iterations/neb0_image01_iter21_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 01:49:01
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- 63 1.49 64 1.49 22 1.65 28 1.74
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- 50 1.02 51 1.02 10 1.73
28 0.639 0.557 0.488- 14 1.74 16 1.75 15 1.76
29 0.626 0.591 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 0.541- 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 0.567 0.653- 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)
0.349255240 0.559838930 0.421632260
0.361862680 0.450884890 0.568100330
0.453589180 0.544429290 0.411156590
0.592707550 0.322793830 0.310233550
0.528654200 0.365105380 0.463806490
0.515846490 0.223056810 0.268762860
0.330161730 0.526798050 0.532675570
0.404471670 0.602023990 0.417361150
0.224885020 0.510458480 0.555320340
0.169304130 0.427488370 0.678677740
0.220927830 0.361754250 0.522752820
0.587906310 0.356333420 0.427216250
0.576742810 0.233703270 0.292342580
0.654316820 0.476189010 0.460908840
0.645204210 0.584886560 0.598366980
0.614847230 0.610893990 0.408885100
0.333485300 0.587080690 0.607914940
0.277261360 0.504967890 0.524675880
0.406149890 0.646260700 0.512554980
0.404803550 0.653193070 0.329809750
0.616523630 0.307260680 0.495264130
0.610572020 0.431404830 0.432218100
0.592087560 0.195077420 0.386575340
0.606445960 0.196667780 0.212479680
0.205323170 0.431723230 0.586792920
0.222126160 0.374357980 0.409214870
0.121797120 0.475843170 0.671546780
0.638802790 0.557269440 0.487950760
0.626009970 0.591459860 0.299483980
0.698109950 0.604754280 0.634875140
0.348828510 0.519410790 0.371570550
0.324283290 0.596966530 0.399632260
0.357248680 0.619265420 0.594848030
0.358543060 0.409869220 0.519619080
0.349214480 0.432820370 0.632624990
0.397570680 0.461897880 0.576359570
0.485365590 0.572044200 0.410415190
0.452214190 0.513807490 0.350237130
0.454544020 0.510245950 0.468588880
0.431300240 0.675784090 0.522787190
0.433147180 0.661670760 0.300801220
0.219203130 0.556152910 0.633320120
0.199451320 0.537087760 0.477566750
0.156444290 0.355788530 0.686842130
0.192373340 0.451850210 0.760547350
0.266861850 0.340068510 0.547658940
0.187796060 0.308347150 0.543112170
0.248611430 0.398192660 0.381204860
0.193647420 0.384880680 0.375177410
0.121620810 0.523473260 0.695212180
0.099147930 0.469844890 0.621759590
0.573282530 0.354552270 0.264279800
0.628033440 0.327901130 0.290640840
0.615008150 0.260149020 0.477723320
0.509508520 0.398105450 0.419276380
0.527418280 0.386507640 0.531344040
0.511861770 0.316196400 0.466119370
0.506559220 0.169920710 0.264119830
0.506564060 0.247196490 0.205388920
0.495424250 0.245922390 0.321535460
0.594796650 0.146744620 0.384295120
0.593281700 0.192716230 0.153728630
0.676320450 0.447450420 0.541495470
0.685998530 0.475803930 0.384170010
0.617772230 0.646929310 0.604845920
0.628918960 0.531921530 0.659850790
0.565023430 0.610182880 0.416597030
0.631883600 0.679724170 0.426849480
0.609532820 0.553337110 0.269253550
0.657548210 0.595163640 0.275087290
0.719463980 0.567462490 0.652514820
0.715032210 0.643809640 0.607527940
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)
0.34925524 0.55983893 0.42163226
0.36186268 0.45088489 0.56810033
0.45358918 0.54442929 0.41115659
0.59270755 0.32279383 0.31023355
0.52865420 0.36510538 0.46380649
0.51584649 0.22305681 0.26876286
0.33016173 0.52679805 0.53267557
0.40447167 0.60202399 0.41736115
0.22488502 0.51045848 0.55532034
0.16930413 0.42748837 0.67867774
0.22092783 0.36175425 0.52275282
0.58790631 0.35633342 0.42721625
0.57674281 0.23370327 0.29234258
0.65431682 0.47618901 0.46090884
0.64520421 0.58488656 0.59836698
0.61484723 0.61089399 0.40888510
0.33348530 0.58708069 0.60791494
0.27726136 0.50496789 0.52467588
0.40614989 0.64626070 0.51255498
0.40480355 0.65319307 0.32980975
0.61652363 0.30726068 0.49526413
0.61057202 0.43140483 0.43221810
0.59208756 0.19507742 0.38657534
0.60644596 0.19666778 0.21247968
0.20532317 0.43172323 0.58679292
0.22212616 0.37435798 0.40921487
0.12179712 0.47584317 0.67154678
0.63880279 0.55726944 0.48795076
0.62600997 0.59145986 0.29948398
0.69810995 0.60475428 0.63487514
0.34882851 0.51941079 0.37157055
0.32428329 0.59696653 0.39963226
0.35724868 0.61926542 0.59484803
0.35854306 0.40986922 0.51961908
0.34921448 0.43282037 0.63262499
0.39757068 0.46189788 0.57635957
0.48536559 0.57204420 0.41041519
0.45221419 0.51380749 0.35023713
0.45454402 0.51024595 0.46858888
0.43130024 0.67578409 0.52278719
0.43314718 0.66167076 0.30080122
0.21920313 0.55615291 0.63332012
0.19945132 0.53708776 0.47756675
0.15644429 0.35578853 0.68684213
0.19237334 0.45185021 0.76054735
0.26686185 0.34006851 0.54765894
0.18779606 0.30834715 0.54311217
0.24861143 0.39819266 0.38120486
0.19364742 0.38488068 0.37517741
0.12162081 0.52347326 0.69521218
0.09914793 0.46984489 0.62175959
0.57328253 0.35455227 0.26427980
0.62803344 0.32790113 0.29064084
0.61500815 0.26014902 0.47772332
0.50950852 0.39810545 0.41927638
0.52741828 0.38650764 0.53134404
0.51186177 0.31619640 0.46611937
0.50655922 0.16992071 0.26411983
0.50656406 0.24719649 0.20538892
0.49542425 0.24592239 0.32153546
0.59479665 0.14674462 0.38429512
0.59328170 0.19271623 0.15372863
0.67632045 0.44745042 0.54149547
0.68599853 0.47580393 0.38417001
