iterations/neb0_image01_iter24_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 02:05:10
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 1.10 8 1.86 7 1.88
2 0.362 0.451 0.568- 35 1.10 34 1.10 36 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- 55 1.10 56 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 1.66 2 1.87 1 1.88
8 0.404 0.602 0.417- 20 1.67 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 0.428 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 1.72 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 1.66
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 1.67
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 0.213- 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- 48 1.02 49 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 1.73 16 1.75 15 1.76
29 0.626 0.591 0.299- 70 1.01 69 1.02 16 1.72
30 0.698 0.605 0.635- 71 1.02 72 1.02 15 1.72
31 0.349 0.519 0.372- 1 1.10
32 0.324 0.597 0.400- 1 1.10
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 0.609 0.553 0.269- 29 1.02
70 0.658 0.595 0.275- 29 1.01
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)
0.349262360 0.559840240 0.421602530
0.361855450 0.450869670 0.568101330
0.453581600 0.544427420 0.411144740
0.592702590 0.322795680 0.310234140
0.528646230 0.365111230 0.463789230
0.515842440 0.223045980 0.268773430
0.330173140 0.526792590 0.532660590
0.404461100 0.602009020 0.417372190
0.224903970 0.510449290 0.555304670
0.169309710 0.427504170 0.678683150
0.220922260 0.361767840 0.522749280
0.587910460 0.356351610 0.427203890
0.576742740 0.233712710 0.292343630
0.654314540 0.476215260 0.460879760
0.645303760 0.584934600 0.598385740
0.614785920 0.610911150 0.409073980
0.333493700 0.587097060 0.607930000
0.277243620 0.504962670 0.524673890
0.406156100 0.646264120 0.512595590
0.404827720 0.653208640 0.329825590
0.616516970 0.307292560 0.495271620
0.610567660 0.431394050 0.432223070
0.592093700 0.195092260 0.386580720
0.606455800 0.196666260 0.212504550
0.205319870 0.431741130 0.586787670
0.222137090 0.374370950 0.409221780
0.121811290 0.475858860 0.671575290
0.638797360 0.557273080 0.487879870
0.626070470 0.591451110 0.299383050
0.698046650 0.604713290 0.634890410
0.348827870 0.519405180 0.371574650
0.324281610 0.596945060 0.399636090
0.357237730 0.619236020 0.594842100
0.358544580 0.409860470 0.519630030
0.349218000 0.432813220 0.632629660
0.397565740 0.461899340 0.576354960
0.485374620 0.572055460 0.410423390
0.452221010 0.513792610 0.350216390
0.454538060 0.510255610 0.468588720
0.431284890 0.675779370 0.522773920
0.433121120 0.661660720 0.300807740
0.219196510 0.556147330 0.633315660
0.199441200 0.537085730 0.477556420
0.156443770 0.355782620 0.686862190
0.192378870 0.451857130 0.760546030
0.266861560 0.340061780 0.547639440
0.187795880 0.308338030 0.543099520
0.248598330 0.398190450 0.381199940
0.193644300 0.384898050 0.375157290
0.121625980 0.523463830 0.695196980
0.099146320 0.469849580 0.621764230
0.573285700 0.354555910 0.264280650
0.628035920 0.327905020 0.290639230
0.615008950 0.260128280 0.477709010
0.509511440 0.398115870 0.419279740
0.527414840 0.386514740 0.531349580
0.511857770 0.316203890 0.466102180
0.506566910 0.169920520 0.264133250
0.506559100 0.247190050 0.205407410
0.495424890 0.245912730 0.321546750
0.594813290 0.146740970 0.384285580
0.593277500 0.192722430 0.153695270
0.676329870 0.447442840 0.541508110
0.685998580 0.475804530 0.384164250
0.617757790 0.646961920 0.604836400
0.628902510 0.531852800 0.659902750
0.565069750 0.610194510 0.416598280
0.631883950 0.679711480 0.426828410
0.609468390 0.553277660 0.269186320
0.657548380 0.595166910 0.275113360
0.719464250 0.567490590 0.652504030
0.715047910 0.643810480 0.607554970
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)
0.34926236 0.55984024 0.42160253
0.36185545 0.45086967 0.56810133
0.45358160 0.54442742 0.41114474
0.59270259 0.32279568 0.31023414
0.52864623 0.36511123 0.46378923
0.51584244 0.22304598 0.26877343
0.33017314 0.52679259 0.53266059
0.40446110 0.60200902 0.41737219
0.22490397 0.51044929 0.55530467
0.16930971 0.42750417 0.67868315
0.22092226 0.36176784 0.52274928
0.58791046 0.35635161 0.42720389
0.57674274 0.23371271 0.29234363
0.65431454 0.47621526 0.46087976
0.64530376 0.58493460 0.59838574
0.61478592 0.61091115 0.40907398
0.33349370 0.58709706 0.60793000
0.27724362 0.50496267 0.52467389
0.40615610 0.64626412 0.51259559
0.40482772 0.65320864 0.32982559
0.61651697 0.30729256 0.49527162
0.61056766 0.43139405 0.43222307
0.59209370 0.19509226 0.38658072
0.60645580 0.19666626 0.21250455
0.20531987 0.43174113 0.58678767
0.22213709 0.37437095 0.40922178
0.12181129 0.47585886 0.67157529
0.63879736 0.55727308 0.48787987
0.62607047 0.59145111 0.29938305
0.69804665 0.60471329 0.63489041
0.34882787 0.51940518 0.37157465
0.32428161 0.59694506 0.39963609
0.35723773 0.61923602 0.59484210
0.35854458 0.40986047 0.51963003
0.34921800 0.43281322 0.63262966
0.39756574 0.46189934 0.57635496
0.48537462 0.57205546 0.41042339
0.45222101 0.51379261 0.35021639
0.45453806 0.51025561 0.46858872
0.43128489 0.67577937 0.52277392
0.43312112 0.66166072 0.30080774
0.21919651 0.55614733 0.63331566
0.19944120 0.53708573 0.47755642
0.15644377 0.35578262 0.68686219
0.19237887 0.45185713 0.76054603
0.26686156 0.34006178 0.54763944
0.18779588 0.30833803 0.54309952
0.24859833 0.39819045 0.38119994
0.19364430 0.38489805 0.37515729
0.12162598 0.52346383 0.69519698
0.09914632 0.46984958 0.62176423
0.57328570 0.35455591 0.26428065
0.62803592 0.32790502 0.29063923
0.61500895 0.26012828 0.47770901
0.50951144 0.39811587 0.41927974
0.52741484 0.38651474 0.53134958
0.51185777 0.31620389 0.46610218
0.50656691 0.16992052 0.26413325
0.50655910 0.24719005 0.20540741
0.49542489 0.24591273 0.32154675
0.59481329 0.14674097 0.38428558
0.59327750 0.19272243 0.15369527
0.67632987 0.44744284 0.54150811
0.68599858 0.47580453 0.38416425
