iterations/neb0_image01_iter18_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
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 01:32:56
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 0.349 0.560 0.422- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.362 0.451 0.568- 35 1.10 36 1.10 34 1.10 7 1.87
3 0.454 0.544 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.593 0.323 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.529 0.365 0.464- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.516 0.223 0.269- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.330 0.527 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.404 0.602 0.417- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.225 0.510 0.555- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.169 0.427 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.221 0.362 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.588 0.356 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.577 0.234 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.654 0.476 0.461- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.645 0.585 0.598- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.615 0.611 0.409- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.333 0.587 0.608- 33 0.98 7 1.65
18 0.277 0.505 0.525- 9 1.64 7 1.65
19 0.406 0.646 0.513- 40 0.97 8 1.68
20 0.405 0.653 0.330- 41 0.97 8 1.66
21 0.617 0.307 0.495- 54 0.98 12 1.66
22 0.611 0.431 0.432- 14 1.65 12 1.65
23 0.592 0.195 0.387- 61 0.97 13 1.68
24 0.606 0.197 0.212- 62 0.97 13 1.67
25 0.205 0.432 0.587- 9 1.75 10 1.75 11 1.76
26 0.222 0.374 0.409- 49 1.02 48 1.02 11 1.72
27 0.122 0.476 0.672- 51 1.02 50 1.02 10 1.73
28 0.639 0.557 0.488- 14 1.73 16 1.75 15 1.76
29 0.626 0.592 0.299- 69 1.02 70 1.02 16 1.72
30 0.698 0.605 0.635- 72 1.02 71 1.02 15 1.73
31 0.349 0.519 0.372- 1 1.10
32 0.324 0.597 0.400- 1 1.11
33 0.357 0.619 0.595- 17 0.98
34 0.359 0.410 0.520- 2 1.10
35 0.349 0.433 0.633- 2 1.10
36 0.398 0.462 0.576- 2 1.10
37 0.485 0.572 0.410- 3 1.10
38 0.452 0.514 0.350- 3 1.10
39 0.455 0.510 0.469- 3 1.10
40 0.431 0.676 0.523- 19 0.97
41 0.433 0.662 0.301- 20 0.97
42 0.219 0.556 0.633- 9 1.49
43 0.199 0.537 0.478- 9 1.49
44 0.156 0.356 0.687- 10 1.49
45 0.192 0.452 0.761- 10 1.49
46 0.267 0.340 0.548- 11 1.49
47 0.188 0.308 0.543- 11 1.49
48 0.249 0.398 0.381- 26 1.02
49 0.194 0.385 0.375- 26 1.02
50 0.122 0.523 0.695- 27 1.02
51 0.099 0.470 0.622- 27 1.02
52 0.573 0.355 0.264- 4 1.10
53 0.628 0.328 0.291- 4 1.10
54 0.615 0.260 0.478- 21 0.98
55 0.510 0.398 0.419- 5 1.10
56 0.527 0.387 0.531- 5 1.10
57 0.512 0.316 0.466- 5 1.10
58 0.507 0.170 0.264- 6 1.10
59 0.507 0.247 0.205- 6 1.10
60 0.495 0.246 0.322- 6 1.10
61 0.595 0.147 0.384- 23 0.97
62 0.593 0.193 0.154- 24 0.97
63 0.676 0.447 0.542- 14 1.49
64 0.686 0.476 0.384- 14 1.49
65 0.618 0.647 0.605- 15 1.49
66 0.629 0.532 0.660- 15 1.49
67 0.565 0.610 0.417- 16 1.50
68 0.632 0.680 0.427- 16 1.49
69 0.610 0.553 0.269- 29 1.02
70 0.658 0.595 0.275- 29 1.02
71 0.719 0.568 0.652- 30 1.02
72 0.715 0.644 0.608- 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)
0.349257150 0.559856350 0.421634040
0.361864680 0.450898570 0.568094540
0.453586720 0.544427670 0.411161290
0.592704770 0.322782290 0.310237860
0.528658090 0.365083510 0.463824820
0.515845660 0.223060700 0.268743510
0.330182010 0.526824760 0.532678600
0.404474550 0.602025060 0.417374980
0.224912950 0.510471860 0.555326900
0.169300570 0.427479840 0.678667140
0.220931740 0.361758160 0.522770820
0.587912030 0.356338910 0.427210980
0.576740470 0.233700820 0.292341380
0.654313080 0.476202570 0.460906190
0.645156780 0.584868580 0.598324810
0.614863160 0.610896460 0.408788220
0.333474900 0.587092690 0.607920650
0.277256470 0.504953190 0.524697250
0.406136420 0.646299730 0.512537570
0.404801680 0.653118830 0.329772940
0.616531920 0.307246740 0.495263640
0.610566120 0.431384940 0.432223490
0.592072330 0.195063910 0.386583770
0.606449220 0.196667400 0.212459960
0.205326080 0.431741870 0.586790420
0.222127320 0.374307450 0.409218020
0.121788490 0.475823660 0.671511950
0.638803920 0.557269160 0.487962950
0.625944380 0.591602320 0.299429200
0.698160980 0.604749020 0.634755910
0.348825930 0.519427630 0.371576210
0.324298000 0.596994510 0.399630520
0.357257190 0.619287740 0.594857140
0.358542160 0.409887850 0.519606320
0.349207330 0.432835930 0.632610670
0.397573420 0.461900620 0.576362230
0.485365240 0.572049410 0.410405760
0.452197330 0.513814590 0.350226960
0.454544880 0.510243940 0.468593180
0.431321020 0.675779230 0.522800270
0.433161630 0.661685290 0.300814470
0.219201400 0.556158450 0.633331830
0.199454390 0.537083300 0.477589740
0.156433220 0.355778260 0.686818420
0.192360630 0.451832530 0.760541930
0.266859630 0.340078950 0.547686700
0.187797110 0.308356640 0.543117370
0.248607390 0.398184820 0.381227950
0.193657440 0.384862200 0.375196490
0.121612180 0.523451950 0.695221430
0.099140720 0.469844210 0.621742650
0.573281490 0.354544860 0.264284720
0.628031220 0.327901400 0.290644510
0.615004940 0.260147010 0.477737880
0.509516810 0.398079990 0.419279160
0.527426450 0.386506360 0.531352680
0.511866090 0.316175210 0.466152490
0.506544910 0.169932830 0.264097280
0.506577470 0.247209750 0.205370290
0.495424200 0.245941320 0.321503800
0.594765960 0.146732220 0.384313390
0.593276540 0.192702280 0.153737360
0.676316040 0.447436370 0.541511350
0.686005130 0.475798290 0.384196600
0.617772520 0.646969520 0.604908520
0.628920530 0.531931160 0.659958350
0.565061480 0.610144070 0.416609670
0.631876660 0.679730670 0.426934610
0.609560860 0.553268070 0.269269180
0.657604110 0.595177270 0.275043330
0.719433860 0.567502900 0.652492280
0.715001820 0.643759700 0.607516790
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)
0.34925715 0.55985635 0.42163404
0.36186468 0.45089857 0.56809454
0.45358672 0.54442767 0.41116129
0.59270477 0.32278229 0.31023786
0.52865809 0.36508351 0.46382482
0.51584566 0.22306070 0.26874351
0.33018201 0.52682476 0.53267860
0.40447455 0.60202506 0.41737498