0.61777223 0.64692931 0.60484592
0.62891896 0.53192153 0.65985079
0.56502343 0.61018288 0.41659703
0.63188360 0.67972417 0.42684948
0.60953282 0.55333711 0.26925355
0.65754821 0.59516364 0.27508729
0.71946398 0.56746249 0.65251482
0.71503221 0.64380964 0.60752794
position of ions in cartesian coordinates (Angst):
10.47765720 11.19677860 6.32448390
10.85588040 9.01769780 8.52150495
13.60767540 10.88858580 6.16734885
17.78122650 6.45587660 4.65350325
15.85962600 7.30210760 6.95709735
15.47539470 4.46113620 4.03144290
9.90485190 10.53596100 7.99013355
12.13415010 12.04047980 6.26041725
6.74655060 10.20916960 8.32980510
5.07912390 8.54976740 10.18016610
6.62783490 7.23508500 7.84129230
17.63718930 7.12666840 6.40824375
17.30228430 4.67406540 4.38513870
19.62950460 9.52378020 6.91363260
19.35612630 11.69773120 8.97550470
18.44541690 12.21787980 6.13327650
10.00455900 11.74161380 9.11872410
8.31784080 10.09935780 7.87013820
12.18449670 12.92521400 7.68832470
12.14410650 13.06386140 4.94714625
18.49570890 6.14521360 7.42896195
18.31716060 8.62809660 6.48327150
17.76262680 3.90154840 5.79863010
18.19337880 3.93335560 3.18719520
6.15969510 8.63446460 8.80189380
6.66378480 7.48715960 6.13822305
3.65391360 9.51686340 10.07320170
19.16408370 11.14538880 7.31926140
18.78029910 11.82919720 4.49225970
20.94329850 12.09508560 9.52312710
10.46485530 10.38821580 5.57355825
9.72849870 11.93933060 5.99448390
10.71746040 12.38530840 8.92272045
10.75629180 8.19738440 7.79428620
10.47643440 8.65640740 9.48937485
11.92712040 9.23795760 8.64539355
14.56096770 11.44088400 6.15622785
13.56642570 10.27614980 5.25355695
13.63632060 10.20491900 7.02883320
12.93900720 13.51568180 7.84180785
12.99441540 13.23341520 4.51201830
6.57609390 11.12305820 9.49980180
5.98353960 10.74175520 7.16350125
4.69332870 7.11577060 10.30263195
5.77120020 9.03700420 11.40821025
8.00585550 6.80137020 8.21488410
5.63388180 6.16694300 8.14668255
7.45834290 7.96385320 5.71807290
5.80942260 7.69761360 5.62766115
3.64862430 10.46946520 10.42818270
2.97443790 9.39689780 9.32639385
17.19847590 7.09104540 3.96419700
18.84100320 6.55802260 4.35961260
18.45024450 5.20298040 7.16584980
15.28525560 7.96210900 6.28914570
15.82254840 7.73015280 7.97016060
15.35585310 6.32392800 6.99179055
15.19677660 3.39841420 3.96179745
15.19692180 4.94392980 3.08083380
14.86272750 4.91844780 4.82303190
17.84389950 2.93489240 5.76442680
17.79845100 3.85432460 2.30592945
20.28961350 8.94900840 8.12243205
20.57995590 9.51607860 5.76255015
18.53316690 12.93858620 9.07268880
18.86756880 10.63843060 9.89776185
16.95070290 12.20365760 6.24895545
18.95650800 13.59448340 6.40274220
18.28598460 11.06674220 4.03880325
19.72644630 11.90327280 4.12630935
21.58391940 11.34924980 9.78772230
21.45096630 12.87619280 9.11291910
--------------------------------------------------------------------------------------------------------
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 1508448. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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) : 0.1616772E+04 (-0.4227537E+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 = 14262.26174304
-Hartree energ DENC = -19780.80851261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60755008
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02198378
eigenvalues EBANDS = -934.11666706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1616.77208185 eV
energy without entropy = 1616.79406563 energy(sigma->0) = 1616.77940978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320539E+04 (-0.1243358E+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 = 14262.26174304
-Hartree energ DENC = -19780.80851261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60755008
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05103894
eigenvalues EBANDS = -2254.72901109
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.23276054 eV
energy without entropy = 296.18172160 energy(sigma->0) = 296.21574756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6543001E+03 (-0.6507411E+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 = 14262.26174304
-Hartree energ DENC = -19780.80851261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60755008
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01612829
eigenvalues EBANDS = -2908.99420730
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.06734632 eV
energy without entropy = -358.08347461 energy(sigma->0) = -358.07272241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7545858E+02 (-0.7515558E+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 = 14262.26174304
-Hartree energ DENC = -19780.80851261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60755008
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03017561
eigenvalues EBANDS = -2984.46683762
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52592931 eV
energy without entropy = -433.55610492 energy(sigma->0) = -433.53598785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1711399E+01 (-0.1708525E+01)
number of electron 183.9999972 magnetization
augmentation part 8.2950329 magnetization
Broyden mixing:
rms(total) = 0.42658E+01 rms(broyden)= 0.42633E+01
rms(prec ) = 0.44262E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.26174304