0.61775779 0.64696192 0.60483640
0.62890251 0.53185280 0.65990275
0.56506975 0.61019451 0.41659828
0.63188395 0.67971148 0.42682841
0.60946839 0.55327766 0.26918632
0.65754838 0.59516691 0.27511336
0.71946425 0.56749059 0.65250403
0.71504791 0.64381048 0.60755497
position of ions in cartesian coordinates (Angst):
10.47787080 11.19680480 6.32403795
10.85566350 9.01739340 8.52151995
13.60744800 10.88854840 6.16717110
17.78107770 6.45591360 4.65351210
15.85938690 7.30222460 6.95683845
15.47527320 4.46091960 4.03160145
9.90519420 10.53585180 7.98990885
12.13383300 12.04018040 6.26058285
6.74711910 10.20898580 8.32957005
5.07929130 8.55008340 10.18024725
6.62766780 7.23535680 7.84123920
17.63731380 7.12703220 6.40805835
17.30228220 4.67425420 4.38515445
19.62943620 9.52430520 6.91319640
19.35911280 11.69869200 8.97578610
18.44357760 12.21822300 6.13610970
10.00481100 11.74194120 9.11895000
8.31730860 10.09925340 7.87010835
12.18468300 12.92528240 7.68893385
12.14483160 13.06417280 4.94738385
18.49550910 6.14585120 7.42907430
18.31702980 8.62788100 6.48334605
17.76281100 3.90184520 5.79871080
18.19367400 3.93332520 3.18756825
6.15959610 8.63482260 8.80181505
6.66411270 7.48741900 6.13832670
3.65433870 9.51717720 10.07362935
19.16392080 11.14546160 7.31819805
18.78211410 11.82902220 4.49074575
20.94139950 12.09426580 9.52335615
10.46483610 10.38810360 5.57361975
9.72844830 11.93890120 5.99454135
10.71713190 12.38472040 8.92263150
10.75633740 8.19720940 7.79445045
10.47654000 8.65626440 9.48944490
11.92697220 9.23798680 8.64532440
14.56123860 11.44110920 6.15635085
13.56663030 10.27585220 5.25324585
13.63614180 10.20511220 7.02883080
12.93854670 13.51558740 7.84160880
12.99363360 13.23321440 4.51211610
6.57589530 11.12294660 9.49973490
5.98323600 10.74171460 7.16334630
4.69331310 7.11565240 10.30293285
5.77136610 9.03714260 11.40819045
8.00584680 6.80123560 8.21459160
5.63387640 6.16676060 8.14649280
7.45794990 7.96380900 5.71799910
5.80932900 7.69796100 5.62735935
3.64877940 10.46927660 10.42795470
2.97438960 9.39699160 9.32646345
17.19857100 7.09111820 3.96420975
18.84107760 6.55810040 4.35958845
18.45026850 5.20256560 7.16563515
15.28534320 7.96231740 6.28919610
15.82244520 7.73029480 7.97024370
15.35573310 6.32407780 6.99153270
15.19700730 3.39841040 3.96199875
15.19677300 4.94380100 3.08111115
14.86274670 4.91825460 4.82320125
17.84439870 2.93481940 5.76428370
17.79832500 3.85444860 2.30542905
20.28989610 8.94885680 8.12262165
20.57995740 9.51609060 5.76246375
18.53273370 12.93923840 9.07254600
18.86707530 10.63705600 9.89854125
16.95209250 12.20389020 6.24897420
18.95651850 13.59422960 6.40242615
18.28405170 11.06555320 4.03779480
19.72645140 11.90333820 4.12670040
21.58392750 11.34981180 9.78756045
21.45143730 12.87620960 9.11332455
--------------------------------------------------------------------------------------------------------
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 4252 (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) : 0.1616725E+04 (-0.4227524E+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 = 14262.22738880
-Hartree energ DENC = -19780.83105751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60531338
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02226541
eigenvalues EBANDS = -934.10402450
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1616.72530695 eV
energy without entropy = 1616.74757236 energy(sigma->0) = 1616.73272875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320550E+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 = 14262.22738880
-Hartree energ DENC = -19780.83105751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60531338
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05093380
eigenvalues EBANDS = -2254.72710537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.17542530 eV
energy without entropy = 296.12449149 energy(sigma->0) = 296.15844736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6542503E+03 (-0.6506928E+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 = 14262.22738880
-Hartree energ DENC = -19780.83105751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60531338
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01576046
eigenvalues EBANDS = -2908.94222657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.07486925 eV
energy without entropy = -358.09062971 energy(sigma->0) = -358.08012274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7544583E+02 (-0.7514254E+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 = 14262.22738880
-Hartree energ DENC = -19780.83105751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60531338
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03038492
eigenvalues EBANDS = -2984.40268575
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.52070397 eV
energy without entropy = -433.55108889 energy(sigma->0) = -433.53083227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1711178E+01 (-0.1708306E+01)
number of electron 183.9999975 magnetization
augmentation part 8.2950073 magnetization
Broyden mixing:
rms(total) = 0.42656E+01 rms(broyden)= 0.42631E+01
rms(prec ) = 0.44260E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.22738880
-Hartree energ DENC = -19780.83105751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60531338
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03060282
eigenvalues EBANDS = -2986.11408172
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.23188203 eV
energy without entropy = -435.26248485 energy(sigma->0) = -435.24208297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4608443E+02 (-0.1504656E+02)
number of electron 183.9999972 magnetization
augmentation part 6.3967258 magnetization
Broyden mixing:
rms(total) = 0.20828E+01 rms(broyden)= 0.20820E+01
rms(prec ) = 0.21208E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1490
1.1490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.22738880
