iterations/neb0_image01_iter1_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 00:02:19
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 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 1.65 2 1.87 1 1.88
8 0.405 0.602 0.417- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.225 0.511 0.555- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.169 0.427 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.221 0.362 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.588 0.356 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.577 0.234 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.654 0.476 0.461- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.645 0.585 0.598- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.615 0.611 0.408- 68 1.49 67 1.50 29 1.72 28 1.76
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- 48 1.02 49 1.02 11 1.72
27 0.122 0.476 0.671- 50 1.02 51 1.02 10 1.73
28 0.639 0.557 0.488- 14 1.74 15 1.75 16 1.76
29 0.626 0.592 0.299- 69 1.02 70 1.02 16 1.72
30 0.698 0.605 0.634- 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 0.321- 6 1.10
61 0.595 0.147 0.384- 23 0.97
62 0.593 0.193 0.154- 24 0.97
63 0.676 0.447 0.542- 14 1.49
64 0.686 0.476 0.384- 14 1.49
65 0.618 0.647 0.605- 15 1.49
66 0.629 0.532 0.660- 15 1.49
67 0.565 0.610 0.417- 16 1.50
68 0.632 0.680 0.427- 16 1.49
69 0.610 0.553 0.269- 29 1.02
70 0.658 0.595 0.275- 29 1.02
71 0.719 0.567 0.652- 30 1.02
72 0.715 0.644 0.607- 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)
0.349265040 0.559900870 0.421621690
0.361862470 0.450932910 0.568072060
0.453577610 0.544417800 0.411160880
0.592696350 0.322757440 0.310243440
0.528663840 0.365026340 0.463858200
0.515843170 0.223066840 0.268694630
0.330228560 0.526898320 0.532677700
0.404506720 0.602017840 0.417436600
0.224978300 0.510524220 0.555350510
0.169291450 0.427447550 0.678628230
0.220932850 0.361791280 0.522848730
0.587920060 0.356326970 0.427224690
0.576745430 0.233671050 0.292334080
0.654297120 0.476211500 0.460900870
0.645049620 0.584838370 0.598277030
0.614917630 0.610946550 0.408491340
0.333467760 0.587170510 0.607943490
0.277307530 0.504909690 0.524742420
0.406104260 0.646439800 0.512532680
0.404827230 0.652906300 0.329649940
0.616546150 0.307253860 0.495250940
0.610567910 0.431362750 0.432250320
0.592027220 0.195040000 0.386606330
0.606463400 0.196675080 0.212445710
0.205327740 0.431803020 0.586783620
0.222151070 0.374157450 0.409231500
0.121785020 0.475782830 0.671446730
0.638803910 0.557292480 0.487980560
0.625906750 0.591904670 0.298917230
0.698074900 0.604654210 0.634436730
0.348816850 0.519468240 0.371588120
0.324332730 0.597073470 0.399622900
0.357254900 0.619303150 0.594887090
0.358541860 0.409934890 0.519573960
0.349187970 0.432876100 0.632575950
0.397574670 0.461910210 0.576365470
0.485357950 0.572066590 0.410386120
0.452151540 0.513827760 0.350189270
0.454542100 0.510256240 0.468591810
0.431362080 0.675744350 0.522819590
0.433169360 0.661715870 0.300878930
0.219189100 0.556167960 0.633365490
0.199452770 0.537066640 0.477654270
0.156399730 0.355752270 0.686761070
0.192327140 0.451786520 0.760528880
0.266858210 0.340102600 0.547757650
0.187798380 0.308373440 0.543122440
0.248584220 0.398159140 0.381292100
0.193675860 0.384823050 0.375224760
0.121586910 0.523368840 0.695228690
0.099111400 0.469848000 0.621683170
0.573280940 0.354525980 0.264301080
0.628023770 0.327903630 0.290653870
0.614995090 0.260113770 0.477767780
0.509548640 0.398002380 0.419301900
0.527449540 0.386506510 0.531375700
0.511877180 0.316117640 0.466240990
0.506506410 0.169963970 0.264037850
0.506612880 0.247249930 0.205318180
0.495420750 0.245996220 0.321421530
0.594683610 0.146693450 0.384359490
0.593254260 0.192663710 0.153725630
0.676303520 0.447396640 0.541545960
0.686030340 0.475782310 0.384257280
0.617778880 0.647099370 0.605084620
0.628924210 0.531926940 0.660312150
0.565181630 0.610031890 0.416675050
0.631846460 0.679722280 0.427199080
0.609652700 0.553156770 0.269400120
0.657589130 0.595212980 0.275105610
0.719440390 0.567498640 0.652492920
0.715018820 0.643807470 0.607372950
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)
0.34926504 0.55990087 0.42162169
0.36186247 0.45093291 0.56807206
0.45357761 0.54441780 0.41116088
0.59269635 0.32275744 0.31024344
0.52866384 0.36502634 0.46385820
0.51584317 0.22306684 0.26869463
0.33022856 0.52689832 0.53267770
0.40450672 0.60201784 0.41743660
0.22497830 0.51052422 0.55535051
0.16929145 0.42744755 0.67862823
0.22093285 0.36179128 0.52284873
0.58792006 0.35632697 0.42722469
0.57674543 0.23367105 0.29233408
0.65429712 0.47621150 0.46090087
0.64504962 0.58483837 0.59827703
0.61491763 0.61094655 0.40849134
0.33346776 0.58717051 0.60794349
0.27730753 0.50490969 0.52474242
0.40610426 0.64643980 0.51253268
0.40482723 0.65290630 0.32964994
0.61654615 0.30725386 0.49525094
0.61056791 0.43136275 0.43225032
0.59202722 0.19504000 0.38660633
0.60646340 0.19667508 0.21244571
0.20532774 0.43180302 0.58678362
0.22215107 0.37415745 0.40923150
0.12178502 0.47578283 0.67144673
0.63880391 0.55729248 0.48798056
0.62590675 0.59190467 0.29891723
0.69807490 0.60465421 0.63443673
0.34881685 0.51946824 0.37158812
0.32433273 0.59707347 0.39962290
0.35725490 0.61930315 0.59488709
0.35854186 0.40993489 0.51957396
0.34918797 0.43287610 0.63257595
0.39757467 0.46191021 0.57636547
0.48535795 0.57206659 0.41038612
