iterations/neb0_image01_iter11_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 00:55:24
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- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.516 0.223 0.269- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.330 0.527 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.404 0.602 0.417- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.225 0.510 0.555- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.169 0.427 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.221 0.362 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.588 0.356 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.577 0.234 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.654 0.476 0.461- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.645 0.585 0.598- 66 1.49 65 1.50 30 1.72 28 1.76
16 0.615 0.611 0.409- 68 1.49 67 1.49 29 1.73 28 1.75
17 0.333 0.587 0.608- 33 0.98 7 1.65
18 0.277 0.505 0.525- 9 1.64 7 1.65
19 0.406 0.646 0.513- 40 0.97 8 1.68
20 0.405 0.653 0.330- 41 0.97 8 1.66
21 0.617 0.307 0.495- 54 0.98 12 1.66
22 0.611 0.431 0.432- 14 1.65 12 1.65
23 0.592 0.195 0.387- 61 0.97 13 1.68
24 0.606 0.197 0.212- 62 0.97 13 1.67
25 0.205 0.432 0.587- 9 1.75 10 1.75 11 1.76
26 0.222 0.374 0.409- 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 0.592 0.299- 69 1.02 70 1.02 16 1.73
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 0.321- 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 1.50
66 0.629 0.532 0.660- 15 1.49
67 0.565 0.610 0.417- 16 1.49
68 0.632 0.680 0.427- 16 1.49
69 0.610 0.553 0.269- 29 1.02
70 0.658 0.595 0.275- 29 1.02
71 0.719 0.568 0.652- 30 1.02
72 0.715 0.644 0.607- 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)
0.349253170 0.559867100 0.421640710
0.361873510 0.450905270 0.568090920
0.453579340 0.544433230 0.411182780
0.592701930 0.322773890 0.310237820
0.528660780 0.365069400 0.463831830
0.515842240 0.223064070 0.268723680
0.330168810 0.526819630 0.532670390
0.404444380 0.602019360 0.417355740
0.224910180 0.510463050 0.555355640
0.169298530 0.427494670 0.678645900
0.220936140 0.361750890 0.522748720
0.587928560 0.356326410 0.427194560
0.576732130 0.233708940 0.292339290
0.654300370 0.476215930 0.460877520
0.645311390 0.584926300 0.598312090
0.614785420 0.610915590 0.409147690
0.333488770 0.587129240 0.607915080
0.277251170 0.504952930 0.524710030
0.406148360 0.646337320 0.512508470
0.404817320 0.653083890 0.329707430
0.616541740 0.307258170 0.495277000
0.610567420 0.431379000 0.432226520
0.592060800 0.195058490 0.386582690
0.606456550 0.196670060 0.212477270
0.205337060 0.431746080 0.586788600
0.222142680 0.374275760 0.409228470
0.121778790 0.475827290 0.671514280
0.638794000 0.557233890 0.487931220
0.625987960 0.591697850 0.299196260
0.698058980 0.604677720 0.634653930
0.348826140 0.519456090 0.371596710
0.324320270 0.597011730 0.399635090
0.357251460 0.619300260 0.594881820
0.358538740 0.409911420 0.519596850
0.349200110 0.432852930 0.632592790
0.397586140 0.461901600 0.576369830
0.485379660 0.572058030 0.410391180
0.452182030 0.513823470 0.350219610
0.454550320 0.510222380 0.468613570
0.431328720 0.675768560 0.522819380
0.433161240 0.661694320 0.300841660
0.219208440 0.556166110 0.633330750
0.199469710 0.537082850 0.477612850
0.156426890 0.355762310 0.686793600
0.192347340 0.451814830 0.760539200
0.266852510 0.340091600 0.547711320
0.187802000 0.308375280 0.543130860
0.248599130 0.398170030 0.381263390
0.193659580 0.384842640 0.375219190
0.121607920 0.523428790 0.695232510
0.099127370 0.469832100 0.621702540
0.573280500 0.354532110 0.264290550
0.628029210 0.327899720 0.290650570
0.615001790 0.260122500 0.477741570
0.509518590 0.398060280 0.419275380
0.527432270 0.386506110 0.531376590
0.511869590 0.316153140 0.466183420
0.506533280 0.169950740 0.264076890
0.506590490 0.247216470 0.205358140
0.495428140 0.245953060 0.321470400
0.594739620 0.146710880 0.384332130
0.593266700 0.192686560 0.153719330
0.676315400 0.447421970 0.541544620
0.686000470 0.475795330 0.384236440
0.617749830 0.647004700 0.604957590
0.628910720 0.531944820 0.660005210
0.565100730 0.610117210 0.416579290
0.631884710 0.679757490 0.426955030
0.609578560 0.553194340 0.269245580
0.657619990 0.595180940 0.274985990
0.719412390 0.567526460 0.652465210
0.714984800 0.643742740 0.607469170
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)
0.34925317 0.55986710 0.42164071
0.36187351 0.45090527 0.56809092
0.45357934 0.54443323 0.41118278
0.59270193 0.32277389 0.31023782
0.52866078 0.36506940 0.46383183
0.51584224 0.22306407 0.26872368
0.33016881 0.52681963 0.53267039
0.40444438 0.60201936 0.41735574
0.22491018 0.51046305 0.55535564
0.16929853 0.42749467 0.67864590
0.22093614 0.36175089 0.52274872
0.58792856 0.35632641 0.42719456
0.57673213 0.23370894 0.29233929
0.65430037 0.47621593 0.46087752
0.64531139 0.58492630 0.59831209
0.61478542 0.61091559 0.40914769
0.33348877 0.58712924 0.60791508
0.27725117 0.50495293 0.52471003
0.40614836 0.64633732 0.51250847