-Hartree energ DENC = -20207.86615655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95527120
PAW double counting = 10126.35821341 -9980.87624625
entropy T*S EENTRO = 0.04467284
eigenvalues EBANDS = -2533.23229731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.14744827 eV
energy without entropy = -389.19212111 energy(sigma->0) = -389.16233922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3525867E+01 (-0.1244216E+01)
number of electron 183.9999972 magnetization
augmentation part 6.1029839 magnetization
Broyden mixing:
rms(total) = 0.10426E+01 rms(broyden)= 0.10423E+01
rms(prec ) = 0.10679E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
1.2874 1.2874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.22738880
-Hartree energ DENC = -20348.17686606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.17584490
PAW double counting = 15029.29526977 -14884.53226021
entropy T*S EENTRO = 0.04722258
eigenvalues EBANDS = -2396.89988688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62158149 eV
energy without entropy = -385.66880407 energy(sigma->0) = -385.63732235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1444707E+01 (-0.2765660E+00)
number of electron 183.9999973 magnetization
augmentation part 6.1982199 magnetization
Broyden mixing:
rms(total) = 0.43424E+00 rms(broyden)= 0.43415E+00
rms(prec ) = 0.45310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4599
2.2414 1.0691 1.0691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.22738880
-Hartree energ DENC = -20418.91805704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.18319656
PAW double counting = 17249.55749157 -17105.00532831
entropy T*S EENTRO = 0.02716169
eigenvalues EBANDS = -2328.49043368
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.17687481 eV
energy without entropy = -384.20403650 energy(sigma->0) = -384.18592871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5653898E+00 (-0.9026755E-01)
number of electron 183.9999972 magnetization
augmentation part 6.1707269 magnetization
Broyden mixing:
rms(total) = 0.11661E+00 rms(broyden)= 0.11641E+00
rms(prec ) = 0.13700E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3356
2.3011 1.1085 0.9665 0.9665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.22738880
-Hartree energ DENC = -20498.01173066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.29657480
PAW double counting = 18893.53143955 -18749.27386658
entropy T*S EENTRO = 0.02751355
eigenvalues EBANDS = -2252.65051002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61148497 eV
energy without entropy = -383.63899852 energy(sigma->0) = -383.62065615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.6838314E-01 (-0.3030956E-01)
number of electron 183.9999973 magnetization
augmentation part 6.1601670 magnetization
Broyden mixing:
rms(total) = 0.88668E-01 rms(broyden)= 0.88426E-01
rms(prec ) = 0.10471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2405
2.2539 1.3402 1.0214 1.0214 0.5653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.22738880
-Hartree energ DENC = -20517.10314115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.89961040
PAW double counting = 19007.51524348 -18863.23224249
entropy T*S EENTRO = 0.04210948
eigenvalues EBANDS = -2234.13377595
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54310183 eV
energy without entropy = -383.58521131 energy(sigma->0) = -383.55713832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.3019790E-01 (-0.4437245E-02)
number of electron 183.9999973 magnetization
augmentation part 6.1560615 magnetization
Broyden mixing:
rms(total) = 0.56647E-01 rms(broyden)= 0.56585E-01
rms(prec ) = 0.71966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3017
2.1087 1.8490 1.1742 1.1742 0.9456 0.5584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.22738880
-Hartree energ DENC = -20528.85515495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13353797
PAW double counting = 18998.10539044 -18853.77436978
entropy T*S EENTRO = 0.04610974
eigenvalues EBANDS = -2222.63751174
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51290392 eV
energy without entropy = -383.55901367 energy(sigma->0) = -383.52827384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2150554E-01 (-0.3523767E-02)
number of electron 183.9999973 magnetization
augmentation part 6.1561307 magnetization
Broyden mixing:
rms(total) = 0.38371E-01 rms(broyden)= 0.38319E-01
rms(prec ) = 0.51341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3096
2.2625 2.2625 1.1889 1.1889 1.0153 0.7484 0.5008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.22738880
-Hartree energ DENC = -20548.62279411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50810224
PAW double counting = 18988.40181778 -18843.99981481
entropy T*S EENTRO = 0.04871309
eigenvalues EBANDS = -2203.29651697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49139838 eV
energy without entropy = -383.54011147 energy(sigma->0) = -383.50763608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.5427762E-02 (-0.1723706E-02)
number of electron 183.9999972 magnetization
augmentation part 6.1529165 magnetization
Broyden mixing:
rms(total) = 0.40563E-01 rms(broyden)= 0.40409E-01
rms(prec ) = 0.49899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
2.5816 2.5816 1.1164 1.1164 0.8683 0.7932 0.7932 0.4471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.22738880
-Hartree energ DENC = -20561.24931290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73564732
PAW double counting = 18982.79275789 -18838.36341597
entropy T*S EENTRO = 0.05107139
eigenvalues EBANDS = -2190.92181275
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48597062 eV
energy without entropy = -383.53704201 energy(sigma->0) = -383.50299442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.2896058E-02 (-0.5137198E-02)
number of electron 183.9999973 magnetization
augmentation part 6.1526391 magnetization