0.45215154 0.51382776 0.35018927
0.45454210 0.51025624 0.46859181
0.43136208 0.67574435 0.52281959
0.43316936 0.66171587 0.30087893
0.21918910 0.55616796 0.63336549
0.19945277 0.53706664 0.47765427
0.15639973 0.35575227 0.68676107
0.19232714 0.45178652 0.76052888
0.26685821 0.34010260 0.54775765
0.18779838 0.30837344 0.54312244
0.24858422 0.39815914 0.38129210
0.19367586 0.38482305 0.37522476
0.12158691 0.52336884 0.69522869
0.09911140 0.46984800 0.62168317
0.57328094 0.35452598 0.26430108
0.62802377 0.32790363 0.29065387
0.61499509 0.26011377 0.47776778
0.50954864 0.39800238 0.41930190
0.52744954 0.38650651 0.53137570
0.51187718 0.31611764 0.46624099
0.50650641 0.16996397 0.26403785
0.50661288 0.24724993 0.20531818
0.49542075 0.24599622 0.32142153
0.59468361 0.14669345 0.38435949
0.59325426 0.19266371 0.15372563
0.67630352 0.44739664 0.54154596
0.68603034 0.47578231 0.38425728
0.61777888 0.64709937 0.60508462
0.62892421 0.53192694 0.66031215
0.56518163 0.61003189 0.41667505
0.63184646 0.67972228 0.42719908
0.60965270 0.55315677 0.26940012
0.65758913 0.59521298 0.27510561
0.71944039 0.56749864 0.65249292
0.71501882 0.64380747 0.60737295
position of ions in cartesian coordinates (Angst):
10.47795120 11.19801740 6.32432535
10.85587410 9.01865820 8.52108090
13.60732830 10.88835600 6.16741320
17.78089050 6.45514880 4.65365160
15.85991520 7.30052680 6.95787300
15.47529510 4.46133680 4.03041945
9.90685680 10.53796640 7.99016550
12.13520160 12.04035680 6.26154900
6.74934900 10.21048440 8.33025765
5.07874350 8.54895100 10.17942345
6.62798550 7.23582560 7.84273095
17.63760180 7.12653940 6.40837035
17.30236290 4.67342100 4.38501120
19.62891360 9.52423000 6.91351305
19.35148860 11.69676740 8.97415545
18.44752890 12.21893100 6.12737010
10.00403280 11.74341020 9.11915235
8.31922590 10.09819380 7.87113630
12.18312780 12.92879600 7.68799020
12.14481690 13.05812600 4.94474910
18.49638450 6.14507720 7.42876410
18.31703730 8.62725500 6.48375480
17.76081660 3.90080000 5.79909495
18.19390200 3.93350160 3.18668565
6.15983220 8.63606040 8.80175430
6.66453210 7.48314900 6.13847250
3.65355060 9.51565660 10.07170095
19.16411730 11.14584960 7.31970840
18.77720250 11.83809340 4.48375845
20.94224700 12.09308420 9.51655095
10.46450550 10.38936480 5.57382180
9.72998190 11.94146940 5.99434350
10.71764700 12.38606300 8.92330635
10.75625580 8.19869780 7.79360940
10.47563910 8.65752200 9.48863925
11.92724010 9.23820420 8.64548205
14.56073850 11.44133180 6.15579180
13.56454620 10.27655520 5.25283905
13.63626300 10.20512480 7.02887715
12.94086240 13.51488700 7.84229385
12.99508080 13.23431740 4.51318395
6.57567300 11.12335920 9.50048235
5.98358310 10.74133280 7.16481405
4.69199190 7.11504540 10.30141605
5.76981420 9.03573040 11.40793320
8.00574630 6.80205200 8.21636475
5.63395140 6.16746880 8.14683660
7.45752660 7.96318280 5.71938150
5.81027580 7.69646100 5.62837140
3.64760730 10.46737680 10.42843035
2.97334200 9.39696000 9.32524755
17.19842820 7.09051960 3.96451620
18.84071310 6.55807260 4.35980805
18.44985270 5.20227540 7.16651670
15.28645920 7.96004760 6.28952850
15.82348620 7.73013020 7.97063550
15.35631540 6.32235280 6.99361485
15.19519230 3.39927940 3.96056775
15.19838640 4.94499860 3.07977270
14.86262250 4.91992440 4.82132295
17.84050830 2.93386900 5.76539235
17.79762780 3.85327420 2.30588445
20.28910560 8.94793280 8.12318940
20.58091020 9.51564620 5.76385920
18.53336640 12.94198740 9.07626930
18.86772630 10.63853880 9.90468225
16.95544890 12.20063780 6.25012575
18.95539380 13.59444560 6.40798620
18.28958100 11.06313540 4.04100180
19.72767390 11.90425960 4.12658415
21.58321170 11.34997280 9.78739380
21.45056460 12.87614940 9.11059425
--------------------------------------------------------------------------------------------------------
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 1508446. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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 2381
Maximum index for augmentation-charges 4254 (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) : 0.1616684E+04 (-0.4227479E+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 = 14260.59749598
-Hartree energ DENC = -19779.27734941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60060416
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02035387
eigenvalues EBANDS = -934.06682228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1616.68352677 eV
energy without entropy = 1616.70388064 energy(sigma->0) = 1616.69031139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320473E+04 (-0.1243305E+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 = 14260.59749598
-Hartree energ DENC = -19779.27734941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60060416
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05097723
eigenvalues EBANDS = -2254.61095139
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.21072874 eV
energy without entropy = 296.15975152 energy(sigma->0) = 296.19373634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6542458E+03 (-0.6506850E+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 = 14260.59749598
-Hartree energ DENC = -19779.27734941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60060416
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01697140
eigenvalues EBANDS = -2908.82275193
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.03507762 eV