-Hartree energ DENC = -19780.80851261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60755008
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03035508
eigenvalues EBANDS = -2986.17841613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.23732835 eV
energy without entropy = -435.26768343 energy(sigma->0) = -435.24744671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4608665E+02 (-0.1504771E+02)
number of electron 183.9999970 magnetization
augmentation part 6.3968805 magnetization
Broyden mixing:
rms(total) = 0.20831E+01 rms(broyden)= 0.20823E+01
rms(prec ) = 0.21211E+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 = 14262.26174304
-Hartree energ DENC = -20207.85278786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95864391
PAW double counting = 10126.65492729 -9981.17339064
entropy T*S EENTRO = 0.04197493
eigenvalues EBANDS = -2533.28349387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.15067761 eV
energy without entropy = -389.19265254 energy(sigma->0) = -389.16466926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3530039E+01 (-0.1238087E+01)
number of electron 183.9999970 magnetization
augmentation part 6.1033137 magnetization
Broyden mixing:
rms(total) = 0.10417E+01 rms(broyden)= 0.10415E+01
rms(prec ) = 0.10669E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
1.2884 1.2884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.26174304
-Hartree energ DENC = -20348.02644171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.17982109
PAW double counting = 15031.50478134 -14886.74246873
entropy T*S EENTRO = 0.04277752
eigenvalues EBANDS = -2397.08255684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62063869 eV
energy without entropy = -385.66341621 energy(sigma->0) = -385.63489786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1455003E+01 (-0.2428256E+00)
number of electron 183.9999970 magnetization
augmentation part 6.1983564 magnetization
Broyden mixing:
rms(total) = 0.43167E+00 rms(broyden)= 0.43159E+00
rms(prec ) = 0.45081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.2604 1.0735 1.0735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.26174304
-Hartree energ DENC = -20419.16520819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.19897312
PAW double counting = 17256.31511984 -17111.76482451
entropy T*S EENTRO = 0.02906378
eigenvalues EBANDS = -2328.28220819
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16563549 eV
energy without entropy = -384.19469927 energy(sigma->0) = -384.17532342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5592084E+00 (-0.1074505E+00)
number of electron 183.9999971 magnetization
augmentation part 6.1709142 magnetization
Broyden mixing:
rms(total) = 0.10333E+00 rms(broyden)= 0.10322E+00
rms(prec ) = 0.12254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3478
2.2995 1.1189 0.9864 0.9864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.26174304
-Hartree energ DENC = -20498.55309829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.35533071
PAW double counting = 18914.70390979 -18770.45193657
entropy T*S EENTRO = 0.01337162
eigenvalues EBANDS = -2252.17745300
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60642710 eV
energy without entropy = -383.61979872 energy(sigma->0) = -383.61088430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.6089738E-01 (-0.1130085E-01)
number of electron 183.9999971 magnetization
augmentation part 6.1571393 magnetization
Broyden mixing:
rms(total) = 0.77375E-01 rms(broyden)= 0.77340E-01
rms(prec ) = 0.93526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3579
2.2065 1.4860 1.1038 1.1038 0.8896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.26174304
-Hartree energ DENC = -20517.91730595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.93981009
PAW double counting = 19008.31752089 -18864.03342888
entropy T*S EENTRO = 0.02488559
eigenvalues EBANDS = -2233.38046009
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54552972 eV
energy without entropy = -383.57041531 energy(sigma->0) = -383.55382492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.4000622E-01 (-0.7387178E-02)
number of electron 183.9999971 magnetization
augmentation part 6.1592824 magnetization
Broyden mixing:
rms(total) = 0.49127E-01 rms(broyden)= 0.49080E-01
rms(prec ) = 0.63625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3194
2.2004 1.5851 0.9093 0.9093 1.1560 1.1560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.26174304
-Hartree energ DENC = -20535.02813440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23570303
PAW double counting = 18986.80501687 -18842.43393380
entropy T*S EENTRO = 0.04135759
eigenvalues EBANDS = -2216.62898142
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50552350 eV
energy without entropy = -383.54688109 energy(sigma->0) = -383.51930936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.1079083E-01 (-0.2332654E-02)
number of electron 183.9999971 magnetization
augmentation part 6.1541823 magnetization
Broyden mixing:
rms(total) = 0.50188E-01 rms(broyden)= 0.50096E-01
rms(prec ) = 0.62080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2666
2.1149 2.1149 1.0599 1.0599 0.9559 0.9559 0.6049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.26174304
-Hartree energ DENC = -20546.97247402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49796241