0.40481732 0.65308389 0.32970743
0.61654174 0.30725817 0.49527700
0.61056742 0.43137900 0.43222652
0.59206080 0.19505849 0.38658269
0.60645655 0.19667006 0.21247727
0.20533706 0.43174608 0.58678860
0.22214268 0.37427576 0.40922847
0.12177879 0.47582729 0.67151428
0.63879400 0.55723389 0.48793122
0.62598796 0.59169785 0.29919626
0.69805898 0.60467772 0.63465393
0.34882614 0.51945609 0.37159671
0.32432027 0.59701173 0.39963509
0.35725146 0.61930026 0.59488182
0.35853874 0.40991142 0.51959685
0.34920011 0.43285293 0.63259279
0.39758614 0.46190160 0.57636983
0.48537966 0.57205803 0.41039118
0.45218203 0.51382347 0.35021961
0.45455032 0.51022238 0.46861357
0.43132872 0.67576856 0.52281938
0.43316124 0.66169432 0.30084166
0.21920844 0.55616611 0.63333075
0.19946971 0.53708285 0.47761285
0.15642689 0.35576231 0.68679360
0.19234734 0.45181483 0.76053920
0.26685251 0.34009160 0.54771132
0.18780200 0.30837528 0.54313086
0.24859913 0.39817003 0.38126339
0.19365958 0.38484264 0.37521919
0.12160792 0.52342879 0.69523251
0.09912737 0.46983210 0.62170254
0.57328050 0.35453211 0.26429055
0.62802921 0.32789972 0.29065057
0.61500179 0.26012250 0.47774157
0.50951859 0.39806028 0.41927538
0.52743227 0.38650611 0.53137659
0.51186959 0.31615314 0.46618342
0.50653328 0.16995074 0.26407689
0.50659049 0.24721647 0.20535814
0.49542814 0.24595306 0.32147040
0.59473962 0.14671088 0.38433213
0.59326670 0.19268656 0.15371933
0.67631540 0.44742197 0.54154462
0.68600047 0.47579533 0.38423644
0.61774983 0.64700470 0.60495759
0.62891072 0.53194482 0.66000521
0.56510073 0.61011721 0.41657929
0.63188471 0.67975749 0.42695503
0.60957856 0.55319434 0.26924558
0.65761999 0.59518094 0.27498599
0.71941239 0.56752646 0.65246521
0.71498480 0.64374274 0.60746917
position of ions in cartesian coordinates (Angst):
10.47759510 11.19734200 6.32461065
10.85620530 9.01810540 8.52136380
13.60738020 10.88866460 6.16774170
17.78105790 6.45547780 4.65356730
15.85982340 7.30138800 6.95747745
15.47526720 4.46128140 4.03085520
9.90506430 10.53639260 7.99005585
12.13333140 12.04038720 6.26033610
6.74730540 10.20926100 8.33033460
5.07895590 8.54989340 10.17968850
6.62808420 7.23501780 7.84123080
17.63785680 7.12652820 6.40791840
17.30196390 4.67417880 4.38508935
19.62901110 9.52431860 6.91316280
19.35934170 11.69852600 8.97468135
18.44356260 12.21831180 6.13721535
10.00466310 11.74258480 9.11872620
8.31753510 10.09905860 7.87065045
12.18445080 12.92674640 7.68762705
12.14451960 13.06167780 4.94561145
18.49625220 6.14516340 7.42915500
18.31702260 8.62758000 6.48339780
17.76182400 3.90116980 5.79874035
18.19369650 3.93340120 3.18715905
6.16011180 8.63492160 8.80182900
6.66428040 7.48551520 6.13842705
3.65336370 9.51654580 10.07271420
19.16382000 11.14467780 7.31896830
18.77963880 11.83395700 4.48794390
20.94176940 12.09355440 9.51980895
10.46478420 10.38912180 5.57395065
9.72960810 11.94023460 5.99452635
10.71754380 12.38600520 8.92322730
10.75616220 8.19822840 7.79395275
10.47600330 8.65705860 9.48889185
11.92758420 9.23803200 8.64554745
14.56138980 11.44116060 6.15586770
13.56546090 10.27646940 5.25329415
13.63650960 10.20444760 7.02920355
12.93986160 13.51537120 7.84229070
12.99483720 13.23388640 4.51262490
6.57625320 11.12332220 9.49996125
5.98409130 10.74165700 7.16419275
4.69280670 7.11524620 10.30190400
5.77042020 9.03629660 11.40808800
8.00557530 6.80183200 8.21566980
5.63406000 6.16750560 8.14696290
7.45797390 7.96340060 5.71895085
5.80978740 7.69685280 5.62828785
3.64823760 10.46857580 10.42848765
2.97382110 9.39664200 9.32553810
17.19841500 7.09064220 3.96435825
18.84087630 6.55799440 4.35975855
18.45005370 5.20245000 7.16612355
15.28555770 7.96120560 6.28913070
15.82296810 7.73012220 7.97064885
15.35608770 6.32306280 6.99275130
15.19599840 3.39901480 3.96115335
15.19771470 4.94432940 3.08037210
14.86284420 4.91906120 4.82205600
17.84218860 2.93421760 5.76498195
17.79800100 3.85373120 2.30578995
20.28946200 8.94843940 8.12316930
20.58001410 9.51590660 5.76354660
18.53249490 12.94009400 9.07436385
18.86732160 10.63889640 9.90007815
16.95302190 12.20234420 6.24868935
18.95654130 13.59514980 6.40432545
18.28735680 11.06388680 4.03868370
19.72859970 11.90361880 4.12478985
21.58237170 11.35052920 9.78697815
21.44954400 12.87485480 9.11203755
--------------------------------------------------------------------------------------------------------
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 4255 (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) : 0.1616732E+04 (-0.4227508E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.44034934
-Hartree energ DENC = -19780.05145884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60574689
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02168944
eigenvalues EBANDS = -934.09134575
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1616.73155438 eV
energy without entropy = 1616.75324383 energy(sigma->0) = 1616.73878420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320546E+04 (-0.1243396E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.44034934
