0.139950 -0.110631 0.081070
9.04605 9.57753 8.08723 0.175122 -0.061542 0.024562
10.48103 9.84463 8.90574 0.101079 0.138516 0.154120
14.45306 11.43036 4.50900 0.323148 0.166334 -0.245023
13.93893 11.57876 6.11414 -0.050166 -0.250289 -0.677472
19.60367 12.75850 8.70058 -0.010992 0.009528 -0.013337
20.75062 12.34441 7.42574 0.011268 0.032316 -0.026610
18.84763 12.47263 4.91273 -0.013937 -0.012473 0.002260
16.84870 11.37681 8.69955 -0.036015 -0.001537 0.013986
16.17409 10.84325 7.13746 -0.018912 0.003621 0.029008
16.40500 12.58144 7.45915 -0.008830 -0.018758 0.013500
18.21279 16.47989 7.15929 -0.000002 -0.055230 0.053317
18.29070 15.58325 8.70620 -0.013381 0.000656 -0.111642
17.27422 14.98374 7.36963 0.075590 0.065085 0.052665
19.76502 14.99784 4.70782 -0.031445 -0.087833 0.062401
21.10144 15.98918 7.83540 -0.014933 -0.283726 -0.270860
19.80075 8.30209 5.37690 -0.017027 -0.031719 -0.048251
20.62552 7.99908 7.64977 0.034551 -0.028308 -0.003984
16.25873 5.72828 6.26836 -0.038900 -0.005365 0.034125
17.26462 7.23272 4.58175 0.022196 -0.078220 0.117982
16.24507 8.29291 8.79264 -0.039906 0.007085 -0.001213
16.83434 5.91314 8.88272 -0.014330 -0.010067 -0.023109
18.61197 8.63425 10.23653 0.113362 0.477209 0.115430
19.22156 7.08527 10.20027 0.199213 -0.111564 0.054223
19.31301 5.34352 4.55409 -0.442170 -0.111155 0.378691
18.85403 4.36939 5.84573 -0.008823 -0.012631 -0.004952
-----------------------------------------------------------------------------------
total drift: 0.003926 0.012447 -0.017030
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4555844330 eV
energy without entropy= -383.5051449978 energy(sigma->0) = -383.47210462
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.491 0.013 2.176
2 0.672 1.508 0.017 2.197
3 0.671 1.499 0.017 2.187
4 0.671 1.493 0.013 2.178
5 0.672 1.506 0.017 2.196
6 0.671 1.500 0.017 2.188
7 0.667 0.958 0.331 1.957
8 0.671 0.952 0.313 1.936
9 0.677 0.953 0.259 1.890
10 0.677 0.976 0.234 1.887
11 0.681 0.987 0.237 1.905
12 0.666 0.959 0.333 1.958
13 0.673 0.962 0.320 1.955
14 0.674 0.969 0.277 1.920
15 0.678 0.978 0.234 1.891
16 0.679 0.979 0.236 1.894
17 1.244 2.947 0.010 4.201
18 1.236 2.966 0.005 4.207
19 1.241 2.957 0.010 4.207
20 1.244 2.951 0.011 4.206
21 1.244 2.948 0.010 4.202
22 1.234 2.975 0.005 4.214
23 1.242 2.953 0.010 4.204
24 1.245 2.941 0.010 4.196
25 0.974 2.186 0.006 3.166
26 0.963 2.239 0.014 3.216
27 0.963 2.228 0.014 3.205
28 0.975 2.202 0.006 3.183
29 0.961 2.241 0.014 3.217
30 0.964 2.226 0.014 3.204
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.160
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 0.163 0.002 0.000 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.162
41 0.160 0.006 0.000 0.167
42 0.151 0.001 0.000 0.151
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.150 0.001 0.000 0.151
46 0.153 0.001 0.000 0.154
47 0.153 0.001 0.000 0.154
48 0.160 0.004 0.000 0.164
49 0.162 0.004 0.000 0.167
50 0.163 0.004 0.000 0.167
51 0.157 0.004 0.000 0.160
52 0.159 0.002 0.000 0.161
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.159
62 0.152 0.006 0.000 0.158
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.150 0.001 0.000 0.151
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.164 0.004 0.000 0.169
70 0.163 0.004 0.000 0.167
71 0.157 0.004 0.000 0.161
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.74 3.01 91.85
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 667.782
User time (sec): 599.696
System time (sec): 68.087
Elapsed time (sec): 670.548
Maximum memory used (kb): 1306012.
Average memory used (kb): N/A
Minor page faults: 436194
Major page faults: 0
Voluntary context switches: 13134