PAW double counting = 18993.68268097 -18849.29194975
entropy T*S EENTRO = 0.03893258
eigenvalues EBANDS = -2204.95333348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49473267 eV
energy without entropy = -383.53366524 energy(sigma->0) = -383.50771019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.2800824E-02 (-0.5524811E-02)
number of electron 183.9999971 magnetization
augmentation part 6.1534946 magnetization
Broyden mixing:
rms(total) = 0.36395E-01 rms(broyden)= 0.36196E-01
rms(prec ) = 0.47735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3020
2.4653 2.4653 1.1608 1.1608 0.9506 0.8910 0.8910 0.4311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.26174304
-Hartree energ DENC = -20554.77388093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.62389663
PAW double counting = 18981.78229851 -18837.36819933
entropy T*S EENTRO = 0.04124125
eigenvalues EBANDS = -2197.30073660
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49193184 eV
energy without entropy = -383.53317309 energy(sigma->0) = -383.50567893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.3779376E-02 (-0.2011850E-02)
number of electron 183.9999971 magnetization
augmentation part 6.1520980 magnetization
Broyden mixing:
rms(total) = 0.26949E-01 rms(broyden)= 0.26816E-01
rms(prec ) = 0.34850E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3125
2.6698 2.6698 1.1744 1.1744 0.9963 0.9963 1.0194 0.7329 0.3792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.26174304
-Hartree energ DENC = -20568.68964139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85094602
PAW double counting = 18971.74245736 -18827.29450866
entropy T*S EENTRO = 0.03889500
eigenvalues EBANDS = -2183.63974943
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48815247 eV
energy without entropy = -383.52704747 energy(sigma->0) = -383.50111747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5611846E-02 (-0.8907215E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1508299 magnetization
Broyden mixing:
rms(total) = 0.16093E-01 rms(broyden)= 0.16010E-01
rms(prec ) = 0.22409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
3.2208 2.5369 1.0602 1.0602 1.0127 1.0127 0.9602 0.9602 0.5747 0.3653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.26174304
-Hartree energ DENC = -20577.49156320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97012699
PAW double counting = 18957.53802012 -18813.07904969
entropy T*S EENTRO = 0.04012268
eigenvalues EBANDS = -2174.97486985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49376431 eV
energy without entropy = -383.53388699 energy(sigma->0) = -383.50713854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4470946E-02 (-0.8176284E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1500036 magnetization
Broyden mixing:
rms(total) = 0.16358E-01 rms(broyden)= 0.16304E-01
rms(prec ) = 0.20988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3368
3.7132 2.5315 1.4435 1.4435 0.9409 0.9409 1.0509 1.0509 0.8393 0.4105
0.3393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.26174304
-Hartree energ DENC = -20582.63312593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02995925
PAW double counting = 18944.88996440 -18800.42306531
entropy T*S EENTRO = 0.03910935
eigenvalues EBANDS = -2169.90452565
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49823526 eV
energy without entropy = -383.53734461 energy(sigma->0) = -383.51127171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.1502961E-01 (-0.7869494E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1493894 magnetization
Broyden mixing:
rms(total) = 0.88839E-02 rms(broyden)= 0.88308E-02
rms(prec ) = 0.11648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4120
4.4243 2.3657 2.3657 1.1563 1.1563 1.0098 1.0098 0.9112 0.9058 0.9058
0.3993 0.3340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.26174304
-Hartree energ DENC = -20591.08730916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09090515
PAW double counting = 18927.65403275 -18783.18330909
entropy T*S EENTRO = 0.03950821
eigenvalues EBANDS = -2161.53054136
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51326487 eV
energy without entropy = -383.55277307 energy(sigma->0) = -383.52643427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9418307E-02 (-0.2097496E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1490443 magnetization
Broyden mixing:
rms(total) = 0.61808E-02 rms(broyden)= 0.61789E-02
rms(prec ) = 0.78089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4617
5.1750 2.4372 2.4372 1.2653 1.2653 0.8915 0.8915 1.0679 1.0679 0.8831
0.8831 0.4025 0.3342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.26174304
-Hartree energ DENC = -20595.65038666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12235777
PAW double counting = 18926.20394861 -18781.73355652
entropy T*S EENTRO = 0.03940388
eigenvalues EBANDS = -2157.00789890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52268317 eV
energy without entropy = -383.56208705 energy(sigma->0) = -383.53581780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7495747E-02 (-0.6759309E-04)
number of electron 183.9999971 magnetization
augmentation part 6.1493731 magnetization
Broyden mixing:
rms(total) = 0.51142E-02 rms(broyden)= 0.51007E-02
rms(prec ) = 0.63733E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5351
5.9042 2.5922 2.5922 1.4463 1.4463 0.9247 0.9247 1.0457 1.0457 1.1139
0.8599 0.8599 0.4015 0.3347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.26174304
-Hartree energ DENC = -20597.70482105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11893083
PAW double counting = 18926.02217070 -18781.54924958
entropy T*S EENTRO = 0.03927392
eigenvalues EBANDS = -2154.95993238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53017892 eV
energy without entropy = -383.56945284 energy(sigma->0) = -383.54327023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6831825E-02 (-0.3491556E-04)
number of electron 183.9999971 magnetization
augmentation part 6.1493533 magnetization
Broyden mixing:
rms(total) = 0.42206E-02 rms(broyden)= 0.41892E-02
rms(prec ) = 0.49526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5717
6.5211 3.0384 2.3097 1.5866 1.3514 1.3514 1.0717 1.0717 0.9364 0.9364
0.9199 0.9199 0.8241 0.4013 0.3348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.26174304
-Hartree energ DENC = -20599.00522413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11453570
PAW double counting = 18931.22902375 -18786.75567417
entropy T*S EENTRO = 0.03976782
eigenvalues EBANDS = -2153.66288835
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53701075 eV
energy without entropy = -383.57677856 energy(sigma->0) = -383.55026669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4005565E-02 (-0.1787418E-04)
number of electron 183.9999971 magnetization
augmentation part 6.1492892 magnetization
Broyden mixing:
rms(total) = 0.17807E-02 rms(broyden)= 0.17672E-02
rms(prec ) = 0.22769E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6706
7.1640 3.5789 2.3419 2.3419 1.3998 1.3998 0.9365 0.9365 1.1497 1.0756
1.0756 0.8885 0.8885 0.8163 0.4013 0.3348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.26174304
-Hartree energ DENC = -20599.56169508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10655531
PAW double counting = 18932.23128769 -18787.75758361
entropy T*S EENTRO = 0.03950076
eigenvalues EBANDS = -2153.10253001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54101631 eV
energy without entropy = -383.58051707 energy(sigma->0) = -383.55418323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3756446E-02 (-0.2967518E-04)
number of electron 183.9999971 magnetization
augmentation part 6.1490972 magnetization
Broyden mixing:
rms(total) = 0.13616E-02 rms(broyden)= 0.13592E-02
rms(prec ) = 0.15782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6480
7.4431 3.8089 2.2888 2.2888 1.2903 1.2903 1.2656 1.1395 1.1395 0.9375
0.9375 0.8776 0.8776 0.9263 0.7685 0.4013 0.3348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.26174304
-Hartree energ DENC = -20599.93990854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10278920
PAW double counting = 18935.36605475 -18790.89261033
entropy T*S EENTRO = 0.03952811
eigenvalues EBANDS = -2152.72407458
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54477276 eV
energy without entropy = -383.58430087 energy(sigma->0) = -383.55794879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.6302074E-03 (-0.3153038E-05)
number of electron 183.9999971 magnetization
augmentation part 6.1490450 magnetization
Broyden mixing:
rms(total) = 0.81743E-03 rms(broyden)= 0.81539E-03
rms(prec ) = 0.99405E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7200
7.9828 4.1172 2.4724 2.4724 1.5240 1.5240 1.3165 1.3165 0.9411 0.9411
1.0337 1.0337 0.9205 0.9205 0.8538 0.8538 0.4013 0.3348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.26174304
-Hartree energ DENC = -20600.01374307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10168762
PAW double counting = 18935.20003522 -18790.72666354
entropy T*S EENTRO = 0.03953528
eigenvalues EBANDS = -2152.64970311
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54540296 eV
energy without entropy = -383.58493824 energy(sigma->0) = -383.55858139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.9375693E-03 (-0.5901341E-05)
number of electron 183.9999971 magnetization
augmentation part 6.1491010 magnetization
Broyden mixing:
rms(total) = 0.85030E-03 rms(broyden)= 0.84828E-03
rms(prec ) = 0.97269E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7131
8.1717 4.6144 2.4978 2.4978 1.5239 1.5239 1.2552 1.2552 0.9417 0.9417
1.1153 0.9398 0.9398 1.0002 1.0002 0.8224 0.7710 0.4013 0.3348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.26174304
-Hartree energ DENC = -20600.04522466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09955415
PAW double counting = 18934.64891253 -18790.17527175
entropy T*S EENTRO = 0.03958407
eigenvalues EBANDS = -2152.61734352
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54634053 eV
energy without entropy = -383.58592460 energy(sigma->0) = -383.55953522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2317939E-03 (-0.6818364E-06)
number of electron 183.9999971 magnetization
augmentation part 6.1490848 magnetization
Broyden mixing:
rms(total) = 0.40781E-03 rms(broyden)= 0.40621E-03
rms(prec ) = 0.48263E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7382
8.4078 4.7282 2.6212 2.6212 1.7021 1.7021 1.2704 1.2704 0.9397 0.9397