-Hartree energ DENC = -19780.05145884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60574689
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05098372
eigenvalues EBANDS = -2254.71007817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.18549512 eV
energy without entropy = 296.13451141 energy(sigma->0) = 296.16850055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6542403E+03 (-0.6506841E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.44034934
-Hartree energ DENC = -19780.05145884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60574689
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01576272
eigenvalues EBANDS = -2908.91513743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.05478514 eV
energy without entropy = -358.07054786 energy(sigma->0) = -358.06003938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7546195E+02 (-0.7515870E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.44034934
-Hartree energ DENC = -19780.05145884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60574689
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03052200
eigenvalues EBANDS = -2984.39184768
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51673611 eV
energy without entropy = -433.54725810 energy(sigma->0) = -433.52691011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1711440E+01 (-0.1708565E+01)
number of electron 183.9999972 magnetization
augmentation part 8.2945663 magnetization
Broyden mixing:
rms(total) = 0.42657E+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 = 14261.44034934
-Hartree energ DENC = -19780.05145884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60574689
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03074510
eigenvalues EBANDS = -2986.10351114
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.22817647 eV
energy without entropy = -435.25892157 energy(sigma->0) = -435.23842483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4608249E+02 (-0.1504515E+02)
number of electron 183.9999970 magnetization
augmentation part 6.3962421 magnetization
Broyden mixing:
rms(total) = 0.20824E+01 rms(broyden)= 0.20816E+01
rms(prec ) = 0.21204E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1491
1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.44034934
-Hartree energ DENC = -20207.04069628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95544764
PAW double counting = 10126.71382487 -9981.23167552
entropy T*S EENTRO = 0.04474454
eigenvalues EBANDS = -2533.26938657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.14568639 eV
energy without entropy = -389.19043092 energy(sigma->0) = -389.16060123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3524928E+01 (-0.1246160E+01)
number of electron 183.9999969 magnetization
augmentation part 6.1025361 magnetization
Broyden mixing:
rms(total) = 0.10421E+01 rms(broyden)= 0.10418E+01
rms(prec ) = 0.10674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
1.2882 1.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.44034934
-Hartree energ DENC = -20347.39107559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.17697400
PAW double counting = 15028.90081182 -14884.13802735
entropy T*S EENTRO = 0.04714444
eigenvalues EBANDS = -2396.89864089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62075863 eV
energy without entropy = -385.66790307 energy(sigma->0) = -385.63647345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1448360E+01 (-0.2611516E+00)
number of electron 183.9999970 magnetization
augmentation part 6.1971606 magnetization
Broyden mixing:
rms(total) = 0.42947E+00 rms(broyden)= 0.42940E+00
rms(prec ) = 0.44806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4707
2.2659 1.0731 1.0731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.44034934
-Hartree energ DENC = -20418.12551074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.18828350
PAW double counting = 17253.59199077 -17109.03999267
entropy T*S EENTRO = 0.01754391
eigenvalues EBANDS = -2328.48676831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.17239861 eV
energy without entropy = -384.18994251 energy(sigma->0) = -384.17824658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5840942E+00 (-0.6245567E-01)
number of electron 183.9999971 magnetization
augmentation part 6.1696065 magnetization
Broyden mixing:
rms(total) = 0.10508E+00 rms(broyden)= 0.10497E+00
rms(prec ) = 0.12484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4084
2.2646 1.0426 1.0426 1.2839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.44034934
-Hartree energ DENC = -20498.32798816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.37724022
PAW double counting = 18924.95668830 -18780.70233596
entropy T*S EENTRO = 0.03775356
eigenvalues EBANDS = -2251.61171734
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58830443 eV
energy without entropy = -383.62605800 energy(sigma->0) = -383.60088896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.4156035E-01 (-0.4740088E-01)
number of electron 183.9999970 magnetization