Broyden mixing:
rms(total) = 0.51371E-01 rms(broyden)= 0.51114E-01
rms(prec ) = 0.60091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
2.7006 2.7006 1.1366 1.1366 0.9907 0.9385 0.9385 0.5080 0.2738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.22738880
-Hartree energ DENC = -20570.06471313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85165381
PAW double counting = 18955.90392748 -18811.44867032
entropy T*S EENTRO = 0.05359490
eigenvalues EBANDS = -2182.25375382
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48886668 eV
energy without entropy = -383.54246158 energy(sigma->0) = -383.50673165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2010758E-02 (-0.3234701E-02)
number of electron 183.9999973 magnetization
augmentation part 6.1509907 magnetization
Broyden mixing:
rms(total) = 0.39891E-01 rms(broyden)= 0.39785E-01
rms(prec ) = 0.47061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2185
2.9586 2.6081 1.1452 1.1452 1.0188 1.0188 0.7762 0.7762 0.4480 0.2906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.22738880
-Hartree energ DENC = -20576.82944255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94256881
PAW double counting = 18947.85418426 -18803.39166701
entropy T*S EENTRO = 0.05453621
eigenvalues EBANDS = -2175.59015157
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49087744 eV
energy without entropy = -383.54541365 energy(sigma->0) = -383.50905618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.3463933E-02 (-0.1412419E-02)
number of electron 183.9999973 magnetization
augmentation part 6.1492007 magnetization
Broyden mixing:
rms(total) = 0.21739E-01 rms(broyden)= 0.21472E-01
rms(prec ) = 0.26554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
3.0629 2.5963 1.2606 1.2606 0.9999 0.9999 0.8353 0.8353 0.5808 0.3486
0.2918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.22738880
-Hartree energ DENC = -20581.02668123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99325941
PAW double counting = 18943.47878620 -18799.01432000
entropy T*S EENTRO = 0.05081522
eigenvalues EBANDS = -2171.44529537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49434137 eV
energy without entropy = -383.54515659 energy(sigma->0) = -383.51127978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.6803058E-02 (-0.3038040E-03)
number of electron 183.9999973 magnetization
augmentation part 6.1495067 magnetization
Broyden mixing:
rms(total) = 0.11232E-01 rms(broyden)= 0.11222E-01
rms(prec ) = 0.16143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2247
3.6398 2.4873 1.3596 1.3596 0.9032 0.9032 1.0695 1.0695 0.6156 0.6156
0.3789 0.2948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.22738880
-Hartree energ DENC = -20584.68105923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02071249
PAW double counting = 18938.12859418 -18793.66200692
entropy T*S EENTRO = 0.05153627
eigenvalues EBANDS = -2167.82801561
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50114443 eV
energy without entropy = -383.55268070 energy(sigma->0) = -383.51832318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1015571E-01 (-0.4077673E-03)
number of electron 183.9999973 magnetization
augmentation part 6.1492351 magnetization
Broyden mixing:
rms(total) = 0.86294E-02 rms(broyden)= 0.85956E-02
rms(prec ) = 0.11704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2573
4.0815 2.4602 1.7182 1.4493 0.9969 0.9969 0.9377 0.9377 0.8110 0.8110
0.4890 0.3559 0.2995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.22738880
-Hartree energ DENC = -20591.34763767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07793928
PAW double counting = 18930.31454541 -18785.84350257
entropy T*S EENTRO = 0.05142082
eigenvalues EBANDS = -2161.23315981
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51130014 eV
energy without entropy = -383.56272096 energy(sigma->0) = -383.52844042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8372612E-02 (-0.1563001E-03)
number of electron 183.9999973 magnetization
augmentation part 6.1492024 magnetization
Broyden mixing:
rms(total) = 0.60748E-02 rms(broyden)= 0.60666E-02
rms(prec ) = 0.82973E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3199
4.7247 2.4835 2.0252 1.5626 1.1643 1.1643 0.9222 0.9222 0.9301 0.7158
0.7158 0.4888 0.3604 0.2983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.22738880
-Hartree energ DENC = -20595.25314261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09882156
PAW double counting = 18927.27930462 -18782.80673389
entropy T*S EENTRO = 0.05134307
eigenvalues EBANDS = -2157.35835991
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51967275 eV
energy without entropy = -383.57101583 energy(sigma->0) = -383.53678711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8242891E-02 (-0.6949734E-04)
number of electron 183.9999973 magnetization
augmentation part 6.1494404 magnetization
Broyden mixing:
rms(total) = 0.92997E-02 rms(broyden)= 0.92649E-02
rms(prec ) = 0.10788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4536
6.0364 2.7671 2.4829 1.4990 1.4990 1.1444 1.0279 1.0279 0.8737 0.8737
0.7068 0.7068 0.4955 0.3648 0.2979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.22738880
-Hartree energ DENC = -20598.18505172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10431214
PAW double counting = 18925.96052621 -18781.48649604
entropy T*S EENTRO = 0.05203370
eigenvalues EBANDS = -2154.44233433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52791565 eV
energy without entropy = -383.57994934 energy(sigma->0) = -383.54526021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7710899E-02 (-0.8783387E-04)
number of electron 183.9999973 magnetization
augmentation part 6.1490670 magnetization
Broyden mixing:
rms(total) = 0.43152E-02 rms(broyden)= 0.42545E-02
rms(prec ) = 0.51728E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4527