energy without entropy = -358.05204902 energy(sigma->0) = -358.04073475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7547550E+02 (-0.7517240E+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 = 14260.59749598
-Hartree energ DENC = -19779.27734941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60060416
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03026698
eigenvalues EBANDS = -2984.31154997
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51058008 eV
energy without entropy = -433.54084705 energy(sigma->0) = -433.52066907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1711627E+01 (-0.1708756E+01)
number of electron 183.9999965 magnetization
augmentation part 8.2939196 magnetization
Broyden mixing:
rms(total) = 0.42653E+01 rms(broyden)= 0.42627E+01
rms(prec ) = 0.44257E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.59749598
-Hartree energ DENC = -19779.27734941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60060416
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03045338
eigenvalues EBANDS = -2986.02336348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.22220718 eV
energy without entropy = -435.25266056 energy(sigma->0) = -435.23235831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4607568E+02 (-0.1504524E+02)
number of electron 183.9999963 magnetization
augmentation part 6.3956662 magnetization
Broyden mixing:
rms(total) = 0.20827E+01 rms(broyden)= 0.20819E+01
rms(prec ) = 0.21207E+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 = 14260.59749598
-Hartree energ DENC = -20206.17570663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.94934205
PAW double counting = 10125.81681419 -9980.33357456
entropy T*S EENTRO = 0.03874994
eigenvalues EBANDS = -2533.28135843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.14653186 eV
energy without entropy = -389.18528180 energy(sigma->0) = -389.15944851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3526526E+01 (-0.1240855E+01)
number of electron 183.9999964 magnetization
augmentation part 6.1018159 magnetization
Broyden mixing:
rms(total) = 0.10413E+01 rms(broyden)= 0.10411E+01
rms(prec ) = 0.10664E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
1.2894 1.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.59749598
-Hartree energ DENC = -20346.07322531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.16764252
PAW double counting = 15028.72582821 -14883.96074856
entropy T*S EENTRO = 0.03919169
eigenvalues EBANDS = -2397.35789575
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62000561 eV
energy without entropy = -385.65919731 energy(sigma->0) = -385.63306951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1448557E+01 (-0.2335337E+00)
number of electron 183.9999963 magnetization
augmentation part 6.1973002 magnetization
Broyden mixing:
rms(total) = 0.42659E+00 rms(broyden)= 0.42653E+00
rms(prec ) = 0.44564E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
2.2694 1.0752 1.0752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.59749598
-Hartree energ DENC = -20417.67217324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.19195221
PAW double counting = 17257.79394123 -17113.23987328
entropy T*S EENTRO = 0.01996369
eigenvalues EBANDS = -2328.10446130
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.17144910 eV
energy without entropy = -384.19141279 energy(sigma->0) = -384.17810366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5856082E+00 (-0.7330235E-01)
number of electron 183.9999965 magnetization
augmentation part 6.1674988 magnetization
Broyden mixing:
rms(total) = 0.10772E+00 rms(broyden)= 0.10755E+00
rms(prec ) = 0.12644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3265
2.3131 1.0138 1.0138 0.9651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.59749598
-Hartree energ DENC = -20497.88531530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.38497603
PAW double counting = 18920.67840380 -18776.42378260
entropy T*S EENTRO = 0.03948016
eigenvalues EBANDS = -2251.21880457
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58584090 eV
energy without entropy = -383.62532105 energy(sigma->0) = -383.59900095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5351391E-01 (-0.1422148E-01)
number of electron 183.9999964 magnetization
augmentation part 6.1558277 magnetization
Broyden mixing:
rms(total) = 0.79919E-01 rms(broyden)= 0.79765E-01
rms(prec ) = 0.96730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2724
2.2422 1.4257 1.0363 1.0363 0.6213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.59749598
-Hartree energ DENC = -20515.67268712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.92198117
PAW double counting = 19008.67244852 -18864.38789399
entropy T*S EENTRO = 0.03809506
eigenvalues EBANDS = -2233.94347220
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53232699 eV
energy without entropy = -383.57042205 energy(sigma->0) = -383.54502534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.2204565E-01 (-0.6441519E-02)
number of electron 183.9999965 magnetization
augmentation part 6.1543078 magnetization
Broyden mixing:
rms(total) = 0.66386E-01 rms(broyden)= 0.66209E-01
rms(prec ) = 0.81263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3349
2.1578 2.1578 1.1437 1.1437 0.9498 0.4569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.59749598