augmentation part 6.1555012 magnetization
Broyden mixing:
rms(total) = 0.11768E+00 rms(broyden)= 0.11740E+00
rms(prec ) = 0.13488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2018
2.2708 1.2986 1.0143 1.0143 0.4112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.44034934
-Hartree energ DENC = -20521.15974443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.00053913
PAW double counting = 18995.68136442 -18851.37762068
entropy T*S EENTRO = 0.03828443
eigenvalues EBANDS = -2229.41162189
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54674408 eV
energy without entropy = -383.58502852 energy(sigma->0) = -383.55950556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2972731E-01 (-0.1588027E-01)
number of electron 183.9999971 magnetization
augmentation part 6.1546449 magnetization
Broyden mixing:
rms(total) = 0.75655E-01 rms(broyden)= 0.75410E-01
rms(prec ) = 0.89263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0957
2.2756 1.3010 0.9519 0.9519 0.7173 0.3763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.44034934
-Hartree energ DENC = -20525.29570785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08652099
PAW double counting = 19001.64823531 -18857.32718612
entropy T*S EENTRO = 0.04468032
eigenvalues EBANDS = -2225.35561436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51701677 eV
energy without entropy = -383.56169709 energy(sigma->0) = -383.53191021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.8322111E-02 (-0.6635205E-02)
number of electron 183.9999971 magnetization
augmentation part 6.1544377 magnetization
Broyden mixing:
rms(total) = 0.57116E-01 rms(broyden)= 0.57018E-01
rms(prec ) = 0.71709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1603
2.0998 2.0998 1.0980 1.0980 0.6637 0.6637 0.3988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.44034934
-Hartree energ DENC = -20531.82501868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21482113
PAW double counting = 19005.16836680 -18860.82216410
entropy T*S EENTRO = 0.04474226
eigenvalues EBANDS = -2218.97149701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50869466 eV
energy without entropy = -383.55343693 energy(sigma->0) = -383.52360875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1607848E-01 (-0.9453034E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1552552 magnetization
Broyden mixing:
rms(total) = 0.55165E-01 rms(broyden)= 0.54955E-01
rms(prec ) = 0.65809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1784
2.3617 2.3617 1.1255 1.1255 0.8396 0.8396 0.3867 0.3867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.44034934
-Hartree energ DENC = -20550.07099802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52012459
PAW double counting = 18972.31483347 -18827.89721834
entropy T*S EENTRO = 0.04648464
eigenvalues EBANDS = -2201.08789744
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49261618 eV
energy without entropy = -383.53910082 energy(sigma->0) = -383.50811106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.7922880E-02 (-0.5026721E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1530677 magnetization
Broyden mixing:
rms(total) = 0.22515E-01 rms(broyden)= 0.22316E-01
rms(prec ) = 0.32627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1956
2.6834 2.6834 1.0674 1.0674 0.8874 0.8874 0.6637 0.4598 0.3609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.44034934
-Hartree energ DENC = -20562.09960163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.74903805
PAW double counting = 18973.15038253 -18828.70970877
entropy T*S EENTRO = 0.04797038
eigenvalues EBANDS = -2189.30482880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48469330 eV
energy without entropy = -383.53266368 energy(sigma->0) = -383.50068343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.2403182E-02 (-0.8806999E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1509391 magnetization
Broyden mixing:
rms(total) = 0.20553E-01 rms(broyden)= 0.20523E-01
rms(prec ) = 0.27461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2245
3.0238 2.5498 1.0223 1.0223 1.1550 1.1550 1.0114 0.4789 0.4789 0.3472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.44034934
-Hartree energ DENC = -20573.33833646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.92937699
PAW double counting = 18960.02687728 -18815.56668388
entropy T*S EENTRO = 0.04971523
eigenvalues EBANDS = -2178.27010058
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48709648 eV
energy without entropy = -383.53681171 energy(sigma->0) = -383.50366823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.9053394E-02 (-0.4052073E-03)
number of electron 183.9999970 magnetization
augmentation part 6.1497164 magnetization
Broyden mixing:
rms(total) = 0.13556E-01 rms(broyden)= 0.13529E-01
rms(prec ) = 0.19234E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3290
3.5126 2.5744 2.0253 0.9882 0.9882 1.1074 1.1074 0.9964 0.4860 0.4860
0.3473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.44034934