0.22491295 0.51047186 0.55532690
0.16930057 0.42747984 0.67866714
0.22093174 0.36175816 0.52277082
0.58791203 0.35633891 0.42721098
0.57674047 0.23370082 0.29234138
0.65431308 0.47620257 0.46090619
0.64515678 0.58486858 0.59832481
0.61486316 0.61089646 0.40878822
0.33347490 0.58709269 0.60792065
0.27725647 0.50495319 0.52469725
0.40613642 0.64629973 0.51253757
0.40480168 0.65311883 0.32977294
0.61653192 0.30724674 0.49526364
0.61056612 0.43138494 0.43222349
0.59207233 0.19506391 0.38658377
0.60644922 0.19666740 0.21245996
0.20532608 0.43174187 0.58679042
0.22212732 0.37430745 0.40921802
0.12178849 0.47582366 0.67151195
0.63880392 0.55726916 0.48796295
0.62594438 0.59160232 0.29942920
0.69816098 0.60474902 0.63475591
0.34882593 0.51942763 0.37157621
0.32429800 0.59699451 0.39963052
0.35725719 0.61928774 0.59485714
0.35854216 0.40988785 0.51960632
0.34920733 0.43283593 0.63261067
0.39757342 0.46190062 0.57636223
0.48536524 0.57204941 0.41040576
0.45219733 0.51381459 0.35022696
0.45454488 0.51024394 0.46859318
0.43132102 0.67577923 0.52280027
0.43316163 0.66168529 0.30081447
0.21920140 0.55615845 0.63333183
0.19945439 0.53708330 0.47758974
0.15643322 0.35577826 0.68681842
0.19236063 0.45183253 0.76054193
0.26685963 0.34007895 0.54768670
0.18779711 0.30835664 0.54311737
0.24860739 0.39818482 0.38122795
0.19365744 0.38486220 0.37519649
0.12161218 0.52345195 0.69522143
0.09914072 0.46984421 0.62174265
0.57328149 0.35454486 0.26428472
0.62803122 0.32790140 0.29064451
0.61500494 0.26014701 0.47773788
0.50951681 0.39807999 0.41927916
0.52742645 0.38650636 0.53135268
0.51186609 0.31617521 0.46615249
0.50654491 0.16993283 0.26409728
0.50657747 0.24720975 0.20537029
0.49542420 0.24594132 0.32150380
0.59476596 0.14673222 0.38431339
0.59327654 0.19270228 0.15373736
0.67631604 0.44743637 0.54151135
0.68600513 0.47579829 0.38419660
0.61777252 0.64696952 0.60490852
0.62892053 0.53193116 0.65995835
0.56506148 0.61014407 0.41660967
0.63187666 0.67973067 0.42693461
0.60956086 0.55326807 0.26926918
0.65760411 0.59517727 0.27504333
0.71943386 0.56750290 0.65249228
0.71500182 0.64375970 0.60751679
position of ions in cartesian coordinates (Angst):
10.47771450 11.19712700 6.32451060
10.85594040 9.01797140 8.52141810
13.60760160 10.88855340 6.16741935
17.78114310 6.45564580 4.65356790
15.85974270 7.30167020 6.95737230
15.47536980 4.46121400 4.03115265
9.90546030 10.53649520 7.99017900
12.13423650 12.04050120 6.26062470
6.74738850 10.20943720 8.32990350
5.07901710 8.54959680 10.18000710
6.62795220 7.23516320 7.84156230
17.63736090 7.12677820 6.40816470
17.30221410 4.67401640 4.38512070
19.62939240 9.52405140 6.91359285
19.35470340 11.69737160 8.97487215
18.44589480 12.21792920 6.13182330
10.00424700 11.74185380 9.11880975
8.31769410 10.09906380 7.87045875
12.18409260 12.92599460 7.68806355
12.14405040 13.06237660 4.94659410
18.49595760 6.14493480 7.42895460
18.31698360 8.62769880 6.48335235
17.76216990 3.90127820 5.79875655
18.19347660 3.93334800 3.18689940
6.15978240 8.63483740 8.80185630
6.66381960 7.48614900 6.13827030
3.65365470 9.51647320 10.07267925
19.16411760 11.14538320 7.31944425
18.77833140 11.83204640 4.49143800
20.94482940 12.09498040 9.52133865
10.46477790 10.38855260 5.57364315
9.72894000 11.93989020 5.99445780
10.71771570 12.38575480 8.92285710
10.75626480 8.19775700 7.79409480
10.47621990 8.65671860 9.48916005
11.92720260 9.23801240 8.64543345
14.56095720 11.44098820 6.15608640
13.56591990 10.27629180 5.25340440
13.63634640 10.20487880 7.02889770
12.93963060 13.51558460 7.84200405
12.99484890 13.23370580 4.51221705
6.57604200 11.12316900 9.49997745
5.98363170 10.74166600 7.16384610
4.69299660 7.11556520 10.30227630
5.77081890 9.03665060 11.40812895
8.00578890 6.80157900 8.21530050
5.63391330 6.16713280 8.14676055
7.45822170 7.96369640 5.71841925
5.80972320 7.69724400 5.62794735
3.64836540 10.46903900 10.42832145
2.97422160 9.39688420 9.32613975
17.19844470 7.09089720 3.96427080
18.84093660 6.55802800 4.35966765
18.45014820 5.20294020 7.16606820
15.28550430 7.96159980 6.28918740
15.82279350 7.73012720 7.97029020
15.35598270 6.32350420 6.99228735
15.19634730 3.39865660 3.96145920
15.19732410 4.94419500 3.08055435
14.86272600 4.91882640 4.82255700
17.84297880 2.93464440 5.76470085
17.79829620 3.85404560 2.30606040
20.28948120 8.94872740 8.12267025
20.58015390 9.51596580 5.76294900
18.53317560 12.93939040 9.07362780
18.86761590 10.63862320 9.89937525
16.95184440 12.20288140 6.24914505
18.95629980 13.59461340 6.40401915
18.28682580 11.06536140 4.03903770
19.72812330 11.90354540 4.12564995
21.58301580 11.35005800 9.78738420
21.45005460 12.87519400 9.11275185
--------------------------------------------------------------------------------------------------------
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 1508449. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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 2383
Maximum index for augmentation-charges 4253 (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) : 0.1616746E+04 (-0.4227518E+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 = 14261.77981809
-Hartree energ DENC = -19780.36976607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60564742
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02149211
eigenvalues EBANDS = -934.09782563
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1616.74633390 eV
energy without entropy = 1616.76782601 energy(sigma->0) = 1616.75349793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320498E+04 (-0.1243335E+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 = 14261.77981809
-Hartree energ DENC = -19780.36976607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60564742
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05104425
eigenvalues EBANDS = -2254.66858885
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.24810703 eV
energy without entropy = 296.19706278 energy(sigma->0) = 296.23109228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6542961E+03 (-0.6507362E+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 = 14261.77981809