1.1460 1.1460 1.0216 1.0216 0.9380 0.8798 0.8798 0.7919 0.4013 0.3348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.26174304
-Hartree energ DENC = -20600.05466435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09942608
PAW double counting = 18934.94549989 -18790.47198769
entropy T*S EENTRO = 0.03954683
eigenvalues EBANDS = -2152.60784172
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54657233 eV
energy without entropy = -383.58611916 energy(sigma->0) = -383.55975460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2064603E-03 (-0.8111255E-06)
number of electron 183.9999971 magnetization
augmentation part 6.1490832 magnetization
Broyden mixing:
rms(total) = 0.19081E-03 rms(broyden)= 0.19032E-03
rms(prec ) = 0.25804E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7639
8.5438 5.3956 2.9192 2.4963 1.7862 1.7862 1.1983 1.1983 1.2103 1.2103
1.1933 0.9386 0.9386 0.9750 0.9750 0.9454 0.9454 0.8449 0.8040 0.4013
0.3348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.26174304
-Hartree energ DENC = -20600.05295650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09886105
PAW double counting = 18934.27851661 -18789.80491691
entropy T*S EENTRO = 0.03954097
eigenvalues EBANDS = -2152.60927264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54677879 eV
energy without entropy = -383.58631976 energy(sigma->0) = -383.55995911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1313074E-03 (-0.4392328E-06)
number of electron 183.9999971 magnetization
augmentation part 6.1490684 magnetization
Broyden mixing:
rms(total) = 0.16599E-03 rms(broyden)= 0.16586E-03
rms(prec ) = 0.20347E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7864
8.7253 5.5064 3.0517 2.5038 2.0508 2.0508 1.2101 1.2101 1.2585 1.2585
0.9386 0.9386 1.2230 1.1130 0.9359 0.9359 0.9822 0.9822 0.8988 0.7914
0.4013 0.3348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.26174304
-Hartree energ DENC = -20600.05816562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09903210
PAW double counting = 18934.18195741 -18789.70846138
entropy T*S EENTRO = 0.03953698
eigenvalues EBANDS = -2152.60425822
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54691009 eV
energy without entropy = -383.58644707 energy(sigma->0) = -383.56008909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6855625E-04 (-0.2332646E-06)
number of electron 183.9999971 magnetization
augmentation part 6.1490686 magnetization
Broyden mixing:
rms(total) = 0.21557E-03 rms(broyden)= 0.21486E-03
rms(prec ) = 0.24922E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8109
8.7918 5.8956 3.6329 2.5343 2.3635 1.2389 1.2389 1.5580 1.2967 1.2967
1.3922 1.3922 0.9396 0.9396 0.9767 0.9767 0.9324 0.9324 0.9366 0.8246
0.8246 0.4013 0.3348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.26174304
-Hartree energ DENC = -20600.06390592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09901945
PAW double counting = 18934.06814912 -18789.59466443
entropy T*S EENTRO = 0.03952195
eigenvalues EBANDS = -2152.59854745
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54697865 eV
energy without entropy = -383.58650060 energy(sigma->0) = -383.56015263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3489392E-04 (-0.1901587E-06)
number of electron 183.9999971 magnetization
augmentation part 6.1490792 magnetization
Broyden mixing:
rms(total) = 0.13882E-03 rms(broyden)= 0.13847E-03
rms(prec ) = 0.14964E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7920
8.8229 5.9283 3.7002 2.4524 2.4524 1.6795 1.6795 1.1857 1.1857 1.2595
1.2595 0.9388 0.9388 1.1497 1.1497 1.1223 0.9657 0.9657 0.8956 0.8956
0.8456 0.7997 0.4013 0.3348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.26174304
-Hartree energ DENC = -20600.06435331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09901875
PAW double counting = 18933.97399256 -18789.50049412
entropy T*S EENTRO = 0.03952990
eigenvalues EBANDS = -2152.59815596
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54701354 eV
energy without entropy = -383.58654345 energy(sigma->0) = -383.56019018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9201840E-05 (-0.5277497E-07)
number of electron 183.9999971 magnetization
augmentation part 6.1490792 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.26174304
-Hartree energ DENC = -20600.06710475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09909763
PAW double counting = 18934.01950915 -18789.54601917
entropy T*S EENTRO = 0.03953400
eigenvalues EBANDS = -2152.59548825
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54702275 eV
energy without entropy = -383.58655675 energy(sigma->0) = -383.56020075
--------------------------------------------------------------------------------------------------------
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 -57.6017 2 -57.5215 3 -57.9171 4 -57.7019 5 -57.6313
6 -58.0371 7 -93.1649 8 -93.4771 9 -93.2771 10 -92.9899
11 -92.9465 12 -93.2433 13 -93.6019 14 -93.2748 15 -93.0153
16 -93.1431 17 -79.4686 18 -79.9031 19 -80.4068 20 -80.1694
21 -79.5621 22 -79.9128 23 -80.5178 24 -80.2936 25 -72.1517
26 -72.3386 27 -72.4780 28 -72.1323 29 -72.6275 30 -72.3817
31 -41.7024 32 -41.6222 33 -43.5241 34 -41.3312 35 -41.2783
36 -41.3659 37 -41.7135 38 -41.7289 39 -41.6806 40 -44.7609