6.3729 2.9925 2.4588 1.5591 1.5591 1.0721 1.0721 1.0274 0.9143 0.9143
0.7784 0.7784 0.5711 0.5087 0.3658 0.2978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.22738880
-Hartree energ DENC = -20600.57244679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10727841
PAW double counting = 18928.90554911 -18784.43170573
entropy T*S EENTRO = 0.05124143
eigenvalues EBANDS = -2152.06463737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53562654 eV
energy without entropy = -383.58686797 energy(sigma->0) = -383.55270702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2946385E-02 (-0.1647403E-04)
number of electron 183.9999973 magnetization
augmentation part 6.1489216 magnetization
Broyden mixing:
rms(total) = 0.27477E-02 rms(broyden)= 0.27461E-02
rms(prec ) = 0.32805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4745
6.7832 3.1332 2.4083 1.6057 1.6057 1.1629 1.1629 1.2081 0.8687 0.8687
0.9131 0.9131 0.6311 0.6311 0.5082 0.3655 0.2978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.22738880
-Hartree energ DENC = -20600.90523220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10407600
PAW double counting = 18930.81084656 -18786.33703977
entropy T*S EENTRO = 0.05143422
eigenvalues EBANDS = -2151.73175213
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53857293 eV
energy without entropy = -383.59000715 energy(sigma->0) = -383.55571767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2493784E-02 (-0.1408628E-04)
number of electron 183.9999973 magnetization
augmentation part 6.1489251 magnetization
Broyden mixing:
rms(total) = 0.15966E-02 rms(broyden)= 0.15912E-02
rms(prec ) = 0.19306E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5251
7.2797 3.5331 2.2322 2.2322 1.4236 1.4236 1.0542 1.0542 1.0691 1.0691
0.8334 0.8334 0.8930 0.6769 0.6769 0.5036 0.3655 0.2978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.22738880
-Hartree energ DENC = -20601.16131162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09963222
PAW double counting = 18931.60311641 -18787.12863110
entropy T*S EENTRO = 0.05156200
eigenvalues EBANDS = -2151.47452901
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54106671 eV
energy without entropy = -383.59262871 energy(sigma->0) = -383.55825405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2076536E-02 (-0.9866760E-05)
number of electron 183.9999973 magnetization
augmentation part 6.1489603 magnetization
Broyden mixing:
rms(total) = 0.21070E-02 rms(broyden)= 0.20976E-02
rms(prec ) = 0.24476E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5726
7.7446 3.8688 2.4589 2.4589 1.5061 1.5061 1.0945 1.0945 1.0840 1.0840
0.8545 0.8545 0.8487 0.8217 0.8217 0.6084 0.5054 0.3656 0.2978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.22738880
-Hartree energ DENC = -20601.30128321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09457684
PAW double counting = 18932.61329391 -18788.13851682
entropy T*S EENTRO = 0.05167064
eigenvalues EBANDS = -2151.33197900
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54314325 eV
energy without entropy = -383.59481389 energy(sigma->0) = -383.56036680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.9292728E-03 (-0.4869899E-05)
number of electron 183.9999973 magnetization
augmentation part 6.1489380 magnetization
Broyden mixing:
rms(total) = 0.53636E-03 rms(broyden)= 0.52441E-03
rms(prec ) = 0.66634E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6166
8.1013 4.4773 2.5380 2.5380 1.6694 1.5309 1.0693 1.0693 1.0966 1.0672
1.0672 0.8652 0.8652 0.9253 0.9253 0.7490 0.6095 0.5054 0.3656 0.2978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.22738880
-Hartree energ DENC = -20601.39516396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09299563
PAW double counting = 18932.54305276 -18788.06812402
entropy T*S EENTRO = 0.05151304
eigenvalues EBANDS = -2151.23744035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54407252 eV
energy without entropy = -383.59558556 energy(sigma->0) = -383.56124353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.5269473E-03 (-0.1892602E-05)
number of electron 183.9999973 magnetization
augmentation part 6.1489013 magnetization
Broyden mixing:
rms(total) = 0.28872E-03 rms(broyden)= 0.28795E-03
rms(prec ) = 0.37865E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6441
8.3981 4.8721 2.6175 2.6175 1.6830 1.6830 1.1675 1.1675 1.1072 1.1072
1.0824 0.9958 0.9958 0.8474 0.8474 0.7796 0.7796 0.6083 0.5054 0.3656
0.2978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.22738880
-Hartree energ DENC = -20601.42589358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09238968
PAW double counting = 18932.53030579 -18788.05559215
entropy T*S EENTRO = 0.05152876
eigenvalues EBANDS = -2151.20643237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54459947 eV
energy without entropy = -383.59612823 energy(sigma->0) = -383.56177572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2039673E-03 (-0.7943014E-06)
number of electron 183.9999973 magnetization
augmentation part 6.1488907 magnetization
Broyden mixing:
rms(total) = 0.24881E-03 rms(broyden)= 0.24812E-03
rms(prec ) = 0.30784E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6740
8.4682 5.2740 2.6603 2.6603 1.9724 1.9724 1.3178 1.1064 1.1064 1.1124
1.1124 1.0711 1.0711 0.8498 0.8498 0.8414 0.8414 0.7632 0.6084 0.5054
0.3656 0.2978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.22738880
-Hartree energ DENC = -20601.43614594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09224536
PAW double counting = 18932.37614830 -18787.90143283
entropy T*S EENTRO = 0.05153394
eigenvalues EBANDS = -2151.19624665
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54480344 eV
energy without entropy = -383.59633737 energy(sigma->0) = -383.56198142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1347092E-03 (-0.4345337E-06)
number of electron 183.9999973 magnetization
augmentation part 6.1488856 magnetization