-Hartree energ DENC = -19780.36976607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60564742
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01625926
eigenvalues EBANDS = -2908.92988898
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.04797808 eV
energy without entropy = -358.06423735 energy(sigma->0) = -358.05339784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7547310E+02 (-0.7517013E+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 = 14261.77981809
-Hartree energ DENC = -19780.36976607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60564742
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03016061
eigenvalues EBANDS = -2984.41689099
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52107875 eV
energy without entropy = -433.55123935 energy(sigma->0) = -433.53113228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1711989E+01 (-0.1709113E+01)
number of electron 183.9999971 magnetization
augmentation part 8.2946828 magnetization
Broyden mixing:
rms(total) = 0.42657E+01 rms(broyden)= 0.42632E+01
rms(prec ) = 0.44261E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.77981809
-Hartree energ DENC = -19780.36976607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60564742
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03034165
eigenvalues EBANDS = -2986.12906099
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.23306771 eV
energy without entropy = -435.26340936 energy(sigma->0) = -435.24318159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4608398E+02 (-0.1504772E+02)
number of electron 183.9999969 magnetization
augmentation part 6.3964526 magnetization
Broyden mixing:
rms(total) = 0.20829E+01 rms(broyden)= 0.20821E+01
rms(prec ) = 0.21209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1491
1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.77981809
-Hartree energ DENC = -20207.36150996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95602394
PAW double counting = 10126.49111356 -9981.00910994
entropy T*S EENTRO = 0.04094590
eigenvalues EBANDS = -2533.28807309
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.14908590 eV
energy without entropy = -389.19003180 energy(sigma->0) = -389.16273453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3530045E+01 (-0.1237826E+01)
number of electron 183.9999969 magnetization
augmentation part 6.1029279 magnetization
Broyden mixing:
rms(total) = 0.10413E+01 rms(broyden)= 0.10410E+01
rms(prec ) = 0.10664E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
1.2891 1.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.77981809
-Hartree energ DENC = -20347.44572395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.17627228
PAW double counting = 15030.45280258 -14885.68975979
entropy T*S EENTRO = 0.04096073
eigenvalues EBANDS = -2397.17511639
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61904086 eV
energy without entropy = -385.66000159 energy(sigma->0) = -385.63269444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1453098E+01 (-0.2311328E+00)
number of electron 183.9999968 magnetization
augmentation part 6.1980629 magnetization
Broyden mixing:
rms(total) = 0.43120E+00 rms(broyden)= 0.43112E+00
rms(prec ) = 0.45067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
2.2578 1.0737 1.0737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.77981809
-Hartree energ DENC = -20418.75237323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.20059285
PAW double counting = 17258.57653944 -17114.02551561
entropy T*S EENTRO = 0.02808872
eigenvalues EBANDS = -2328.21479903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16594316 eV
energy without entropy = -384.19403189 energy(sigma->0) = -384.17530607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5584443E+00 (-0.1236403E+00)
number of electron 183.9999970 magnetization
augmentation part 6.1704425 magnetization
Broyden mixing:
rms(total) = 0.10641E+00 rms(broyden)= 0.10628E+00
rms(prec ) = 0.12530E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3333
2.3078 1.0651 0.9801 0.9801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.77981809
-Hartree energ DENC = -20497.80396344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.34267305
PAW double counting = 18907.82577528 -18763.57164025
entropy T*S EENTRO = 0.01309578
eigenvalues EBANDS = -2252.43496300
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60749889 eV
energy without entropy = -383.62059467 energy(sigma->0) = -383.61186415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.6114864E-01 (-0.1116282E-01)
number of electron 183.9999970 magnetization
augmentation part 6.1571278 magnetization
Broyden mixing:
rms(total) = 0.78804E-01 rms(broyden)= 0.78774E-01
rms(prec ) = 0.94949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3427
2.2191 1.4337 1.0880 1.0880 0.8847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.77981809
-Hartree energ DENC = -20516.64227537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.92709664
PAW double counting = 19010.01144133 -18865.72973258
entropy T*S EENTRO = 0.02117006
eigenvalues EBANDS = -2234.15557403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54635025 eV
energy without entropy = -383.56752031 energy(sigma->0) = -383.55340694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.3893410E-01 (-0.7829714E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1589118 magnetization
Broyden mixing:
rms(total) = 0.53207E-01 rms(broyden)= 0.53127E-01
rms(prec ) = 0.68194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3122
2.1973 1.5625 1.1938 1.1938 0.8022 0.9236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.77981809
-Hartree energ DENC = -20533.49427122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21650885
PAW double counting = 18984.58831927 -18840.22060150
entropy T*S EENTRO = 0.04206220
eigenvalues EBANDS = -2217.66095745
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50741616 eV
energy without entropy = -383.54947836 energy(sigma->0) = -383.52143689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.9544927E-02 (-0.9098110E-02)