41 -44.5906 42 -40.0338 43 -39.9376 44 -39.9962 45 -39.9870
46 -39.9019 47 -39.9808 48 -43.0505 49 -43.0698 50 -43.1729
51 -43.1916 52 -41.8269 53 -41.7314 54 -43.6400 55 -41.4551
56 -41.3953 57 -41.4696 58 -41.8194 59 -41.8710 60 -41.8035
61 -44.8300 62 -44.7322 63 -40.0543 64 -39.9989 65 -40.0914
66 -40.0701 67 -40.0797 68 -40.1260 69 -43.3465 70 -43.3156
71 -43.0967 72 -43.1125
E-fermi : -5.3270 XC(G=0): -1.0463 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0789 2.00000
2 -24.9216 2.00000
3 -24.5129 2.00000
4 -24.4168 2.00000
5 -24.2559 2.00000
6 -24.1973 2.00000
7 -23.7291 2.00000
8 -23.6720 2.00000
9 -20.8223 2.00000
10 -20.6642 2.00000
11 -20.5317 2.00000
12 -20.4799 2.00000
13 -19.7809 2.00000
14 -19.7129 2.00000
15 -17.3282 2.00000
16 -17.2137 2.00000
17 -16.8322 2.00000
18 -16.7318 2.00000
19 -16.4345 2.00000
20 -16.3448 2.00000
21 -13.7415 2.00000
22 -13.7282 2.00000
23 -13.4613 2.00000
24 -13.3327 2.00000
25 -13.0030 2.00000
26 -12.9572 2.00000
27 -12.5469 2.00000
28 -12.4161 2.00000
29 -12.4042 2.00000
30 -12.3216 2.00000
31 -11.8210 2.00000
32 -11.7475 2.00000
33 -11.7242 2.00000
34 -11.5929 2.00000
35 -11.5128 2.00000
36 -11.4672 2.00000
37 -10.7153 2.00000
38 -10.6222 2.00000
39 -10.3186 2.00000
40 -10.2164 2.00000
41 -10.0339 2.00000
42 -9.9778 2.00000
43 -9.8838 2.00000
44 -9.8007 2.00000
45 -9.7935 2.00000
46 -9.7690 2.00000
47 -9.7004 2.00000
48 -9.6161 2.00000
49 -9.5583 2.00000
50 -9.4970 2.00000
51 -9.3670 2.00000
52 -9.3253 2.00000
53 -9.2860 2.00000
54 -9.1716 2.00000
55 -9.1639 2.00000
56 -9.1010 2.00000
57 -8.8412 2.00000
58 -8.8006 2.00000
59 -8.7441 2.00000
60 -8.7067 2.00000
61 -8.6308 2.00000
62 -8.4794 2.00000
63 -8.3079 2.00000
64 -8.2494 2.00000
65 -8.2137 2.00000
66 -8.1388 2.00000
67 -8.0253 2.00000
68 -8.0208 2.00000
69 -7.8602 2.00000
70 -7.7856 2.00000
71 -7.7302 2.00000
72 -7.5505 2.00000
73 -7.4837 2.00000
74 -7.3965 2.00000
75 -7.3175 2.00000
76 -7.2422 2.00000
77 -7.1998 2.00000
78 -7.1179 2.00000
79 -7.0882 2.00000
80 -7.0063 2.00000
81 -6.8788 2.00000
82 -6.8427 2.00000
83 -6.7173 2.00000
84 -6.6705 2.00000
85 -6.2492 2.00000
86 -6.2422 2.00000
87 -6.0462 2.00000
88 -6.0231 2.00001
89 -5.8037 2.00384
90 -5.5533 2.06789
91 -5.5090 2.02624
92 -5.4621 1.90202
93 -0.9349 -0.00000
94 -0.7455 -0.00000
95 -0.5281 -0.00000
96 -0.4591 -0.00000
97 -0.2936 -0.00000
98 -0.2702 -0.00000
99 -0.1171 -0.00000
100 -0.0630 -0.00000
101 0.0316 0.00000
102 0.1951 0.00000
103 0.2243 0.00000
104 0.2440 0.00000
105 0.2938 0.00000
106 0.3483 0.00000
107 0.3916 0.00000
108 0.4314 0.00000
109 0.4646 0.00000
110 0.4747 0.00000
111 0.5224 0.00000
112 0.5834 0.00000
113 0.5997 0.00000
114 0.6595 0.00000
115 0.7048 0.00000
116 0.7147 0.00000
117 0.7424 0.00000
118 0.7706 0.00000
119 0.8007 0.00000
120 0.8231 0.00000
121 0.8471 0.00000
122 0.8725 0.00000
123 0.9172 0.00000
124 0.9203 0.00000
125 0.9901 0.00000
126 1.0152 0.00000
127 1.0585 0.00000
128 1.0638 0.00000
129 1.0883 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 -0.000 0.010 0.004
13.538 18.001 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 8.440
-0.000 -0.001 8.447 0.005 -0.005 -18.664 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.650 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.260 -3.077 0.019 -0.194 -0.116 0.002 -0.030 -0.018
-3.077 1.330 -0.013 0.156 0.085 -0.001 0.017 0.010
0.019 -0.013 1.592 -0.005 0.003 0.136 0.005 -0.006
-0.194 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 2997.91290 5397.45507 5866.88128 960.57107 1029.05090 -825.34828
Hartree 5089.11840 7419.46924 8091.47541 727.80879 866.56429 -786.34098
E(xc) -724.01896 -723.57560 -724.03017 0.72221 0.40685 0.00744
Local -10068.03861-14779.29592-15962.58833 -1645.93193 -1882.57476 1624.15517
n-local -63.54641 -63.55057 -66.47190 0.21203 0.47803 1.15937
augment 10.08754 9.31116 11.92741 -2.12593 -0.59518 -0.49654
Kinetic 2734.10622 2716.27450 2758.76787 -41.10477 -13.07270 -13.07779
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.6161700 -11.1493713 -11.2756729 0.1514755 0.2574298 0.0583857
in kB -2.0679071 -1.9848078 -2.0072919 0.0269656 0.0458276 0.0103938
external PRESSURE = -2.0200023 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
-----------------------------------------------------------------------------------------------
0.820E+02 -.149E+02 0.117E+03 -.807E+02 0.148E+02 -.113E+03 -.133E+01 0.190E+00 -.340E+01 -.206E-04 -.442E-04 0.464E-04
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0.212E+02 0.341E+02 0.655E+02 -.248E+02 -.395E+02 -.688E+02 0.358E+01 0.537E+01 0.329E+01 -.577E-04 0.292E-05 -.465E-04
-.883E+02 -.241E+02 0.533E+02 0.950E+02 0.247E+02 -.559E+02 -.667E+01 -.608E+00 0.265E+01 -.396E-04 0.299E-06 -.284E-04
-.773E+02 0.422E+02 -.376E+02 0.818E+02 -.474E+02 0.396E+02 -.448E+01 0.523E+01 -.197E+01 0.168E-03 -.246E-03 0.461E-04
-.664E+02 -.723E+02 0.139E+02 0.700E+02 0.778E+02 -.167E+02 -.355E+01 -.556E+01 0.280E+01 0.125E-03 0.202E-03 -.147E-03
-----------------------------------------------------------------------------------------------
-.430E+02 0.221E+02 0.930E+02 -.298E-12 0.284E-13 0.213E-12 0.430E+02 -.221E+02 -.930E+02 -.498E-02 -.142E-02 0.258E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.47766 11.19678 6.32448 0.004636 0.002689 -0.012428