-Hartree energ DENC = -20528.69180036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.16066650
PAW double counting = 18988.98198882 -18844.63352090
entropy T*S EENTRO = 0.04190007
eigenvalues EBANDS = -2221.20871706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51028134 eV
energy without entropy = -383.55218141 energy(sigma->0) = -383.52424803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2141634E-01 (-0.1156643E-01)
number of electron 183.9999964 magnetization
augmentation part 6.1547643 magnetization
Broyden mixing:
rms(total) = 0.62763E-01 rms(broyden)= 0.62474E-01
rms(prec ) = 0.75190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3063
2.4111 2.4111 1.0877 1.0877 0.8767 0.8767 0.3929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.59749598
-Hartree energ DENC = -20548.54208443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.53516023
PAW double counting = 18982.49805585 -18838.07782571
entropy T*S EENTRO = 0.03814105
eigenvalues EBANDS = -2201.77951357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48886500 eV
energy without entropy = -383.52700605 energy(sigma->0) = -383.50157868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4095711E-02 (-0.1309096E-01)
number of electron 183.9999965 magnetization
augmentation part 6.1532988 magnetization
Broyden mixing:
rms(total) = 0.46236E-01 rms(broyden)= 0.45936E-01
rms(prec ) = 0.55418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2428
2.5825 2.5825 1.0696 1.0696 0.9588 0.9588 0.3869 0.3335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.59749598
-Hartree energ DENC = -20558.62081115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72019587
PAW double counting = 18970.37771213 -18825.93822729
entropy T*S EENTRO = 0.04049443
eigenvalues EBANDS = -2191.90333486
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48476929 eV
energy without entropy = -383.52526372 energy(sigma->0) = -383.49826743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.3259774E-02 (-0.2434297E-02)
number of electron 183.9999965 magnetization
augmentation part 6.1505349 magnetization
Broyden mixing:
rms(total) = 0.28013E-01 rms(broyden)= 0.27904E-01
rms(prec ) = 0.36252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
3.0446 2.5560 1.1157 1.1157 1.0653 1.0653 0.6418 0.3905 0.3905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.59749598
-Hartree energ DENC = -20566.70852864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86333156
PAW double counting = 18964.88312524 -18820.43070239
entropy T*S EENTRO = 0.04041020
eigenvalues EBANDS = -2183.96834706
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48150951 eV
energy without entropy = -383.52191972 energy(sigma->0) = -383.49497958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6384091E-02 (-0.7479190E-03)
number of electron 183.9999964 magnetization
augmentation part 6.1486635 magnetization
Broyden mixing:
rms(total) = 0.12968E-01 rms(broyden)= 0.12863E-01
rms(prec ) = 0.19418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3080
3.4513 2.5009 1.3580 1.3580 0.9932 0.9932 0.9718 0.6834 0.3850 0.3850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.59749598
-Hartree energ DENC = -20576.63195659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98735887
PAW double counting = 18944.36456079 -18799.89737980
entropy T*S EENTRO = 0.03808226
eigenvalues EBANDS = -2174.18776073
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48789360 eV
energy without entropy = -383.52597587 energy(sigma->0) = -383.50058769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1360528E-01 (-0.3503845E-03)
number of electron 183.9999964 magnetization
augmentation part 6.1483493 magnetization
Broyden mixing:
rms(total) = 0.12618E-01 rms(broyden)= 0.12590E-01
rms(prec ) = 0.16445E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4138
4.2614 2.4855 2.0855 1.1862 1.0416 1.0416 1.0325 0.8238 0.8238 0.3847
0.3847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.59749598
-Hartree energ DENC = -20585.01147286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05805330
PAW double counting = 18929.99403395 -18785.52210861
entropy T*S EENTRO = 0.03794962
eigenvalues EBANDS = -2165.89715588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50149888 eV
energy without entropy = -383.53944851 energy(sigma->0) = -383.51414876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1299953E-01 (-0.2843502E-03)
number of electron 183.9999965 magnetization
augmentation part 6.1484149 magnetization
Broyden mixing:
rms(total) = 0.59918E-02 rms(broyden)= 0.59514E-02
rms(prec ) = 0.82185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4846
5.1262 2.5547 2.4336 1.1860 1.1218 1.1218 1.0285 0.8636 0.8636 0.7461
0.3850 0.3850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.59749598
-Hartree energ DENC = -20592.02176262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09968975
PAW double counting = 18920.36342778 -18775.88804036
entropy T*S EENTRO = 0.03870156
eigenvalues EBANDS = -2158.94571610
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51449841 eV
energy without entropy = -383.55319997 energy(sigma->0) = -383.52739893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8593504E-02 (-0.9336743E-04)
number of electron 183.9999965 magnetization
augmentation part 6.1484362 magnetization
Broyden mixing:
rms(total) = 0.44936E-02 rms(broyden)= 0.44890E-02
rms(prec ) = 0.58282E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4774