number of electron 183.9999969 magnetization
augmentation part 6.1545619 magnetization
Broyden mixing:
rms(total) = 0.80446E-01 rms(broyden)= 0.80217E-01
rms(prec ) = 0.92736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2231
2.0696 2.0696 1.0462 1.0462 0.9551 0.9551 0.4201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.77981809
-Hartree energ DENC = -20545.65840488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47565424
PAW double counting = 18989.05055253 -18844.65844615
entropy T*S EENTRO = 0.03859507
eigenvalues EBANDS = -2205.76734573
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49787123 eV
energy without entropy = -383.53646630 energy(sigma->0) = -383.51073625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.7709882E-02 (-0.1454552E-01)
number of electron 183.9999970 magnetization
augmentation part 6.1530618 magnetization
Broyden mixing:
rms(total) = 0.37084E-01 rms(broyden)= 0.36688E-01
rms(prec ) = 0.48729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2591
2.3690 2.3690 1.1412 1.1412 0.9093 0.9037 0.9037 0.3357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.77981809
-Hartree energ DENC = -20552.12651267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59458580
PAW double counting = 18983.37588970 -18838.96741702
entropy T*S EENTRO = 0.04072733
eigenvalues EBANDS = -2199.42895816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49016135 eV
energy without entropy = -383.53088867 energy(sigma->0) = -383.50373712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.3204816E-02 (-0.2031511E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1523405 magnetization
Broyden mixing:
rms(total) = 0.24308E-01 rms(broyden)= 0.24242E-01
rms(prec ) = 0.33217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3165
2.7211 2.7211 1.0128 1.0128 1.1236 1.1236 0.9896 0.8185 0.3256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.77981809
-Hartree energ DENC = -20564.56485693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.78780845
PAW double counting = 18970.80818889 -18826.36604566
entropy T*S EENTRO = 0.03847419
eigenvalues EBANDS = -2187.21204916
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48695653 eV
energy without entropy = -383.52543072 energy(sigma->0) = -383.49978126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5113047E-02 (-0.1156530E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1505915 magnetization
Broyden mixing:
rms(total) = 0.18577E-01 rms(broyden)= 0.18560E-01
rms(prec ) = 0.24339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
3.1996 2.5383 1.1007 1.1007 1.0339 1.0339 0.8354 0.8354 0.7185 0.3282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.77981809
-Hartree energ DENC = -20577.23268937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97413696
PAW double counting = 18952.17786523 -18807.71612623
entropy T*S EENTRO = 0.03858598
eigenvalues EBANDS = -2174.75536584
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49206958 eV
energy without entropy = -383.53065556 energy(sigma->0) = -383.50493157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.4230794E-02 (-0.7232115E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1495202 magnetization
Broyden mixing:
rms(total) = 0.15774E-01 rms(broyden)= 0.15723E-01
rms(prec ) = 0.20523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
3.4711 2.4813 1.2889 1.2889 0.9705 0.9705 0.9122 0.9896 0.9896 0.3269
0.3686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.77981809
-Hartree energ DENC = -20581.46412678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02289461
PAW double counting = 18943.93154237 -18799.46487903
entropy T*S EENTRO = 0.03869867
eigenvalues EBANDS = -2170.58195390
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49630037 eV
energy without entropy = -383.53499904 energy(sigma->0) = -383.50919993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.1178714E-01 (-0.4325909E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1490499 magnetization
Broyden mixing:
rms(total) = 0.86925E-02 rms(broyden)= 0.86580E-02
rms(prec ) = 0.12393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3718
4.0706 2.4436 2.0170 1.1525 1.1525 1.1629 1.1629 0.9128 0.8420 0.8420
0.3272 0.3755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.77981809
-Hartree energ DENC = -20587.72370722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07219144
PAW double counting = 18936.81780041 -18792.34911868
entropy T*S EENTRO = 0.03895590
eigenvalues EBANDS = -2164.38573305
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50808751 eV
energy without entropy = -383.54704341 energy(sigma->0) = -383.52107281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1246398E-01 (-0.2378321E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1487393 magnetization
Broyden mixing:
rms(total) = 0.10077E-01 rms(broyden)= 0.10041E-01
rms(prec ) = 0.12200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4508
5.0388 2.4998 2.2531 0.9782 0.9782 1.1967 1.1967 1.1108 1.1108 0.8975
0.8975 0.3262 0.3758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.77981809
-Hartree energ DENC = -20593.91141486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10871259
PAW double counting = 18929.21853455 -18784.74696277
entropy T*S EENTRO = 0.03835105
eigenvalues EBANDS = -2158.24929574
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52055149 eV
energy without entropy = -383.55890254 energy(sigma->0) = -383.53333518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.7948864E-02 (-0.1003689E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1491433 magnetization
Broyden mixing:
rms(total) = 0.40090E-02 rms(broyden)= 0.39819E-02
rms(prec ) = 0.52097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5126
5.8911 2.6756 2.4360 1.2463 1.2463 1.0986 1.0826 1.0826 0.9455 0.9455
0.9118 0.9118 0.3263 0.3769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.77981809
-Hartree energ DENC = -20596.79252581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11249980