Broyden mixing:
rms(total) = 0.16991E-03 rms(broyden)= 0.16947E-03
rms(prec ) = 0.20892E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7058
8.7306 5.5925 3.1750 2.4399 2.1131 2.1131 1.1692 1.1692 1.2739 1.2739
1.0899 1.0899 0.9953 0.9953 0.8534 0.8534 0.9595 0.7842 0.7842 0.6081
0.5054 0.3656 0.2978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.22738880
-Hartree energ DENC = -20601.43640020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09215899
PAW double counting = 18932.17628520 -18787.70163636
entropy T*S EENTRO = 0.05154093
eigenvalues EBANDS = -2151.19598110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54493815 eV
energy without entropy = -383.59647907 energy(sigma->0) = -383.56211845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6811071E-04 (-0.2959401E-06)
number of electron 183.9999973 magnetization
augmentation part 6.1488902 magnetization
Broyden mixing:
rms(total) = 0.87519E-04 rms(broyden)= 0.87261E-04
rms(prec ) = 0.11237E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7266
8.7565 5.8737 3.4090 2.3947 2.3947 1.8403 1.8403 1.1346 1.1346 1.1771
1.1771 1.1599 1.1599 1.0035 1.0035 0.8524 0.8524 0.8577 0.8577 0.7823
0.6080 0.5054 0.3656 0.2978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.22738880
-Hartree energ DENC = -20601.44303221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09213774
PAW double counting = 18931.97605684 -18787.50140879
entropy T*S EENTRO = 0.05152990
eigenvalues EBANDS = -2151.18938414
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54500626 eV
energy without entropy = -383.59653616 energy(sigma->0) = -383.56218289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.3194793E-04 (-0.1410923E-06)
number of electron 183.9999973 magnetization
augmentation part 6.1488945 magnetization
Broyden mixing:
rms(total) = 0.82768E-04 rms(broyden)= 0.82685E-04
rms(prec ) = 0.95283E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7510
8.8855 6.1446 3.9447 2.5612 2.2101 2.2101 1.5411 1.1793 1.1793 1.3586
1.3586 1.1001 1.1001 1.0596 0.9848 0.9848 0.8527 0.8527 0.9088 0.7902
0.7902 0.6080 0.5054 0.3656 0.2978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.22738880
-Hartree energ DENC = -20601.44270281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09207705
PAW double counting = 18931.98564567 -18787.51098275
entropy T*S EENTRO = 0.05153135
eigenvalues EBANDS = -2151.18970112
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54503820 eV
energy without entropy = -383.59656955 energy(sigma->0) = -383.56221532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1324973E-04 (-0.6951831E-07)
number of electron 183.9999973 magnetization
augmentation part 6.1488929 magnetization
Broyden mixing:
rms(total) = 0.87379E-04 rms(broyden)= 0.87224E-04
rms(prec ) = 0.99609E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7738
8.9112 6.3018 4.2132 2.4987 2.4987 2.0114 2.0114 1.4024 1.4024 1.1720
1.1720 1.3467 1.1283 1.1283 1.0331 1.0331 0.8507 0.8507 0.8886 0.8886
0.7995 0.7995 0.6080 0.5054 0.3656 0.2978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.22738880
-Hartree energ DENC = -20601.44463275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09211856
PAW double counting = 18931.98179611 -18787.50712573
entropy T*S EENTRO = 0.05153742
eigenvalues EBANDS = -2151.18783946
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54505145 eV
energy without entropy = -383.59658887 energy(sigma->0) = -383.56223059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.8009985E-05 (-0.3841238E-07)
number of electron 183.9999973 magnetization
augmentation part 6.1488929 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14262.22738880
-Hartree energ DENC = -20601.44607403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09218241
PAW double counting = 18932.00802843 -18787.53336422
entropy T*S EENTRO = 0.05153409
eigenvalues EBANDS = -2151.18646054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54505946 eV
energy without entropy = -383.59659355 energy(sigma->0) = -383.56223749
--------------------------------------------------------------------------------------------------------
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 -57.6128 2 -57.5374 3 -57.9012 4 -57.6675 5 -57.6008
6 -58.0156 7 -93.1883 8 -93.4739 9 -93.3222 10 -93.0488
11 -93.0039 12 -93.2041 13 -93.5752 14 -93.2200 15 -93.0196
16 -93.0205 17 -79.4833 18 -79.9410 19 -80.4001 20 -80.1587
21 -79.5282 22 -79.8603 23 -80.4932 24 -80.2695 25 -72.2242
26 -72.4041 27 -72.5464 28 -72.0609 29 -72.3638 30 -72.5250
31 -41.7160 32 -41.6363 33 -43.5456 34 -41.3492 35 -41.2959
36 -41.3772 37 -41.6868 38 -41.7102 39 -41.6654 40 -44.7616
41 -44.5936 42 -40.0768 43 -39.9790 44 -40.0480 45 -40.0430
46 -39.9531 47 -40.0350 48 -43.1142 49 -43.1221 50 -43.2406
51 -43.2460 52 -41.7924 53 -41.6953 54 -43.5959 55 -41.4272
56 -41.3632 57 -41.4416 58 -41.8014 59 -41.8508 60 -41.7835
61 -44.8013 62 -44.6974 63 -40.0072 64 -39.9371 65 -40.0763
66 -40.0297 67 -40.0168 68 -40.0076 69 -43.1024 70 -43.1245
71 -43.2056 72 -43.2027
E-fermi : -5.3940 XC(G=0): -1.0456 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0518 2.00000
2 -24.9169 2.00000
3 -24.4838 2.00000
4 -24.4138 2.00000
5 -24.2249 2.00000
6 -24.2122 2.00000
7 -23.6986 2.00000
8 -23.6835 2.00000
9 -20.7291 2.00000
10 -20.7027 2.00000
11 -20.5431 2.00000
12 -20.5280 2.00000
13 -19.7793 2.00000
14 -19.7153 2.00000
15 -17.3012 2.00000
16 -17.2130 2.00000
17 -16.8046 2.00000
18 -16.7322 2.00000
19 -16.4040 2.00000
20 -16.3561 2.00000
21 -13.7556 2.00000
22 -13.7006 2.00000
23 -13.4218 2.00000
24 -13.3427 2.00000
25 -13.0166 2.00000
26 -12.9301 2.00000
27 -12.5192 2.00000
28 -12.4166 2.00000
29 -12.3740 2.00000
30 -12.3613 2.00000
31 -11.7843 2.00000
32 -11.7703 2.00000
33 -11.6495 2.00000
34 -11.6035 2.00000
35 -11.5249 2.00000
36 -11.5097 2.00000
37 -10.6647 2.00000
38 -10.6545 2.00000
39 -10.2840 2.00000