-Hartree energ DENC = -20580.44034903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99519008
PAW double counting = 18946.78355486 -18802.31712453
entropy T*S EENTRO = 0.05134224
eigenvalues EBANDS = -2171.25081842
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49614987 eV
energy without entropy = -383.54749211 energy(sigma->0) = -383.51326395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1743391E-01 (-0.1310220E-02)
number of electron 183.9999971 magnetization
augmentation part 6.1486767 magnetization
Broyden mixing:
rms(total) = 0.25590E-01 rms(broyden)= 0.25538E-01
rms(prec ) = 0.28513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2572
3.7143 2.5716 2.0303 1.2040 0.9507 0.9507 0.9941 0.9941 0.4852 0.4852
0.3530 0.3530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.44034934
-Hartree energ DENC = -20591.17056648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07785379
PAW double counting = 18929.79337251 -18785.32394876
entropy T*S EENTRO = 0.05063326
eigenvalues EBANDS = -2160.62298304
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51358379 eV
energy without entropy = -383.56421704 energy(sigma->0) = -383.53046154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5529006E-03 (-0.4036726E-03)
number of electron 183.9999971 magnetization
augmentation part 6.1488250 magnetization
Broyden mixing:
rms(total) = 0.13150E-01 rms(broyden)= 0.13133E-01
rms(prec ) = 0.15143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2390
4.0034 2.5620 2.1399 1.1382 0.9442 0.9442 1.0128 1.0128 0.4884 0.4884
0.3489 0.5116 0.5116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.44034934
-Hartree energ DENC = -20592.22052199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08607578
PAW double counting = 18927.71151196 -18783.24096127
entropy T*S EENTRO = 0.05124917
eigenvalues EBANDS = -2159.58354526
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51413669 eV
energy without entropy = -383.56538585 energy(sigma->0) = -383.53121974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.4137461E-02 (-0.5349585E-04)
number of electron 183.9999971 magnetization
augmentation part 6.1486334 magnetization
Broyden mixing:
rms(total) = 0.97185E-02 rms(broyden)= 0.97152E-02
rms(prec ) = 0.11534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3302
4.7863 2.4726 2.4557 1.1703 1.1703 1.1256 1.0691 1.0691 0.7905 0.7905
0.4837 0.4837 0.3505 0.4044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.44034934
-Hartree energ DENC = -20594.04843025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09586161
PAW double counting = 18928.37829140 -18783.90706315
entropy T*S EENTRO = 0.05127754
eigenvalues EBANDS = -2157.77026623
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51827415 eV
energy without entropy = -383.56955169 energy(sigma->0) = -383.53536666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7509325E-02 (-0.6194331E-04)
number of electron 183.9999971 magnetization
augmentation part 6.1484926 magnetization
Broyden mixing:
rms(total) = 0.61480E-02 rms(broyden)= 0.61449E-02
rms(prec ) = 0.73966E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3664
5.3354 2.5724 2.1869 1.4103 1.2834 1.2834 1.0698 1.0698 0.8825 0.8323
0.8323 0.4847 0.4847 0.3500 0.4179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.44034934
-Hartree energ DENC = -20596.98225237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10884169
PAW double counting = 18930.67368543 -18786.20130067
entropy T*S EENTRO = 0.05144646
eigenvalues EBANDS = -2154.85825894
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52578347 eV
energy without entropy = -383.57722993 energy(sigma->0) = -383.54293229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7096808E-02 (-0.5321841E-04)
number of electron 183.9999970 magnetization
augmentation part 6.1485700 magnetization
Broyden mixing:
rms(total) = 0.36901E-02 rms(broyden)= 0.36826E-02
rms(prec ) = 0.46255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4662
6.2383 2.8234 2.2917 2.2917 1.1363 1.1363 1.0458 1.0458 1.1450 1.0261
0.7730 0.7730 0.4834 0.4834 0.3501 0.4160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.44034934
-Hartree energ DENC = -20598.69076402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10611410
PAW double counting = 18930.84954100 -18786.37519973
entropy T*S EENTRO = 0.05150068
eigenvalues EBANDS = -2153.15612724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53288028 eV
energy without entropy = -383.58438096 energy(sigma->0) = -383.55004717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.6089728E-02 (-0.3824763E-04)
number of electron 183.9999971 magnetization
augmentation part 6.1485232 magnetization
Broyden mixing:
rms(total) = 0.26194E-02 rms(broyden)= 0.26037E-02
rms(prec ) = 0.30923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4794
6.7311 3.0902 2.2465 2.1477 1.2799 1.2799 1.0983 1.0983 0.9893 0.9893
0.9849 0.7412 0.7412 0.4836 0.4836 0.3501 0.4151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.44034934