PAW double counting = 18924.71355107 -18780.23932256
entropy T*S EENTRO = 0.03887669
eigenvalues EBANDS = -2155.38310324
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52850036 eV
energy without entropy = -383.56737705 energy(sigma->0) = -383.54145925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.5570559E-02 (-0.6748616E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1488943 magnetization
Broyden mixing:
rms(total) = 0.54475E-02 rms(broyden)= 0.54230E-02
rms(prec ) = 0.62236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5049
6.0851 2.7385 2.4748 1.3587 1.3587 1.0753 1.0753 1.1143 0.9963 0.9963
0.8733 0.8733 0.8498 0.3263 0.3772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.77981809
-Hartree energ DENC = -20598.11679082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11336720
PAW double counting = 18927.25248980 -18782.77852573
entropy T*S EENTRO = 0.03925922
eigenvalues EBANDS = -2154.06539428
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53407092 eV
energy without entropy = -383.57333013 energy(sigma->0) = -383.54715732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.3625068E-02 (-0.2835651E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1489504 magnetization
Broyden mixing:
rms(total) = 0.18557E-02 rms(broyden)= 0.18410E-02
rms(prec ) = 0.25276E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5687
6.6236 3.2069 2.4311 1.5822 1.5822 1.1355 1.1355 0.9895 0.9895 1.0701
0.9567 0.9567 0.8686 0.8686 0.3263 0.3771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.77981809
-Hartree energ DENC = -20598.50368731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10777928
PAW double counting = 18931.21685592 -18786.74250860
entropy T*S EENTRO = 0.03892703
eigenvalues EBANDS = -2153.67658599
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53769599 eV
energy without entropy = -383.57662301 energy(sigma->0) = -383.55067166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4545294E-02 (-0.2951112E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1488855 magnetization
Broyden mixing:
rms(total) = 0.22961E-02 rms(broyden)= 0.22914E-02
rms(prec ) = 0.26366E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6167
7.3970 3.6152 2.2626 2.2626 1.3205 1.3205 0.9639 0.9639 1.0481 1.0481
0.8734 0.9538 0.9538 0.8983 0.8983 0.3263 0.3771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.77981809
-Hartree energ DENC = -20599.00831764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09981427
PAW double counting = 18935.27328121 -18790.79881433
entropy T*S EENTRO = 0.03887135
eigenvalues EBANDS = -2153.16859984
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54224128 eV
energy without entropy = -383.58111263 energy(sigma->0) = -383.55519840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1522065E-02 (-0.6515025E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1488113 magnetization
Broyden mixing:
rms(total) = 0.10291E-02 rms(broyden)= 0.10249E-02
rms(prec ) = 0.12293E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6747
7.7668 4.0781 2.4474 2.4474 1.4638 1.4638 1.0749 1.0749 1.0314 1.0314
1.0125 1.0125 0.8713 0.8713 0.8970 0.8970 0.3263 0.3771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.77981809
-Hartree energ DENC = -20599.22845990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09756417
PAW double counting = 18935.42467694 -18790.94998493
entropy T*S EENTRO = 0.03897496
eigenvalues EBANDS = -2152.94805827
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54376335 eV
energy without entropy = -383.58273830 energy(sigma->0) = -383.55675500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1175014E-02 (-0.7783483E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1487010 magnetization
Broyden mixing:
rms(total) = 0.10044E-02 rms(broyden)= 0.10009E-02
rms(prec ) = 0.11303E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6799
7.9451 4.4271 2.4847 2.4847 1.5351 1.5351 1.0346 1.0346 1.1463 1.1463
1.1963 0.9142 0.9142 0.8810 0.8810 0.9006 0.7540 0.3263 0.3771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.77981809
-Hartree energ DENC = -20599.28463908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09516108
PAW double counting = 18934.43086051 -18789.95619920
entropy T*S EENTRO = 0.03902851
eigenvalues EBANDS = -2152.89067386
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54493836 eV
energy without entropy = -383.58396686 energy(sigma->0) = -383.55794786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4200233E-03 (-0.1374399E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1486915 magnetization
Broyden mixing:
rms(total) = 0.53367E-03 rms(broyden)= 0.53264E-03
rms(prec ) = 0.60700E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7401
8.3579 4.8614 2.6309 2.6309 1.8367 1.8367 1.0582 1.0582 1.0525 1.0525
0.8984 0.8984 1.1004 1.1004 0.9966 0.9966 0.9829 0.7486 0.3263 0.3771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.77981809
-Hartree energ DENC = -20599.31117532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09516610
PAW double counting = 18934.03426909 -18789.55978391
entropy T*S EENTRO = 0.03898525
eigenvalues EBANDS = -2152.86434328
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54535838 eV
energy without entropy = -383.58434363 energy(sigma->0) = -383.55835346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.3187090E-03 (-0.2259042E-05)
number of electron 183.9999970 magnetization
augmentation part 6.1487698 magnetization
Broyden mixing:
rms(total) = 0.62036E-03 rms(broyden)= 0.61828E-03
rms(prec ) = 0.68949E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7186
8.4361 5.1083 2.6983 2.5774 1.8542 1.8542 1.0613 1.0613 1.1405 1.1405
1.1598 0.9234 0.9234 1.0141 1.0141 0.8645 0.8645 0.8455 0.8455 0.3263
0.3771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.77981809
-Hartree energ DENC = -20599.32527098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09472750
PAW double counting = 18933.32753854 -18788.85301286
entropy T*S EENTRO = 0.03894594