40 -10.2187 2.00000
41 -10.0033 2.00000
42 -9.9756 2.00000
43 -9.8610 2.00000
44 -9.8444 2.00000
45 -9.7790 2.00000
46 -9.7697 2.00000
47 -9.6776 2.00000
48 -9.6159 2.00000
49 -9.4970 2.00000
50 -9.4631 2.00000
51 -9.3865 2.00000
52 -9.3385 2.00000
53 -9.2488 2.00000
54 -9.1992 2.00000
55 -9.1321 2.00000
56 -9.1141 2.00000
57 -8.8364 2.00000
58 -8.8183 2.00000
59 -8.7479 2.00000
60 -8.6575 2.00000
61 -8.6010 2.00000
62 -8.5159 2.00000
63 -8.2901 2.00000
64 -8.2463 2.00000
65 -8.1731 2.00000
66 -8.1628 2.00000
67 -8.0234 2.00000
68 -7.9847 2.00000
69 -7.8358 2.00000
70 -7.7864 2.00000
71 -7.6666 2.00000
72 -7.5949 2.00000
73 -7.4502 2.00000
74 -7.3665 2.00000
75 -7.2930 2.00000
76 -7.2837 2.00000
77 -7.2187 2.00000
78 -7.0822 2.00000
79 -7.0700 2.00000
80 -7.0433 2.00000
81 -6.8825 2.00000
82 -6.8106 2.00000
83 -6.7349 2.00000
84 -6.6341 2.00000
85 -6.3006 2.00000
86 -6.2114 2.00000
87 -6.0420 2.00005
88 -6.0096 2.00012
89 -5.6163 2.06634
90 -5.6149 2.06572
91 -5.5542 1.98074
92 -5.5252 1.88704
93 -0.9107 -0.00000
94 -0.7281 -0.00000
95 -0.4967 -0.00000
96 -0.4742 -0.00000
97 -0.3077 -0.00000
98 -0.2713 -0.00000
99 -0.0986 -0.00000
100 -0.0574 0.00000
101 0.0554 0.00000
102 0.1954 0.00000
103 0.2343 0.00000
104 0.2584 0.00000
105 0.3017 0.00000
106 0.3529 0.00000
107 0.3973 0.00000
108 0.4208 0.00000
109 0.4767 0.00000
110 0.4929 0.00000
111 0.5185 0.00000
112 0.5861 0.00000
113 0.5945 0.00000
114 0.6734 0.00000
115 0.7030 0.00000
116 0.7110 0.00000
117 0.7336 0.00000
118 0.7808 0.00000
119 0.7994 0.00000
120 0.8188 0.00000
121 0.8609 0.00000
122 0.8751 0.00000
123 0.9190 0.00000
124 0.9244 0.00000
125 0.9991 0.00000
126 1.0265 0.00000
127 1.0588 0.00000
128 1.0684 0.00000
129 1.0754 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
10.182 13.539 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.539 18.003 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.448 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.441 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.441
-0.000 -0.001 8.448 0.005 -0.005 -18.667 -0.009 0.010
0.010 0.014 0.005 8.441 0.002 -0.009 -18.653 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.654
total augmentation occupancy for first ion, spin component: 1
7.264 -3.079 0.019 -0.194 -0.116 0.002 -0.030 -0.018
-3.079 1.331 -0.013 0.155 0.085 -0.001 0.017 0.010
0.019 -0.013 1.593 -0.005 0.003 0.136 0.005 -0.006
-0.194 0.155 -0.005 1.599 -0.006 0.005 0.128 0.002
-0.116 0.085 0.003 -0.006 1.593 -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 2999.45616 5397.22561 5865.53314 960.71798 1028.87233 -825.36991
Hartree 5086.61320 7421.77994 8093.04799 727.51914 865.49290 -787.00227
E(xc) -724.01253 -723.56365 -724.02039 0.72004 0.39816 0.00917
Local -10066.45260-14781.76853-15963.04326 -1645.61896 -1881.03157 1624.84147
n-local -63.45386 -63.60840 -66.50179 0.25110 0.68424 1.18269
augment 10.08308 9.32714 11.92007 -2.13114 -0.62394 -0.49183
Kinetic 2733.79776 2716.57055 2758.61468 -41.28271 -13.74990 -13.06326
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2060283 -11.2745946 -11.6868080 0.1754548 0.0422135 0.1060662
in kB -1.9948938 -2.0071000 -2.0804821 0.0312344 0.0075148 0.0188819
external PRESSURE = -2.0274920 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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-.322E+02 0.124E+03 -.749E+02 0.304E+02 -.122E+03 0.741E+02 0.173E+01 -.245E+01 0.783E+00 0.786E-04 0.509E-05 0.894E-04
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0.985E+02 0.326E+02 -.637E+02 -.954E+02 -.327E+02 0.629E+02 -.308E+01 0.132E+00 0.830E+00 -.501E-04 -.239E-04 0.496E-04
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0.103E+03 -.185E+03 -.274E+03 -.128E+03 0.184E+03 0.303E+03 0.251E+02 0.155E+01 -.286E+02 0.119E-03 -.396E-04 0.798E-04
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-.303E+02 0.100E+03 -.195E+02 0.300E+02 -.108E+03 0.175E+02 0.245E+00 0.779E+01 0.200E+01 0.132E-05 0.672E-04 0.399E-04
0.449E+02 -.227E+02 0.287E+02 -.477E+02 0.260E+02 -.320E+02 0.282E+01 -.324E+01 0.322E+01 -.144E-04 0.243E-05 0.241E-05
0.176E+02 -.108E+02 -.726E+02 -.178E+02 0.129E+02 0.776E+02 0.198E+00 -.209E+01 -.496E+01 -.137E-04 -.263E-05 0.250E-04
0.480E+02 0.586E+02 -.201E+02 -.505E+02 -.633E+02 0.203E+02 0.248E+01 0.474E+01 -.226E+00 -.751E-05 -.468E-05 0.178E-04
0.378E+02 0.743E+02 0.153E+02 -.392E+02 -.795E+02 -.156E+02 0.141E+01 0.518E+01 0.339E+00 0.144E-04 0.402E-04 0.115E-04
0.370E+02 -.888E+01 0.668E+02 -.384E+02 0.112E+02 -.714E+02 0.142E+01 -.233E+01 0.459E+01 0.350E-05 0.123E-04 0.170E-04
0.593E+02 0.112E+01 -.250E+02 -.623E+02 0.110E+01 0.289E+02 0.304E+01 -.222E+01 -.386E+01 0.127E-04 0.740E-05 -.132E-05
-.210E+02 0.125E+03 -.138E+02 0.218E+02 -.134E+03 0.137E+02 -.786E+00 0.824E+01 0.963E-01 -.653E-05 0.474E-04 0.239E-04
0.166E+02 0.292E+02 0.111E+03 -.198E+02 -.300E+02 -.118E+03 0.316E+01 0.796E+00 0.762E+01 -.169E-04 0.961E-05 -.833E-05
-.553E+02 0.217E+02 -.396E+02 0.566E+02 -.230E+02 0.421E+02 -.136E+01 0.125E+01 -.248E+01 0.878E-05 -.214E-05 -.854E-06
-.680E+02 0.238E+01 0.333E+02 0.699E+02 -.240E+01 -.357E+02 -.196E+01 0.143E-01 0.237E+01 0.809E-05 -.299E-05 0.141E-04
0.119E+02 -.501E+02 -.261E+02 -.136E+02 0.527E+02 0.264E+02 0.170E+01 -.254E+01 -.254E+00 0.361E-05 -.495E-05 0.503E-05
0.281E+01 0.150E+02 -.514E+02 -.384E+01 -.172E+02 0.533E+02 0.104E+01 0.220E+01 -.193E+01 0.168E-05 0.177E-04 -.362E-05
0.264E+02 -.304E+02 0.117E+01 -.294E+02 0.304E+02 -.928E+00 0.300E+01 0.193E-01 -.228E+00 -.121E-04 0.962E-05 0.966E-05
-.226E+02 -.633E+02 0.752E+00 0.236E+02 0.662E+02 -.209E+00 -.103E+01 -.285E+01 -.521E+00 -.141E-04 -.111E-04 0.184E-04
0.213E+02 0.339E+02 0.653E+02 -.248E+02 -.392E+02 -.686E+02 0.357E+01 0.530E+01 0.324E+01 -.403E-04 -.386E-04 -.202E-04
-.885E+02 -.242E+02 0.532E+02 0.953E+02 0.248E+02 -.559E+02 -.671E+01 -.617E+00 0.265E+01 0.347E-04 -.508E-05 -.124E-05