-Hartree energ DENC = -20599.86761992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10122885
PAW double counting = 18932.27431323 -18787.79957207
entropy T*S EENTRO = 0.05175302
eigenvalues EBANDS = -2151.98112806
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53897001 eV
energy without entropy = -383.59072303 energy(sigma->0) = -383.55622102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2185571E-02 (-0.1127022E-04)
number of electron 183.9999971 magnetization
augmentation part 6.1485500 magnetization
Broyden mixing:
rms(total) = 0.14394E-02 rms(broyden)= 0.14342E-02
rms(prec ) = 0.18243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5341
7.3722 3.4986 2.2762 1.6737 1.6737 1.5796 1.2471 1.2471 1.0300 1.0300
0.9351 0.7721 0.7721 0.7738 0.4836 0.4836 0.3501 0.4150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.44034934
-Hartree energ DENC = -20600.23984136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09835406
PAW double counting = 18932.55028912 -18788.07526370
entropy T*S EENTRO = 0.05157620
eigenvalues EBANDS = -2151.60832484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54115558 eV
energy without entropy = -383.59273178 energy(sigma->0) = -383.55834765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1932539E-02 (-0.9049655E-05)
number of electron 183.9999971 magnetization
augmentation part 6.1485817 magnetization
Broyden mixing:
rms(total) = 0.75712E-03 rms(broyden)= 0.75500E-03
rms(prec ) = 0.97374E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5747
7.7524 3.9080 2.3383 2.3383 1.6302 1.6302 1.0557 1.0557 1.1299 1.1299
0.9860 0.9860 0.7796 0.7796 0.6882 0.4836 0.4836 0.3501 0.4150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.44034934
-Hartree energ DENC = -20600.41446773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09376311
PAW double counting = 18933.26716307 -18788.79191526
entropy T*S EENTRO = 0.05161925
eigenvalues EBANDS = -2151.43130549
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54308812 eV
energy without entropy = -383.59470737 energy(sigma->0) = -383.56029454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.8618757E-03 (-0.3915957E-05)
number of electron 183.9999971 magnetization
augmentation part 6.1485462 magnetization
Broyden mixing:
rms(total) = 0.84602E-03 rms(broyden)= 0.84488E-03
rms(prec ) = 0.97489E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6298
8.0748 4.3400 2.5357 2.5357 1.6831 1.6831 1.2363 1.2363 1.2007 1.2007
0.9777 0.9777 0.9405 0.7511 0.7511 0.7396 0.4835 0.4835 0.3501 0.4150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.44034934
-Hartree energ DENC = -20600.48664416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09257690
PAW double counting = 18934.08458810 -18789.60934842
entropy T*S EENTRO = 0.05165715
eigenvalues EBANDS = -2151.35883451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54394999 eV
energy without entropy = -383.59560715 energy(sigma->0) = -383.56116905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5941401E-03 (-0.2533295E-05)
number of electron 183.9999971 magnetization
augmentation part 6.1484980 magnetization
Broyden mixing:
rms(total) = 0.44774E-03 rms(broyden)= 0.44746E-03
rms(prec ) = 0.53313E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6675
8.4056 4.9597 2.6393 2.6393 2.0603 1.4241 1.4241 1.3909 1.0994 1.0994
1.0244 1.0244 0.9123 0.9123 0.7605 0.7605 0.7493 0.4835 0.4835 0.3501
0.4150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.44034934
-Hartree energ DENC = -20600.51240600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09134974
PAW double counting = 18933.74431934 -18789.26911023
entropy T*S EENTRO = 0.05164054
eigenvalues EBANDS = -2151.33239246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54454413 eV
energy without entropy = -383.59618467 energy(sigma->0) = -383.56175765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1987748E-03 (-0.7752568E-06)
number of electron 183.9999971 magnetization
augmentation part 6.1484689 magnetization
Broyden mixing:
rms(total) = 0.34511E-03 rms(broyden)= 0.34422E-03
rms(prec ) = 0.39016E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6591
8.4458 5.0946 2.6561 2.6561 1.8196 1.8196 1.3359 1.3359 1.1800 1.1800
0.9943 0.9943 1.0160 1.0160 0.9684 0.7608 0.7608 0.7345 0.4835 0.4835
0.3501 0.4150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.44034934
-Hartree energ DENC = -20600.53585645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09136372
PAW double counting = 18933.75075191 -18789.27568269
entropy T*S EENTRO = 0.05161912
eigenvalues EBANDS = -2151.30899346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54474291 eV
energy without entropy = -383.59636203 energy(sigma->0) = -383.56194928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8609146E-04 (-0.3163128E-06)
number of electron 183.9999971 magnetization
augmentation part 6.1484531 magnetization
Broyden mixing:
rms(total) = 0.17906E-03 rms(broyden)= 0.17846E-03
rms(prec ) = 0.22461E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7123