eigenvalues EBANDS = -2152.85012892
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54567709 eV
energy without entropy = -383.58462303 energy(sigma->0) = -383.55865907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4861433E-04 (-0.2200019E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1487623 magnetization
Broyden mixing:
rms(total) = 0.31251E-03 rms(broyden)= 0.31206E-03
rms(prec ) = 0.35666E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7435
8.5975 5.2336 2.9551 2.5611 1.9701 1.9701 1.2976 1.2976 1.0575 1.0575
1.1421 1.1421 1.0315 1.0315 0.8988 0.8988 0.9265 0.9265 0.8954 0.7620
0.3263 0.3771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.77981809
-Hartree energ DENC = -20599.33034642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09485912
PAW double counting = 18933.61828242 -18789.14379219
entropy T*S EENTRO = 0.03896846
eigenvalues EBANDS = -2152.84522078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54572571 eV
energy without entropy = -383.58469416 energy(sigma->0) = -383.55871519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.9257464E-04 (-0.3202214E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1487404 magnetization
Broyden mixing:
rms(total) = 0.11917E-03 rms(broyden)= 0.11769E-03
rms(prec ) = 0.14968E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7367
8.7565 5.5835 3.2425 2.4197 2.1222 1.4439 1.4439 1.0531 1.0531 1.1638
1.1638 1.2947 1.1195 1.1195 0.9395 0.9395 0.8970 0.8970 0.9064 0.8516
0.8295 0.3263 0.3771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.77981809
-Hartree energ DENC = -20599.33715984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09489221
PAW double counting = 18933.56845995 -18789.09398050
entropy T*S EENTRO = 0.03897770
eigenvalues EBANDS = -2152.83853149
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54581828 eV
energy without entropy = -383.58479598 energy(sigma->0) = -383.55881085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3035090E-04 (-0.1217859E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1487326 magnetization
Broyden mixing:
rms(total) = 0.20432E-03 rms(broyden)= 0.20357E-03
rms(prec ) = 0.23102E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7158
8.7882 5.6296 3.2925 2.3181 2.3181 1.5482 1.5482 1.1934 1.1934 1.0733
1.0733 0.3263 0.3771 1.1086 1.1086 1.1298 0.9636 0.9636 0.9024 0.9024
0.9114 0.9114 0.7991 0.7991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.77981809
-Hartree energ DENC = -20599.33772432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09492302
PAW double counting = 18933.53035616 -18789.05589344
entropy T*S EENTRO = 0.03898666
eigenvalues EBANDS = -2152.83802040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54584863 eV
energy without entropy = -383.58483529 energy(sigma->0) = -383.55884418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1868936E-04 (-0.4629928E-07)
number of electron 183.9999970 magnetization
augmentation part 6.1487337 magnetization
Broyden mixing:
rms(total) = 0.10320E-03 rms(broyden)= 0.10307E-03
rms(prec ) = 0.12238E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7969
8.8625 6.1339 3.9010 2.7823 2.5542 1.8698 1.3460 1.3460 1.0585 1.0585
1.4013 1.2210 1.2210 0.3263 0.3771 0.9844 0.9844 0.9074 0.9074 1.0721
1.0721 0.9258 0.9061 0.9061 0.7969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.77981809
-Hartree energ DENC = -20599.33763684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09491541
PAW double counting = 18933.57930714 -18789.10482843
entropy T*S EENTRO = 0.03897938
eigenvalues EBANDS = -2152.83812767
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54586732 eV
energy without entropy = -383.58484670 energy(sigma->0) = -383.55886045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.3159287E-04 (-0.1553168E-06)
number of electron 183.9999970 magnetization
augmentation part 6.1487410 magnetization
Broyden mixing:
rms(total) = 0.15632E-03 rms(broyden)= 0.15555E-03
rms(prec ) = 0.16965E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7783
8.9116 6.3784 4.2490 2.7907 2.4781 1.7467 1.7467 1.1869 1.1869 1.0709
1.0709 1.2043 1.2043 0.3263 0.3771 1.1078 1.0932 1.0932 0.9614 0.9614
0.8950 0.8950 0.8553 0.8553 0.7943 0.7943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.77981809
-Hartree energ DENC = -20599.33448066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09479294
PAW double counting = 18933.69439501 -18789.21989298
entropy T*S EENTRO = 0.03896616
eigenvalues EBANDS = -2152.84120307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54589891 eV
energy without entropy = -383.58486507 energy(sigma->0) = -383.55888763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2725534E-05 (-0.2650560E-07)
number of electron 183.9999970 magnetization
augmentation part 6.1487410 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.77981809
-Hartree energ DENC = -20599.33472583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09480559
PAW double counting = 18933.64945493 -18789.17495774
entropy T*S EENTRO = 0.03897137
eigenvalues EBANDS = -2152.84097365
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54590164 eV
energy without entropy = -383.58487301 energy(sigma->0) = -383.55889210
--------------------------------------------------------------------------------------------------------
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 -57.6035 2 -57.5229 3 -57.9203 4 -57.7052 5 -57.6336
6 -58.0388 7 -93.1672 8 -93.4789 9 -93.2700 10 -92.9842
11 -92.9401 12 -93.2461 13 -93.6044 14 -93.2834 15 -93.0208
16 -93.1525 17 -79.4717 18 -79.9013 19 -80.4109 20 -80.1719
21 -79.5629 22 -79.9202 23 -80.5188 24 -80.2944 25 -72.1443
26 -72.3313 27 -72.4715 28 -72.1427 29 -72.6521 30 -72.3685
31 -41.7046 32 -41.6250 33 -43.5214 34 -41.3324 35 -41.2797
36 -41.3676 37 -41.7162 38 -41.7314 39 -41.6835 40 -44.7608
41 -44.5884 42 -40.0275 43 -39.9303 44 -39.9904 45 -39.9828
46 -39.8979 47 -39.9748 48 -43.0425 49 -43.0654 50 -43.1649
51 -43.1885 52 -41.8305 53 -41.7347 54 -43.6440 55 -41.4572