-.775E+02 0.421E+02 -.376E+02 0.819E+02 -.473E+02 0.395E+02 -.451E+01 0.523E+01 -.197E+01 -.977E-04 0.990E-04 -.554E-04
-.665E+02 -.722E+02 0.138E+02 0.700E+02 0.776E+02 -.165E+02 -.355E+01 -.553E+01 0.278E+01 -.829E-04 -.114E-03 0.454E-04
-----------------------------------------------------------------------------------------------
-.425E+02 0.226E+02 0.922E+02 -.128E-12 -.568E-13 0.188E-12 0.425E+02 -.225E+02 -.922E+02 0.419E-03 0.332E-03 0.177E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.47787 11.19680 6.32404 -0.012821 -0.007039 0.006279
10.85566 9.01739 8.52152 -0.002460 0.000746 0.002604
13.60745 10.88855 6.16717 -0.000072 0.003914 -0.004037
17.78108 6.45591 4.65351 0.000263 -0.006598 -0.004252
15.85939 7.30222 6.95684 0.000027 -0.000056 0.006831
15.47527 4.46092 4.03160 0.000520 -0.000453 0.002371
9.90519 10.53585 7.98991 0.019360 0.015187 0.001602
12.13383 12.04018 6.26058 0.020653 0.017082 -0.004229
6.74712 10.20899 8.32957 0.009597 0.033654 -0.009628
5.07929 8.55008 10.18025 0.008285 -0.009427 0.016697
6.62767 7.23536 7.84124 0.008799 -0.017056 0.003957
17.63731 7.12703 6.40806 0.007997 0.023295 -0.008024
17.30228 4.67425 4.38515 0.000151 0.014454 0.003881
19.62944 9.52431 6.91320 -0.014263 0.033841 -0.036107
19.35911 11.69869 8.97579 -0.208292 -0.098398 -0.110513
18.44358 12.21822 6.13611 0.075855 -0.016282 -0.219733
10.00481 11.74194 9.11895 -0.032840 -0.037049 -0.000869
8.31731 10.09925 7.87011 -0.005689 -0.007242 -0.000823
12.18468 12.92528 7.68893 -0.031754 -0.026423 -0.004255
12.14483 13.06417 4.94738 -0.046696 -0.016247 0.042360
18.49551 6.14585 7.42907 -0.001364 -0.041558 -0.002694
18.31703 8.62788 6.48335 -0.002042 -0.012471 0.008977
17.76281 3.90185 5.79871 0.004003 -0.016223 0.003363
18.19367 3.93333 3.18757 -0.009608 -0.009091 -0.036680
6.15960 8.63482 8.80182 -0.004167 -0.001583 -0.002197
6.66411 7.48742 6.13833 -0.038855 0.003418 -0.002913
3.65434 9.51718 10.07363 -0.015603 -0.017852 -0.027467
19.16392 11.14546 7.31820 0.063116 0.005130 0.158198
18.78211 11.82902 4.49075 -0.190002 -0.003411 0.108614
20.94140 12.09427 9.52336 0.174348 0.063819 -0.014144
10.46484 10.38810 5.57362 0.001425 -0.002152 -0.001505
9.72845 11.93890 5.99454 -0.000950 -0.003053 -0.001415
10.71713 12.38472 8.92263 0.026846 0.020730 -0.008679
10.75634 8.19721 7.79445 0.000182 -0.006064 -0.000693
10.47654 8.65626 9.48944 -0.000166 -0.002250 0.003043
11.92697 9.23799 8.64532 -0.005680 0.000587 -0.002078
14.56124 11.44111 6.15635 -0.004508 0.000644 0.000737
13.56663 10.27585 5.25325 0.002708 -0.002047 -0.003305
13.63614 10.20511 7.02883 -0.002836 0.000620 0.001866
12.93855 13.51559 7.84161 0.019697 0.019230 0.001886
12.99363 13.23321 4.51212 0.040425 0.006462 -0.024002
6.57590 11.12295 9.49973 -0.005009 -0.006724 -0.003555
5.98324 10.74171 7.16335 -0.004080 -0.006436 0.004921
4.69331 7.11565 10.30293 -0.001146 0.005270 0.003455
5.77137 9.03714 11.40819 0.004948 0.002288 -0.003466
8.00585 6.80124 8.21459 -0.008381 0.003935 -0.003264
5.63388 6.16676 8.14649 0.001828 0.004069 -0.006361
7.45795 7.96381 5.71800 0.013117 0.008948 -0.010033
5.80933 7.69796 5.62736 0.016581 0.001166 0.005758
3.64878 10.46928 10.42795 0.003463 0.024085 0.008758
2.97439 9.39699 9.32646 0.011255 0.003286 0.016114
17.19857 7.09112 3.96421 0.001771 0.002596 -0.000127
18.84108 6.55810 4.35959 -0.004749 0.001693 0.002280
18.45027 5.20257 7.16564 0.001042 0.034801 0.007252
15.28534 7.96232 6.28920 -0.001180 0.007496 -0.004710
15.82245 7.73029 7.97024 -0.000410 0.000016 -0.003330
15.35573 6.32408 6.99153 -0.004518 -0.001842 -0.003821
15.19701 3.39841 3.96200 0.001155 -0.006273 0.002753
15.19677 4.94380 3.08111 -0.001333 -0.002583 0.004812
14.86275 4.91825 4.82320 0.001086 -0.003509 0.002905
17.84440 2.93482 5.76428 0.006905 0.014441 -0.001423
17.79832 3.85445 2.30543 0.014822 0.005331 0.029411
20.28990 8.94886 8.12262 0.005679 -0.002201 0.006331
20.57996 9.51609 5.76246 0.003336 -0.005518 0.004701
18.53273 12.93924 9.07255 0.016029 0.008752 0.012878
18.86708 10.63706 9.89854 0.018528 0.010778 0.012349
16.95209 12.20389 6.24897 -0.013638 0.000740 0.015135
18.95652 13.59423 6.40243 -0.002345 0.006946 0.022677
18.28405 11.06555 4.03779 0.024807 0.025996 0.021259
19.72645 11.90334 4.12670 0.096155 -0.003528 -0.031984
21.58393 11.34981 9.78756 -0.013423 0.013544 0.004236
21.45144 12.87621 9.11332 -0.035881 -0.050351 0.041068
-----------------------------------------------------------------------------------
total drift: -0.000213 0.029594 -0.002676
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5450594639 eV
energy without entropy= -383.5965935513 energy(sigma->0) = -383.56223749
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 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 1.959
8 0.672 0.959 0.316 1.947
9 0.674 0.965 0.272 1.912
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.667 0.959 0.335 1.961
13 0.672 0.958 0.318 1.948
14 0.673 0.966 0.273 1.913
15 0.678 0.982 0.238 1.899
16 0.679 0.978 0.239 1.896
17 1.244 2.948 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.946 0.011 4.201
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 4.199
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.237 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.961 2.240 0.014 3.215
30 0.965 2.233 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 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 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 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.162 0.004 0.000 0.166
71 0.160 0.004 0.000 0.165
72 0.160 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.04 91.90
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): 306.307
User time (sec): 302.091
System time (sec): 4.215
Elapsed time (sec): 306.646
Maximum memory used (kb): 2887044.
Average memory used (kb): N/A
Minor page faults: 251666
Major page faults: 0
Voluntary context switches: 3944