8.6413 5.4624 2.9530 2.6406 2.2344 2.2344 1.2937 1.2937 1.2240 1.2240
1.0540 1.0540 1.0202 1.0202 1.0245 1.0245 0.7611 0.7611 0.7296 0.4835
0.4835 0.3501 0.4150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.44034934
-Hartree energ DENC = -20600.54014264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09136369
PAW double counting = 18933.69860157 -18789.22363525
entropy T*S EENTRO = 0.05164103
eigenvalues EBANDS = -2151.30471235
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54482900 eV
energy without entropy = -383.59647003 energy(sigma->0) = -383.56204268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.9114752E-04 (-0.3716522E-06)
number of electron 183.9999971 magnetization
augmentation part 6.1484608 magnetization
Broyden mixing:
rms(total) = 0.21246E-03 rms(broyden)= 0.21214E-03
rms(prec ) = 0.23028E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7214
8.7487 5.6814 3.2158 2.4326 2.4326 2.2481 1.2362 1.2362 1.3558 1.3558
1.3529 1.0886 1.0886 0.9916 0.9916 0.9397 0.9397 0.7597 0.7597 0.7261
0.4835 0.4835 0.3501 0.4150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.44034934
-Hartree energ DENC = -20600.55458400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09145732
PAW double counting = 18933.51922962 -18789.04426599
entropy T*S EENTRO = 0.05163683
eigenvalues EBANDS = -2151.29044887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54492015 eV
energy without entropy = -383.59655698 energy(sigma->0) = -383.56213242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2419656E-04 (-0.1184883E-06)
number of electron 183.9999971 magnetization
augmentation part 6.1484670 magnetization
Broyden mixing:
rms(total) = 0.11888E-03 rms(broyden)= 0.11875E-03
rms(prec ) = 0.13267E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7192
8.8082 5.8225 3.5454 2.4730 2.4730 2.3027 1.2352 1.2352 1.4009 1.4009
1.3529 1.0594 1.0594 1.0037 1.0037 0.9460 0.9460 0.9309 0.7603 0.7603
0.7290 0.4835 0.4835 0.3501 0.4150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.44034934
-Hartree energ DENC = -20600.55434601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09145948
PAW double counting = 18933.46770181 -18788.99269632
entropy T*S EENTRO = 0.05163010
eigenvalues EBANDS = -2151.29074835
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54494434 eV
energy without entropy = -383.59657445 energy(sigma->0) = -383.56215438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1359091E-04 (-0.6925417E-07)
number of electron 183.9999971 magnetization
augmentation part 6.1484761 magnetization
Broyden mixing:
rms(total) = 0.78705E-04 rms(broyden)= 0.78643E-04
rms(prec ) = 0.90170E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7312
8.8965 6.0126 3.8046 2.3755 2.3015 2.3015 1.6266 1.5008 1.5008 1.2854
1.2854 1.1528 1.1528 0.9912 0.9912 1.0347 1.0347 0.8903 0.8903 0.7602
0.7602 0.7300 0.4835 0.4835 0.3501 0.4150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.44034934
-Hartree energ DENC = -20600.55316911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09140668
PAW double counting = 18933.43480625 -18788.95976895
entropy T*S EENTRO = 0.05162832
eigenvalues EBANDS = -2151.29191607
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54495794 eV
energy without entropy = -383.59658626 energy(sigma->0) = -383.56216738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8179475E-05 (-0.2954321E-07)
number of electron 183.9999971 magnetization
augmentation part 6.1484761 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.44034934
-Hartree energ DENC = -20600.55201278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09141666
PAW double counting = 18933.47117462 -18788.99613817
entropy T*S EENTRO = 0.05163161
eigenvalues EBANDS = -2151.29309301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54496612 eV
energy without entropy = -383.59659773 energy(sigma->0) = -383.56217665
--------------------------------------------------------------------------------------------------------
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 -57.6112 2 -57.5369 3 -57.8991 4 -57.6696 5 -57.6014
6 -58.0157 7 -93.1873 8 -93.4713 9 -93.3230 10 -93.0512
11 -93.0037 12 -93.2066 13 -93.5761 14 -93.2231 15 -93.0180
16 -93.0262 17 -79.4833 18 -79.9419 19 -80.3995 20 -80.1584
21 -79.5291 22 -79.8646 23 -80.4921 24 -80.2675 25 -72.2263
26 -72.4051 27 -72.5496 28 -72.0678 29 -72.3633 30 -72.5226
31 -41.7172 32 -41.6383 33 -43.5387 34 -41.3484 35 -41.2956
36 -41.3768 37 -41.6832 38 -41.7055 39 -41.6597 40 -44.7555
41 -44.5830 42 -40.0820 43 -39.9826 44 -40.0475 45 -40.0467
46 -39.9579 47 -40.0375 48 -43.1131 49 -43.1288 50 -43.2387
51 -43.2520 52 -41.7951 53 -41.6991 54 -43.6034 55 -41.4238
56 -41.3625 57 -41.4395 58 -41.8019 59 -41.8528 60 -41.7853
61 -44.8027 62 -44.7015 63 -40.0034 64 -39.9450 65 -40.0682
66 -40.0249 67 -40.0224 68 -40.0075 69 -43.0923 70 -43.0825
71 -43.2210 72 -43.2285
E-fermi : -5.3962 XC(G=0): -1.0459 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0507 2.00000
2 -24.9136 2.00000
3 -24.4841 2.00000
4 -24.4102 2.00000