56 -41.3974 57 -41.4717 58 -41.8215 59 -41.8730 60 -41.8054
61 -44.8319 62 -44.7362 63 -40.0569 64 -40.0101 65 -40.0946
66 -40.0741 67 -40.0871 68 -40.1329 69 -43.3532 70 -43.3036
71 -43.1045 72 -43.1282
E-fermi : -5.3200 XC(G=0): -1.0456 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0798 2.00000
2 -24.9236 2.00000
3 -24.5146 2.00000
4 -24.4181 2.00000
5 -24.2605 2.00000
6 -24.1970 2.00000
7 -23.7336 2.00000
8 -23.6724 2.00000
9 -20.8337 2.00000
10 -20.6577 2.00000
11 -20.5319 2.00000
12 -20.4738 2.00000
13 -19.7904 2.00000
14 -19.7054 2.00000
15 -17.3309 2.00000
16 -17.2165 2.00000
17 -16.8345 2.00000
18 -16.7341 2.00000
19 -16.4371 2.00000
20 -16.3471 2.00000
21 -13.7463 2.00000
22 -13.7266 2.00000
23 -13.4653 2.00000
24 -13.3327 2.00000
25 -13.0103 2.00000
26 -12.9506 2.00000
27 -12.5480 2.00000
28 -12.4184 2.00000
29 -12.4070 2.00000
30 -12.3185 2.00000
31 -11.8253 2.00000
32 -11.7448 2.00000
33 -11.7228 2.00000
34 -11.5874 2.00000
35 -11.5225 2.00000
36 -11.4597 2.00000
37 -10.7223 2.00000
38 -10.6181 2.00000
39 -10.3222 2.00000
40 -10.2185 2.00000
41 -10.0368 2.00000
42 -9.9807 2.00000
43 -9.8861 2.00000
44 -9.8012 2.00000
45 -9.7940 2.00000
46 -9.7685 2.00000
47 -9.7011 2.00000
48 -9.6184 2.00000
49 -9.5653 2.00000
50 -9.5001 2.00000
51 -9.3674 2.00000
52 -9.3258 2.00000
53 -9.2886 2.00000
54 -9.1727 2.00000
55 -9.1649 2.00000
56 -9.1019 2.00000
57 -8.8429 2.00000
58 -8.7983 2.00000
59 -8.7477 2.00000
60 -8.7108 2.00000
61 -8.6329 2.00000
62 -8.4767 2.00000
63 -8.3130 2.00000
64 -8.2459 2.00000
65 -8.2174 2.00000
66 -8.1385 2.00000
67 -8.0275 2.00000
68 -8.0237 2.00000
69 -7.8617 2.00000
70 -7.7880 2.00000
71 -7.7354 2.00000
72 -7.5466 2.00000
73 -7.4862 2.00000
74 -7.4003 2.00000
75 -7.3196 2.00000
76 -7.2373 2.00000
77 -7.2020 2.00000
78 -7.1224 2.00000
79 -7.0901 2.00000
80 -7.0036 2.00000
81 -6.8804 2.00000
82 -6.8463 2.00000
83 -6.7179 2.00000
84 -6.6734 2.00000
85 -6.2559 2.00000
86 -6.2370 2.00000
87 -6.0493 2.00000
88 -6.0247 2.00001
89 -5.8242 2.00211
90 -5.5471 2.06814
91 -5.5024 2.02684
92 -5.4554 1.90291
93 -0.9381 -0.00000
94 -0.7483 -0.00000
95 -0.5354 -0.00000
96 -0.4562 -0.00000
97 -0.2935 -0.00000
98 -0.2682 -0.00000
99 -0.1179 -0.00000
100 -0.0638 -0.00000
101 0.0269 0.00000
102 0.1926 0.00000
103 0.2212 0.00000
104 0.2428 0.00000
105 0.2915 0.00000
106 0.3462 0.00000
107 0.3912 0.00000
108 0.4316 0.00000
109 0.4629 0.00000
110 0.4721 0.00000
111 0.5226 0.00000
112 0.5851 0.00000
113 0.6011 0.00000
114 0.6572 0.00000
115 0.7068 0.00000
116 0.7150 0.00000
117 0.7413 0.00000
118 0.7706 0.00000
119 0.8022 0.00000
120 0.8239 0.00000
121 0.8481 0.00000
122 0.8710 0.00000
123 0.9173 0.00000
124 0.9227 0.00000
125 0.9909 0.00000
126 1.0139 0.00000
127 1.0630 0.00000
128 1.0659 0.00000
129 1.0899 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.538 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.001 -0.001 8.447 0.005 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.262 -3.078 0.019 -0.193 -0.116 0.002 -0.030 -0.018
-3.078 1.330 -0.014 0.156 0.085 -0.001 0.017 0.010
0.019 -0.014 1.592 -0.005 0.003 0.136 0.005 -0.006
-0.193 0.156 -0.005 1.599 -0.007 0.005 0.128 0.002
-0.116 0.085 0.003 -0.007 1.592 -0.006 0.002 0.128
0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ 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 2996.95364 5397.98750 5866.82623 960.63984 1028.81773 -825.69313
Hartree 5089.08753 7419.33196 8090.91236 727.92525 866.44224 -786.39679
E(xc) -724.01328 -723.56933 -724.02879 0.72306 0.40522 0.00955
Local -10067.25971-14779.50407-15961.96733 -1646.17410 -1882.29762 1624.60361
n-local -63.57282 -63.55141 -66.39594 0.21239 0.51880 1.09998
augment 10.08919 9.30675 11.92377 -2.12659 -0.59510 -0.49649
Kinetic 2734.18785 2716.14781 2758.74686 -41.12278 -13.05538 -13.07972
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.7648571 -11.0880537 -11.2200960 0.0770669 0.2358916 0.0470041
in kB -2.0943764 -1.9738920 -1.9973982 0.0137194 0.0419934 0.0083676
external PRESSURE = -2.0218889 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.984E+02 0.326E+02 -.637E+02 -.954E+02 -.328E+02 0.629E+02 -.306E+01 0.142E+00 0.812E+00 0.661E-05 0.142E-04 0.894E-04
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-.302E+02 0.100E+03 -.195E+02 0.300E+02 -.108E+03 0.174E+02 0.252E+00 0.783E+01 0.201E+01 0.189E-07 0.166E-04 0.347E-04
0.449E+02 -.227E+02 0.288E+02 -.477E+02 0.260E+02 -.320E+02 0.282E+01 -.323E+01 0.322E+01 0.725E-05 0.931E-05 0.111E-04
0.176E+02 -.108E+02 -.726E+02 -.178E+02 0.129E+02 0.776E+02 0.199E+00 -.209E+01 -.497E+01 0.197E-05 0.298E-05 0.255E-04
0.480E+02 0.586E+02 -.201E+02 -.505E+02 -.633E+02 0.203E+02 0.248E+01 0.474E+01 -.227E+00 0.105E-04 0.107E-04 0.284E-04
0.378E+02 0.742E+02 0.153E+02 -.393E+02 -.794E+02 -.156E+02 0.142E+01 0.518E+01 0.339E+00 0.157E-04 0.175E-04 0.974E-05
0.370E+02 -.889E+01 0.669E+02 -.384E+02 0.112E+02 -.714E+02 0.142E+01 -.233E+01 0.459E+01 0.331E-05 0.264E-04 -.289E-05
0.593E+02 0.110E+01 -.250E+02 -.624E+02 0.112E+01 0.289E+02 0.305E+01 -.222E+01 -.386E+01 0.593E-05 0.216E-04 0.168E-04
-.209E+02 0.126E+03 -.138E+02 0.217E+02 -.134E+03 0.137E+02 -.781E+00 0.826E+01 0.933E-01 0.506E-06 0.304E-04 0.334E-04
0.167E+02 0.293E+02 0.111E+03 -.199E+02 -.301E+02 -.118E+03 0.318E+01 0.804E+00 0.765E+01 -.111E-04 0.702E-05 -.814E-05
-.553E+02 0.218E+02 -.396E+02 0.567E+02 -.230E+02 0.421E+02 -.136E+01 0.126E+01 -.249E+01 0.222E-05 0.376E-04 0.678E-05
-.680E+02 0.237E+01 0.333E+02 0.699E+02 -.239E+01 -.357E+02 -.197E+01 0.206E-01 0.237E+01 -.397E-05 0.300E-04 0.287E-04
0.119E+02 -.502E+02 -.262E+02 -.136E+02 0.527E+02 0.264E+02 0.168E+01 -.256E+01 -.268E+00 0.380E-04 -.430E-04 -.111E-04
0.274E+01 0.150E+02 -.515E+02 -.379E+01 -.172E+02 0.534E+02 0.103E+01 0.220E+01 -.195E+01 0.258E-04 0.426E-04 -.342E-04
0.264E+02 -.304E+02 0.108E+01 -.293E+02 0.304E+02 -.844E+00 0.299E+01 0.216E-01 -.246E+00 0.281E-04 0.240E-06 0.743E-05
-.226E+02 -.633E+02 0.631E+00 0.236E+02 0.662E+02 -.999E-01 -.102E+01 -.285E+01 -.547E+00 -.799E-05 -.497E-04 0.190E-04