5.3649 2.5445 2.5445 1.2264 1.2264 1.0886 0.9082 0.9082 0.9624 0.9624
0.7002 0.3849 0.3849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.59749598
-Hartree energ DENC = -20594.92702978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10750000
PAW double counting = 18920.48487796 -18776.00909006
entropy T*S EENTRO = 0.03845553
eigenvalues EBANDS = -2156.05700715
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52309191 eV
energy without entropy = -383.56154745 energy(sigma->0) = -383.53591043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6224063E-02 (-0.3019632E-04)
number of electron 183.9999965 magnetization
augmentation part 6.1482766 magnetization
Broyden mixing:
rms(total) = 0.46468E-02 rms(broyden)= 0.46376E-02
rms(prec ) = 0.56932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6180
6.3872 3.1588 2.4140 2.0103 1.2314 1.2314 0.9934 0.9934 0.9497 0.9497
0.7814 0.7814 0.3850 0.3850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.59749598
-Hartree energ DENC = -20595.91162847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10570054
PAW double counting = 18926.34129189 -18781.86561458
entropy T*S EENTRO = 0.03871106
eigenvalues EBANDS = -2155.07697800
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52931598 eV
energy without entropy = -383.56802704 energy(sigma->0) = -383.54221966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8881789E-02 (-0.7961408E-04)
number of electron 183.9999964 magnetization
augmentation part 6.1481691 magnetization
Broyden mixing:
rms(total) = 0.40133E-02 rms(broyden)= 0.39888E-02
rms(prec ) = 0.45476E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6094
6.7544 3.2064 2.2534 2.2140 1.2074 1.2074 1.0415 1.0415 1.0113 1.0113
0.9278 0.7471 0.7471 0.3850 0.3850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.59749598
-Hartree energ DENC = -20597.29621798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09382149
PAW double counting = 18933.10680043 -18788.62970180
entropy T*S EENTRO = 0.03828267
eigenvalues EBANDS = -2153.69038415
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53819777 eV
energy without entropy = -383.57648044 energy(sigma->0) = -383.55095866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1733874E-02 (-0.1467944E-04)
number of electron 183.9999965 magnetization
augmentation part 6.1481256 magnetization
Broyden mixing:
rms(total) = 0.12919E-02 rms(broyden)= 0.12808E-02
rms(prec ) = 0.16969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6635
7.4105 3.5578 2.3575 2.3575 1.1594 1.1594 1.2595 1.2595 1.0754 1.0754
0.8494 0.8494 0.7374 0.7374 0.3850 0.3850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.59749598
-Hartree energ DENC = -20597.50804659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09215976
PAW double counting = 18932.02304574 -18787.54555919
entropy T*S EENTRO = 0.03850145
eigenvalues EBANDS = -2153.47923440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53993164 eV
energy without entropy = -383.57843309 energy(sigma->0) = -383.55276546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.2325900E-02 (-0.1248093E-04)
number of electron 183.9999965 magnetization
augmentation part 6.1479880 magnetization
Broyden mixing:
rms(total) = 0.93061E-03 rms(broyden)= 0.92767E-03
rms(prec ) = 0.11820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6983
7.6890 4.1492 2.4542 2.4542 1.1901 1.1901 1.3259 1.3259 1.0234 1.0234
1.0329 0.8700 0.8700 0.7519 0.7519 0.3850 0.3850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.59749598
-Hartree energ DENC = -20597.72364075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08798322
PAW double counting = 18931.92403407 -18787.44648670
entropy T*S EENTRO = 0.03853233
eigenvalues EBANDS = -2153.26188129
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54225754 eV
energy without entropy = -383.58078987 energy(sigma->0) = -383.55510165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1160735E-02 (-0.5066361E-05)
number of electron 183.9999965 magnetization
augmentation part 6.1479911 magnetization
Broyden mixing:
rms(total) = 0.62663E-03 rms(broyden)= 0.62645E-03
rms(prec ) = 0.78720E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7706
8.2770 4.6169 2.5678 2.5678 1.6101 1.6101 1.1831 1.1831 1.2319 1.0648
1.0648 0.3850 0.3850 0.8698 0.8698 0.9109 0.7367 0.7367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.59749598
-Hartree energ DENC = -20597.77783964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08581735
PAW double counting = 18932.51349246 -18788.03609343
entropy T*S EENTRO = 0.03852285
eigenvalues EBANDS = -2153.20651946
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54341828 eV
energy without entropy = -383.58194113 energy(sigma->0) = -383.55625923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.6815596E-03 (-0.3050502E-05)
number of electron 183.9999965 magnetization
augmentation part 6.1480326 magnetization
Broyden mixing:
rms(total) = 0.29924E-03 rms(broyden)= 0.29738E-03
rms(prec ) = 0.38870E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7866
8.4289 5.0862 2.8138 2.5894 2.0287 1.2313 1.2313 1.1969 1.1969 1.0579
1.0579 0.3850 0.3850 1.0353 1.0353 0.8590 0.8590 0.7339 0.7339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.59749598
-Hartree energ DENC = -20597.80981414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08472773