10.85588 9.01770 8.52150 -0.004571 -0.007292 -0.000185
13.60768 10.88859 6.16735 -0.009146 -0.000106 -0.002490
17.78123 6.45588 4.65350 -0.004859 -0.000810 0.000140
15.85963 7.30211 6.95710 -0.006684 0.001133 -0.007529
15.47539 4.46114 4.03144 -0.004059 -0.006734 0.002328
9.90485 10.53596 7.99013 0.007997 -0.001671 -0.005910
12.13415 12.04048 6.26042 -0.016969 -0.008133 0.002767
6.74655 10.20917 8.32981 0.017716 -0.007480 -0.003816
5.07912 8.54977 10.18017 0.004534 0.012163 -0.000437
6.62783 7.23508 7.84129 -0.004023 0.008136 -0.004255
17.63719 7.12667 6.40824 0.007890 0.009803 -0.007463
17.30228 4.67407 4.38514 -0.002218 0.006282 0.000465
19.62950 9.52378 6.91363 -0.004094 0.015235 -0.016555
19.35613 11.69773 8.97550 0.131822 0.038855 0.007129
18.44542 12.21788 6.13328 -0.077549 0.010084 0.130766
10.00456 11.74161 9.11872 0.008020 0.012338 0.005433
8.31784 10.09936 7.87014 -0.021626 -0.002826 0.000824
12.18450 12.92521 7.68832 0.006045 0.006283 0.012875
12.14411 13.06386 4.94715 0.021736 0.002832 0.001351
18.49571 6.14521 7.42896 -0.002896 0.017758 0.004665
18.31716 8.62810 6.48327 -0.004475 -0.009234 0.001646
17.76263 3.90155 5.79863 0.003073 0.006800 0.002233
18.19338 3.93336 3.18720 0.009694 -0.001213 0.009798
6.15970 8.63446 8.80189 -0.000320 0.011387 -0.002510
6.66378 7.48716 6.13822 0.010814 0.001975 0.003869
3.65391 9.51686 10.07320 0.008130 0.007729 0.010976
19.16408 11.14539 7.31926 -0.009988 -0.005003 -0.037398
18.78030 11.82920 4.49226 0.050960 0.011979 -0.055613
20.94330 12.09509 9.52313 -0.061162 -0.027728 -0.004141
10.46486 10.38822 5.57356 -0.000770 0.001828 0.004294
9.72850 11.93933 5.99448 0.003819 -0.009512 0.002260
10.71746 12.38531 8.92272 -0.008708 -0.012435 -0.000208
10.75629 8.19738 7.79429 0.000173 -0.001012 0.003670
10.47643 8.65641 9.48937 0.001062 -0.000976 -0.000256
11.92712 9.23796 8.64539 -0.001050 0.001552 -0.001044
14.56097 11.44088 6.15623 0.011572 0.008808 0.001886
13.56643 10.27615 5.25356 0.002023 -0.006930 -0.010127
13.63632 10.20492 7.02883 -0.004224 0.002786 0.002213
12.93901 13.51568 7.84181 -0.009619 -0.002080 -0.003079
12.99442 13.23342 4.51202 -0.019975 -0.003264 0.004379
6.57609 11.12306 9.49980 -0.004096 -0.001385 -0.002398
5.98354 10.74176 7.16350 -0.004905 -0.000635 -0.001830
4.69333 7.11577 10.30263 -0.002041 -0.005368 0.005798
5.77120 9.03700 11.40821 0.001183 0.001554 -0.000806
8.00586 6.80137 8.21488 -0.002488 -0.001595 -0.005918
5.63388 6.16694 8.14668 0.000960 -0.001815 -0.003906
7.45834 7.96385 5.71807 -0.012892 -0.002440 0.001756
5.80942 7.69761 5.62766 -0.000853 0.007210 -0.005152
3.64862 10.46947 10.42818 0.003455 -0.006578 -0.004532
2.97444 9.39690 9.32639 -0.003591 0.001471 -0.001450
17.19848 7.09105 3.96420 0.002770 -0.000496 0.001121
18.84100 6.55802 4.35961 0.002154 0.001498 0.000012
18.45024 5.20298 7.16585 0.000387 -0.014622 -0.005245
15.28526 7.96211 6.28915 0.003474 0.002215 0.001340
15.82255 7.73015 7.97016 -0.001361 0.003765 0.005601
15.35585 6.32393 6.99179 -0.002290 0.000699 -0.003814
15.19678 3.39841 3.96180 0.004336 0.002673 0.003521
15.19692 4.94393 3.08083 -0.001031 -0.003080 0.006592
14.86273 4.91845 4.82303 0.001648 -0.004187 0.001079
17.84390 2.93489 5.76443 0.008563 -0.005122 -0.001825
17.79845 3.85432 2.30593 -0.004553 0.000913 -0.014106
20.28961 8.94901 8.12243 0.008471 -0.006992 0.010069
20.57996 9.51608 5.76255 -0.001231 -0.000596 0.002499
18.53317 12.93859 9.07269 -0.018964 0.023334 -0.000279
18.86757 10.63843 9.89776 -0.017793 -0.038937 0.024828
16.95070 12.20366 6.24896 0.049003 0.002737 -0.004777
18.95651 13.59448 6.40274 0.002781 -0.001913 -0.009095
18.28598 11.06674 4.03880 -0.054127 -0.049297 -0.037246
19.72645 11.90327 4.12631 0.021966 0.002308 -0.003426
21.58392 11.34925 9.78772 -0.012124 0.025711 -0.011033
21.45097 12.87619 9.11292 0.000458 -0.015024 0.012099
-----------------------------------------------------------------------------------
total drift: -0.000664 0.030267 0.000049
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5470227465 eV
energy without entropy= -383.5865567507 energy(sigma->0) = -383.56020075
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.504 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 1.505 0.017 2.194
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.335 1.960
8 0.672 0.959 0.317 1.947
9 0.674 0.964 0.272 1.911
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 1.914
15 0.678 0.982 0.237 1.898
16 0.679 0.979 0.239 1.897
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 4.202
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 0.962 2.238 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 2.239 0.014 3.215
30 0.963 2.234 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 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 0.155
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 0.153
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 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508448. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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): 296.151
User time (sec): 291.653
System time (sec): 4.498
Elapsed time (sec): 296.424
Maximum memory used (kb): 2885044.
Average memory used (kb): N/A
Minor page faults: 232485
Major page faults: 0
Voluntary context switches: 4319