0.209E+02 0.342E+02 0.654E+02 -.245E+02 -.396E+02 -.686E+02 0.354E+01 0.537E+01 0.326E+01 -.357E-05 0.315E-04 0.260E-04
-.881E+02 -.239E+02 0.531E+02 0.946E+02 0.245E+02 -.557E+02 -.661E+01 -.582E+00 0.261E+01 -.439E-04 -.300E-05 0.420E-04
-.773E+02 0.423E+02 -.378E+02 0.819E+02 -.476E+02 0.398E+02 -.450E+01 0.526E+01 -.200E+01 -.143E-03 0.116E-03 -.792E-04
-.664E+02 -.725E+02 0.139E+02 0.701E+02 0.782E+02 -.168E+02 -.357E+01 -.561E+01 0.282E+01 -.124E-03 -.153E-03 0.429E-04
-----------------------------------------------------------------------------------------------
-.431E+02 0.222E+02 0.926E+02 0.327E-12 -.156E-12 -.320E-12 0.431E+02 -.222E+02 -.926E+02 0.320E-02 0.979E-03 0.141E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.47771 11.19713 6.32451 0.006093 0.000803 -0.010962
10.85594 9.01797 8.52142 -0.002459 -0.007146 -0.000804
13.60760 10.88855 6.16742 -0.005586 0.000378 -0.001813
17.78114 6.45565 4.65357 -0.001862 0.004487 -0.000794
15.85974 7.30167 6.95737 -0.004496 0.003253 -0.009361
15.47537 4.46121 4.03115 -0.002526 -0.003873 0.002490
9.90546 10.53650 7.99018 -0.019994 -0.015277 -0.009167
12.13424 12.04050 6.26062 -0.017955 -0.012240 0.001815
6.74739 10.20944 8.32990 -0.013743 -0.011661 0.005160
5.07902 8.54960 10.18001 0.002557 0.013010 -0.006980
6.62795 7.23516 7.84156 -0.009197 0.011610 -0.005926
17.63736 7.12678 6.40816 0.001779 -0.013964 0.000492
17.30221 4.67402 4.38512 0.000863 -0.002536 -0.001465
19.62939 9.52405 6.91359 -0.004518 -0.004251 -0.003409
19.35470 11.69737 8.97487 0.197741 0.065034 0.050355
18.44589 12.21793 6.13182 -0.083925 0.024566 0.200878
10.00425 11.74185 9.11881 0.028334 0.032587 0.003682
8.31769 10.09906 7.87046 0.024811 0.003761 -0.005080
12.18409 12.92599 7.68806 0.020952 0.015731 0.016407
12.14405 13.06238 4.94659 0.039331 0.014373 -0.013736
18.49596 6.14493 7.42895 -0.005236 0.035522 0.002930
18.31698 8.62770 6.48335 0.010124 0.013347 0.001866
17.76217 3.90128 5.79876 0.002490 0.012193 -0.000638
18.19348 3.93335 3.18690 0.011572 0.003468 0.028022
6.15978 8.63484 8.80186 0.000519 0.007244 -0.001222
6.66382 7.48615 6.13827 0.025731 0.004655 0.005017
3.65365 9.51647 10.07268 0.016373 0.018371 0.025292
19.16412 11.14538 7.31944 -0.023879 -0.003666 -0.073592
18.77833 11.83205 4.49144 0.166127 -0.038136 -0.172237
20.94483 12.09498 9.52134 -0.226852 -0.069513 0.005016
10.46478 10.38855 5.57364 -0.000657 0.001423 0.004102
9.72894 11.93989 5.99446 0.001347 -0.008035 0.002055
10.71772 12.38575 8.92286 -0.026207 -0.026908 0.004785
10.75626 8.19776 7.79409 -0.000043 -0.000510 0.003717
10.47622 8.65672 9.48916 0.000994 -0.001112 0.000424
11.92720 9.23801 8.64543 -0.000382 0.000919 -0.000535
14.56096 11.44099 6.15609 0.008688 0.006120 0.001833
13.56592 10.27629 5.25340 0.002477 -0.005247 -0.006787
13.63635 10.20488 7.02890 -0.003126 0.002178 0.001442
12.93963 13.51558 7.84200 -0.022520 -0.011702 -0.005070
12.99485 13.23371 4.51222 -0.037912 -0.007189 0.013944
6.57604 11.12317 9.49998 -0.002214 -0.000875 -0.002896
5.98363 10.74167 7.16385 -0.003336 0.000695 -0.002322
4.69300 7.11557 10.30228 -0.000449 -0.004622 0.005582
5.77082 9.03665 11.40813 0.001469 0.002510 0.001372
8.00579 6.80158 8.21530 0.000522 -0.002784 -0.005440
5.63391 6.16713 8.14676 0.000589 -0.002706 -0.002196
7.45822 7.96370 5.71842 -0.016506 -0.005215 0.004182
5.80972 7.69724 5.62795 -0.010292 0.008392 -0.009043
3.64837 10.46904 10.42832 0.002902 -0.014657 -0.008160
2.97422 9.39688 9.32614 -0.009909 -0.000400 -0.009657
17.19844 7.09090 3.96427 0.002395 -0.001082 0.000928
18.84094 6.55803 4.35967 0.001321 0.000393 -0.000101
18.45015 5.20294 7.16607 -0.000127 -0.026112 -0.008597
15.28550 7.96160 6.28919 0.002382 0.001520 0.002260
15.82279 7.73013 7.97029 -0.001762 0.003005 0.005065
15.35598 6.32350 6.99229 -0.001767 0.000892 -0.003878
15.19635 3.39866 3.96146 0.004539 0.001407 0.003411
15.19732 4.94420 3.08055 -0.001819 -0.003028 0.005305
14.86273 4.91883 4.82256 0.001179 -0.004179 0.001818
17.84298 2.93464 5.76470 0.008769 -0.008222 -0.002293
17.79830 3.85405 2.30606 -0.009966 -0.000365 -0.026225
20.28948 8.94873 8.12267 0.005100 -0.003748 0.003404
20.58015 9.51597 5.76295 -0.002061 0.001353 -0.001454
18.53318 12.93939 9.07363 -0.019455 0.016376 -0.004314
18.86762 10.63862 9.89938 -0.017591 -0.034125 0.014786
16.95184 12.20288 6.24915 0.040038 0.003343 -0.005992
18.95630 13.59461 6.40402 0.002863 -0.007246 -0.015569
18.28683 11.06536 4.03904 -0.034841 -0.009271 -0.011803
19.72812 11.90355 4.12565 -0.094942 -0.001481 0.043392
21.58302 11.35006 9.78738 0.039143 -0.024930 0.006287
21.45005 12.87519 9.11275 0.058004 0.063092 -0.030000
-----------------------------------------------------------------------------------
total drift: -0.000202 0.028995 -0.000208
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5459016388 eV
energy without entropy= -383.5848730083 energy(sigma->0) = -383.55889210
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.491 0.013 2.176
5 0.672 1.504 0.017 2.194
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.334 1.960
8 0.672 0.959 0.317 1.948
9 0.674 0.965 0.272 1.912
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.667 0.959 0.334 1.960
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.913
15 0.678 0.981 0.237 1.896
16 0.679 0.980 0.239 1.898
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.942 0.011 4.198
21 1.245 2.947 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.963 2.236 0.014 3.213
30 0.963 2.236 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 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 0.161
54 0.149 0.006 0.000 0.156
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 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508449. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. 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): 307.746
User time (sec): 303.347
System time (sec): 4.399
Elapsed time (sec): 308.086
Maximum memory used (kb): 2904264.
Average memory used (kb): N/A
Minor page faults: 258006
Major page faults: 0
Voluntary context switches: 4157