PAW double counting = 18931.48570228 -18787.00825509
entropy T*S EENTRO = 0.03849361
eigenvalues EBANDS = -2153.17415580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54409984 eV
energy without entropy = -383.58259344 energy(sigma->0) = -383.55693104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2074818E-03 (-0.6425640E-06)
number of electron 183.9999965 magnetization
augmentation part 6.1480245 magnetization
Broyden mixing:
rms(total) = 0.21709E-03 rms(broyden)= 0.21660E-03
rms(prec ) = 0.28238E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8137
8.5935 5.3349 2.9851 2.5987 1.9415 1.5384 1.5384 1.2107 1.2107 0.3850
0.3850 1.2619 1.0794 1.0794 0.8899 0.8899 0.9377 0.9377 0.7377 0.7377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.59749598
-Hartree energ DENC = -20597.81272995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08483562
PAW double counting = 18931.19450004 -18786.71712093
entropy T*S EENTRO = 0.03849152
eigenvalues EBANDS = -2153.17148520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54430732 eV
energy without entropy = -383.58279884 energy(sigma->0) = -383.55713782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1379730E-03 (-0.5605826E-06)
number of electron 183.9999965 magnetization
augmentation part 6.1479908 magnetization
Broyden mixing:
rms(total) = 0.23388E-03 rms(broyden)= 0.23368E-03
rms(prec ) = 0.26334E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8065
8.6630 5.6250 3.2415 2.4748 2.2118 1.6695 1.1753 1.1753 0.3850 0.3850
1.1158 1.1158 1.2553 1.0653 1.0653 1.1554 0.8690 0.8690 0.9450 0.7375
0.7375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.59749598
-Hartree energ DENC = -20597.82205772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08497995
PAW double counting = 18931.17920034 -18786.70190018
entropy T*S EENTRO = 0.03849747
eigenvalues EBANDS = -2153.16236673
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54444529 eV
energy without entropy = -383.58294276 energy(sigma->0) = -383.55727778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4188720E-04 (-0.1563175E-06)
number of electron 183.9999965 magnetization
augmentation part 6.1479906 magnetization
Broyden mixing:
rms(total) = 0.11241E-03 rms(broyden)= 0.11228E-03
rms(prec ) = 0.14114E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8516
8.7768 5.8542 3.5906 2.5073 2.5073 1.3561 1.3561 1.2768 1.2768 1.4422
1.4422 0.3850 0.3850 1.2662 1.0667 1.0667 0.8749 0.8749 1.0085 0.9474
0.7373 0.7373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.59749598
-Hartree energ DENC = -20597.82455331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08496429
PAW double counting = 18931.16712939 -18786.68983295
entropy T*S EENTRO = 0.03849736
eigenvalues EBANDS = -2153.15989353
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54448718 eV
energy without entropy = -383.58298454 energy(sigma->0) = -383.55731963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.4768485E-04 (-0.3251081E-06)
number of electron 183.9999965 magnetization
augmentation part 6.1480202 magnetization
Broyden mixing:
rms(total) = 0.22644E-03 rms(broyden)= 0.22618E-03
rms(prec ) = 0.24002E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8600
8.8529 6.1339 4.0405 2.7174 2.5365 2.0077 1.1593 1.1593 1.2061 1.2061
1.3569 1.3569 0.3850 0.3850 1.0705 1.0705 0.8759 0.8759 0.9838 0.9838
0.9414 0.7369 0.7369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.59749598
-Hartree energ DENC = -20597.82298734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08474424
PAW double counting = 18931.10384447 -18786.62651847
entropy T*S EENTRO = 0.03848906
eigenvalues EBANDS = -2153.16130840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54453486 eV
energy without entropy = -383.58302393 energy(sigma->0) = -383.55736455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1158123E-04 (-0.7848162E-07)
number of electron 183.9999965 magnetization
augmentation part 6.1480139 magnetization
Broyden mixing:
rms(total) = 0.97432E-04 rms(broyden)= 0.97287E-04
rms(prec ) = 0.10510E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8430
8.8834 6.2644 4.1630 2.7136 2.5845 1.9977 1.2010 1.2010 1.2304 1.2304
1.3423 1.3423 0.3850 0.3850 1.1057 1.1057 1.0434 1.0434 0.8868 0.8868
0.8816 0.8816 0.7368 0.7368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.59749598
-Hartree energ DENC = -20597.82611852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08485631
PAW double counting = 18931.17469238 -18786.69738659
entropy T*S EENTRO = 0.03849499
eigenvalues EBANDS = -2153.15828659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54454644 eV
energy without entropy = -383.58304143 energy(sigma->0) = -383.55737811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5763763E-05 (-0.8219910E-07)
number of electron 183.9999965 magnetization
augmentation part 6.1480139 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14260.59749598
-Hartree energ DENC = -20597.82650040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08491054
PAW double counting = 18931.20467413 -18786.72737751
entropy T*S EENTRO = 0.03849472
eigenvalues EBANDS = -2153.15795527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54455221 eV
energy without entropy = -383.58304693 energy(sigma->0) = -383.55738378
--------------------------------------------------------------------------------------------------------
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 -57.6047 2 -57.5229 3 -57.9262 4 -57.7083 5 -57.6363
6 -58.0403 7 -93.1684 8 -93.4814 9 -93.2653 10 -92.9766
11 -92.9307 12 -93.2498 13 -93.6075 14 -93.2922 15 -93.0235
16 -93.1691 17 -79.4767 18 -79.8996 19 -80.4169 20 -80.1725
21 -79.5667 22 -79.9296 23 -80.5232 24 -80.2985 25 -72.1352
26 -72.3202 27 -72.4623 28 -72.1521 29 -72.6791 30 -72.3624
31 -41.7073 32 -41.6271 33 -43.5340 34 -41.3336 35 -41.2801
36 -41.3677 37 -41.7210 38 -41.7363 39 -41.6909 40 -44.7700
41 -44.5999 42 -40.0241 43 -39.9244 44 -39.9845 45 -39.9766
46 -39.8891 47 -39.9652 48 -43.0340 49 -43.0496 50 -43.1606
51 -43.1771 52 -41.8350 53 -41.7375 54 -43.6411 55 -41.4646
56 -41.3983 57 -41.4751 58 -41.8246 59 -41.8738 60 -41.8063
61 -44.8339 62 -44.7340 63 -40.0548 64 -40.0231 65 -40.0912
66 -40.0692 67 -40.1004 68 -40.1494 69 -43.3755 70 -43.3537
71 -43.0813 72 -43.0955
E-fermi : -5.3110 XC(G=0): -1.0462 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0826 2.00000
2 -24.9292 2.00000
3 -24.5171 2.00000
4 -24.4246 2.00000
5 -24.2672 2.00000
6 -24.1994 2.00000
7 -23.7390 2.00000
8 -23.6770 2.00000
9 -20.8639 2.00000
10 -20.6490 2.00000
11 -20.5185 2.00000
12 -20.4642 2.00000
13 -19.7941 2.00000
14 -19.6968 2.00000
15 -17.3331 2.00000
16 -17.2215 2.00000
17 -16.8372 2.00000
18 -16.7377 2.00000
19 -16.4403 2.00000
20 -16.3488 2.00000
21 -13.7517 2.00000
22 -13.7256 2.00000
23 -13.4695 2.00000
24 -13.3337 2.00000
25 -13.0157 2.00000
26 -12.9410 2.00000
27 -12.5503 2.00000
28 -12.4243 2.00000
29 -12.4106 2.00000
30 -12.3160 2.00000
31 -11.8300 2.00000
32 -11.7571 2.00000
33 -11.7418 2.00000
34 -11.5792 2.00000
35 -11.4969 2.00000
36 -11.4430 2.00000
37 -10.7253 2.00000
38 -10.6146 2.00000
39 -10.3256 2.00000
40 -10.2210 2.00000
41 -10.0396 2.00000
42 -9.9852 2.00000
43 -9.8899 2.00000
44 -9.8054 2.00000
45 -9.7960 2.00000
46 -9.7678 2.00000
47 -9.7036 2.00000
48 -9.6227 2.00000
49 -9.5721 2.00000
50 -9.5043 2.00000
51 -9.3677 2.00000
52 -9.3267 2.00000
53 -9.2921 2.00000
54 -9.1771 2.00000
55 -9.1637 2.00000
56 -9.1026 2.00000
57 -8.8476 2.00000
58 -8.7935 2.00000
59 -8.7516 2.00000
60 -8.7147 2.00000
61 -8.6371 2.00000
62 -8.4730 2.00000
63 -8.3171 2.00000
64 -8.2398 2.00000
65 -8.2225 2.00000
66 -8.1387 2.00000
67 -8.0299 2.00000
68 -8.0275 2.00000
69 -7.8663 2.00000
70 -7.7905 2.00000
71 -7.7442 2.00000
72 -7.5418 2.00000
73 -7.4895 2.00000
74 -7.4009 2.00000
75 -7.3230 2.00000
76 -7.2301 2.00000
77 -7.2059 2.00000
78 -7.1264 2.00000
79 -7.0909 2.00000
80 -7.0022 2.00000
81 -6.8843 2.00000
82 -6.8502 2.00000
83 -6.7197 2.00000
84 -6.6776 2.00000
85 -6.2669 2.00000
86 -6.2295 2.00000
87 -6.0530 2.00000
88 -6.0264 2.00001
89 -5.8531 2.00086
90 -5.5386 2.06830
91 -5.4933 2.02666
92 -5.4467 1.90418
93 -0.9416 -0.00000
94 -0.7517 -0.00000
95 -0.5417 -0.00000
96 -0.4521 -0.00000
97 -0.2948 -0.00000
98 -0.2675 -0.00000
99 -0.1215 -0.00000
100 -0.0642 -0.00000
101 0.0255 0.00000
102 0.1899 0.00000
103 0.2181 0.00000
104 0.2418 0.00000
105 0.2904 0.00000
106 0.3433 0.00000
107 0.3909 0.00000
108 0.4330 0.00000
109 0.4617 0.00000
110 0.4720 0.00000
111 0.5240 0.00000
112 0.5848 0.00000
113 0.6024 0.00000
114 0.6545 0.00000
115 0.7059 0.00000
116 0.7146 0.00000
117 0.7403 0.00000
118 0.7699 0.00000
119 0.8013 0.00000
120 0.8249 0.00000
121 0.8464 0.00000
122 0.8710 0.00000
123 0.9159 0.00000
124 0.9224 0.00000
125 0.9901 0.00000
126 1.0112 0.00000
127 1.0608 0.00000
128 1.0648 0.00000
129 1.0917 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 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.000 -0.001 8.447 0.005 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.264 -3.079 0.019 -0.193 -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
-0.193 0.155 -0.005 1.600 -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 2995.59838 5398.22369 5866.76293 961.82498 1028.58564 -827.18832
Hartree 5087.15612 7419.33297 8091.32728 728.41493 866.25842 -787.29214
E(xc) -724.00115 -723.55407 -724.02413 0.72532 0.39964 0.01235
Local -10063.71443-14779.67502-15962.66704 -1647.68797 -1881.96516 1627.02372
n-local -63.58972 -63.55302 -66.28906 0.20808 0.58818 1.05155
augment 10.07734 9.30669 11.92289 -2.13571 -0.59542 -0.49564
Kinetic 2734.13218 2715.94561 2758.83412 -41.27423 -12.98633 -13.09257
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.5785268 -11.2104118 -11.3702624 0.0753989 0.2849638 0.0189492
in kB -2.0612059 -1.9956742 -2.0241307 0.0134225 0.0507292 0.0033733
external PRESSURE = -2.0270036 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
-----------------------------------------------------------------------------------------------
0.822E+02 -.150E+02 0.117E+03 -.809E+02 0.148E+02 -.113E+03 -.132E+01 0.190E+00 -.336E+01 0.106E-03 0.802E-05 0.254E-04
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0.206E+02 0.347E+02 0.648E+02 -.242E+02 -.402E+02 -.680E+02 0.351E+01 0.542E+01 0.319E+01 -.448E-04 -.212E-04 -.212E-04
-.885E+02 -.236E+02 0.527E+02 0.952E+02 0.242E+02 -.553E+02 -.670E+01 -.555E+00 0.258E+01 0.263E-05 -.315E-05 -.545E-05
-.774E+02 0.420E+02 -.380E+02 0.818E+02 -.472E+02 0.400E+02 -.449E+01 0.521E+01 -.202E+01 0.216E-05 -.349E-04 -.196E-04
-.664E+02 -.724E+02 0.137E+02 0.700E+02 0.779E+02 -.164E+02 -.356E+01 -.557E+01 0.276E+01 -.853E-05 0.106E-04 -.371E-04
-----------------------------------------------------------------------------------------------
-.434E+02 0.223E+02 0.918E+02 -.284E-13 0.114E-12 -.327E-12 0.434E+02 -.222E+02 -.918E+02 -.138E-02 -.135E-03 -.330E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.47795 11.19802 6.32433 0.013198 0.005807 -0.001608
10.85587 9.01866 8.52108 0.009711 -0.002101 0.002949
13.60733 10.88836 6.16741 0.011641 0.003922 -0.000673
17.78089 6.45515 4.65365 0.005827 0.006157 0.004668
15.85992 7.30053 6.95787 0.009394 0.003890 0.006973
15.47530 4.46134 4.03042 0.001851 0.006027 0.002251
9.90686 10.53797 7.99017 -0.044330 -0.025411 -0.004263
12.13520 12.04036 6.26155 -0.041266 -0.003453 -0.002820
6.74935 10.21048 8.33026 -0.036641 -0.028125 0.011379
5.07874 8.54895 10.17942 -0.000262 0.016878 -0.010047
6.62799 7.23583 7.84273 -0.005522 0.008388 -0.014702
17.63760 7.12654 6.40837 -0.010087 -0.025694 -0.006079
17.30236 4.67342 4.38501 -0.010392 0.002112 -0.000992
19.62891 9.52423 6.91351 0.009180 -0.011723 0.031681
19.35149 11.69677 8.97416 0.200814 0.075224 0.097664
18.44753 12.21893 6.12737 -0.071282 0.002961 0.259893
10.00403 11.74341 9.11915 0.009870 0.004863 0.001059
8.31923 10.09819 7.87114 0.031634 0.013061 -0.006608
12.18313 12.92880 7.68799 0.015870 -0.008270 -0.005139
12.14482 13.05813 4.94475 0.002586 0.020459 0.001489
18.49638 6.14508 7.42876 0.000270 0.000452 0.001414
18.31704 8.62725 6.48375 0.008206 0.023488 -0.005975
17.76082 3.90080 5.79909 0.006706 0.001501 -0.000638
18.19390 3.93350 3.18669 0.002881 -0.000570 0.005706
6.15983 8.63606 8.80175 0.006050 0.001334 -0.000827
6.66453 7.48315 6.13847 0.001559 0.010879 -0.000171
3.65355 9.51566 10.07170 -0.001376 0.007889 0.010706
19.16412 11.14585 7.31971 -0.051213 -0.008112 -0.156833
18.77720 11.83809 4.48376 0.056677 -0.044834 -0.063646
20.94225 12.09308 9.51655 -0.083211 -0.023731 0.001980
10.46451 10.38936 5.57382 0.000295 -0.001467 0.001073
9.72998 11.94147 5.99434 -0.000264 -0.006910 0.001730
10.71765 12.38606 8.92331 -0.003232 0.000081 0.001908
10.75626 8.19870 7.79361 -0.001977 -0.001163 0.001248
10.47564 8.65752 9.48864 0.000797 -0.001107 0.000202
11.92724 9.23820 8.64548 0.000178 -0.001773 0.000626
14.56074 11.44133 6.15579 0.002254 -0.002077 0.000165
13.56455 10.27656 5.25284 0.003106 -0.000101 0.001888
13.63626 10.20512 7.02888 0.000942 -0.006769 0.005525
12.94086 13.51489 7.84229 -0.008627 0.001497 0.001545
12.99508 13.23432 4.51318 -0.001363 -0.000553 -0.003924
6.57567 11.12336 9.50048 0.004504 0.003245 -0.002632
5.98358 10.74133 7.16481 0.003792 0.004719 -0.005005
4.69199 7.11505 10.30142 0.003402 -0.004635 0.003373
5.76981 9.03573 11.40793 0.002211 0.002742 0.003747
8.00575 6.80205 8.21636 0.001667 -0.002884 -0.003364
5.63395 6.16747 8.14684 0.000385 -0.001155 0.002207
7.45753 7.96318 5.71938 -0.001666 -0.000126 0.000895
5.81028 7.69646 5.62837 0.000367 0.001310 0.002976
3.64761 10.46738 10.42843 0.003997 0.001513 -0.001166
2.97334 9.39696 9.32525 0.002966 -0.002398 0.000617
17.19843 7.09052 3.96452 -0.001565 0.000205 -0.002732
18.84071 6.55807 4.35981 0.000421 -0.001413 -0.000495
18.44985 5.20228 7.16652 0.000921 0.002992 -0.001818
15.28646 7.96005 6.28953 -0.010306 0.010340 -0.007603
15.82349 7.73013 7.97064 -0.003052 -0.001824 -0.002616
15.35632 6.32235 6.99361 -0.001354 0.001433 -0.004591
15.19519 3.39928 3.96057 0.003304 -0.003791 0.002546
15.19839 4.94500 3.07977 -0.002332 -0.005357 0.005101
14.86262 4.91992 4.82132 0.002914 -0.006200 0.001491
17.84051 2.93387 5.76539 0.008275 0.000897 -0.001600
17.79763 3.85327 2.30588 0.000196 0.001233 -0.004330
20.28911 8.94793 8.12319 -0.001499 0.002943 -0.009617
20.58091 9.51565 5.76386 -0.006472 0.004925 -0.006550
18.53337 12.94199 9.07627 -0.020187 -0.004868 -0.013811
18.86773 10.63854 9.90468 -0.015586 -0.011331 -0.021566
16.95545 12.20064 6.25013 0.014989 0.006516 -0.019458
18.95539 13.59445 6.40799 0.009120 -0.000917 -0.034104
18.28958 11.06314 4.04100 -0.028122 -0.010491 -0.026919
19.72767 11.90426 4.12658 0.019279 0.001887 -0.020125
21.58321 11.34997 9.78739 -0.018309 0.020981 -0.013837
21.45056 12.87615 9.11059 -0.012713 -0.023422 0.010211
-----------------------------------------------------------------------------------
total drift: -0.001355 0.032010 0.015533
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5445522071 eV
energy without entropy= -383.5830469251 energy(sigma->0) = -383.55738378
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.491 0.013 2.176
5 0.672 1.505 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 0.317 1.948
9 0.674 0.965 0.272 1.912
10 0.678 0.982 0.237 1.898
11 0.679 0.980 0.235 1.895
12 0.667 0.959 0.335 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.913
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.238 1.896
17 1.245 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.943 0.011 4.199
21 1.245 2.946 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.964 2.236 0.014 3.214
30 0.963 2.235 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 0.152
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 91.90
total amount of memory used by VASP MPI-rank0 1508446. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. 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): 297.677
User time (sec): 293.263
System time (sec): 4.415
Elapsed time (sec): 297.928
Maximum memory used (kb): 2840152.
Average memory used (kb): N/A
Minor page faults: 236198
Major page faults: 0
Voluntary context switches: 4691