5 -24.2245 2.00000
6 -24.2156 2.00000
7 -23.6969 2.00000
8 -23.6878 2.00000
9 -20.7308 2.00000
10 -20.7109 2.00000
11 -20.5462 2.00000
12 -20.5195 2.00000
13 -19.7811 2.00000
14 -19.7241 2.00000
15 -17.3037 2.00000
16 -17.2113 2.00000
17 -16.8051 2.00000
18 -16.7298 2.00000
19 -16.4045 2.00000
20 -16.3561 2.00000
21 -13.7562 2.00000
22 -13.7035 2.00000
23 -13.4242 2.00000
24 -13.3422 2.00000
25 -13.0177 2.00000
26 -12.9301 2.00000
27 -12.5185 2.00000
28 -12.4149 2.00000
29 -12.3760 2.00000
30 -12.3624 2.00000
31 -11.7867 2.00000
32 -11.7713 2.00000
33 -11.6526 2.00000
34 -11.6229 2.00000
35 -11.5274 2.00000
36 -11.4771 2.00000
37 -10.6655 2.00000
38 -10.6568 2.00000
39 -10.2866 2.00000
40 -10.2180 2.00000
41 -10.0038 2.00000
42 -9.9750 2.00000
43 -9.8621 2.00000
44 -9.8452 2.00000
45 -9.7809 2.00000
46 -9.7686 2.00000
47 -9.6784 2.00000
48 -9.6144 2.00000
49 -9.4980 2.00000
50 -9.4655 2.00000
51 -9.3872 2.00000
52 -9.3383 2.00000
53 -9.2484 2.00000
54 -9.2002 2.00000
55 -9.1323 2.00000
56 -9.1143 2.00000
57 -8.8379 2.00000
58 -8.8185 2.00000
59 -8.7475 2.00000
60 -8.6609 2.00000
61 -8.5989 2.00000
62 -8.5158 2.00000
63 -8.2910 2.00000
64 -8.2457 2.00000
65 -8.1741 2.00000
66 -8.1637 2.00000
67 -8.0237 2.00000
68 -7.9853 2.00000
69 -7.8353 2.00000
70 -7.7842 2.00000
71 -7.6689 2.00000
72 -7.5962 2.00000
73 -7.4488 2.00000
74 -7.3632 2.00000
75 -7.2947 2.00000
76 -7.2850 2.00000
77 -7.2182 2.00000
78 -7.0805 2.00000
79 -7.0714 2.00000
80 -7.0460 2.00000
81 -6.8813 2.00000
82 -6.8120 2.00000
83 -6.7347 2.00000
84 -6.6353 2.00000
85 -6.3030 2.00000
86 -6.2140 2.00000
87 -6.0423 2.00005
88 -6.0113 2.00012
89 -5.6195 2.06675
90 -5.6188 2.06644
91 -5.5563 1.98046
92 -5.5272 1.88618
93 -0.9103 -0.00000
94 -0.7282 -0.00000
95 -0.4975 -0.00000
96 -0.4750 -0.00000
97 -0.3087 -0.00000
98 -0.2692 -0.00000
99 -0.0971 -0.00000
100 -0.0571 0.00000
101 0.0548 0.00000
102 0.1948 0.00000
103 0.2341 0.00000
104 0.2580 0.00000
105 0.3019 0.00000
106 0.3526 0.00000
107 0.3973 0.00000
108 0.4208 0.00000
109 0.4760 0.00000
110 0.4941 0.00000
111 0.5180 0.00000
112 0.5836 0.00000
113 0.5948 0.00000
114 0.6743 0.00000
115 0.7016 0.00000
116 0.7111 0.00000
117 0.7336 0.00000
118 0.7819 0.00000
119 0.7993 0.00000
120 0.8184 0.00000
121 0.8596 0.00000
122 0.8754 0.00000
123 0.9186 0.00000
124 0.9226 0.00000
125 0.9978 0.00000
126 1.0257 0.00000
127 1.0573 0.00000
128 1.0660 0.00000
129 1.0740 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 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 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 0.004 -0.005 -18.666 -0.009 0.010
0.010 0.014 0.004 8.441 0.002 -0.009 -18.652 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.269 -3.082 0.019 -0.194 -0.116 0.002 -0.030 -0.018
-3.082 1.332 -0.014 0.156 0.085 -0.001 0.017 0.010
0.019 -0.014 1.593 -0.005 0.003 0.137 0.005 -0.006
-0.194 0.156 -0.005 1.600 -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 0.137 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 2998.66844 5398.07285 5864.68660 961.60342 1028.66702 -824.48927
Hartree 5085.91511 7422.08258 8092.55352 727.85050 865.27815 -786.76435
E(xc) -724.01506 -723.55953 -724.02334 0.71898 0.39770 0.01045
Local -10065.13571-14782.67172-15961.82618 -1646.79778 -1880.65457 1623.95537
n-local -63.38091 -63.63896 -66.45520 0.31120 0.68776 1.17676
augment 10.07846 9.32299 11.92106 -2.13953 -0.62365 -0.50124
Kinetic 2733.85810 2716.41062 2758.70300 -41.38123 -13.74462 -13.18051
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2488286 -11.2184114 -11.6777938 0.1655640 0.0077840 0.2071981
in kB -2.0025131 -1.9970983 -2.0788774 0.0294737 0.0013857 0.0368853
external PRESSURE = -2.0261629 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
-----------------------------------------------------------------------------------------------
0.821E+02 -.149E+02 0.117E+03 -.808E+02 0.147E+02 -.113E+03 -.136E+01 0.179E+00 -.338E+01 0.264E-04 -.333E-04 0.304E-04
-.323E+02 0.124E+03 -.749E+02 0.305E+02 -.122E+03 0.741E+02 0.171E+01 -.245E+01 0.782E+00 -.164E-04 0.151E-04 0.137E-03
-.592E+02 0.171E+02 0.418E+02 0.570E+02 -.153E+02 -.415E+02 0.226E+01 -.179E+01 -.366E+00 -.101E-03 -.203E-04 -.217E-04
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0.984E+02 0.326E+02 -.638E+02 -.954E+02 -.328E+02 0.629E+02 -.309E+01 0.134E+00 0.823E+00 -.144E-03 -.602E-04 0.688E-04
0.121E+03 0.837E+02 0.696E+02 -.119E+03 -.835E+02 -.688E+02 -.294E+01 -.222E+00 -.839E+00 -.187E-04 0.784E-04 0.370E-04
0.602E+01 0.215E+02 -.999E+00 -.236E+01 -.217E+02 0.943E+00 -.363E+01 0.161E+00 0.577E-01 -.260E-04 -.493E-04 0.657E-04
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0.104E+02 0.332E+02 0.656E+01 -.126E+02 -.355E+02 -.682E+01 0.222E+01 0.232E+01 0.266E+00 -.152E-03 -.163E-03 0.244E-04
0.176E+02 0.479E+02 0.751E+02 -.200E+02 -.458E+02 -.760E+02 0.245E+01 -.202E+01 0.934E+00 -.107E-03 0.192E-04 0.425E-04
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0.103E+03 -.186E+03 -.274E+03 -.128E+03 0.184E+03 0.303E+03 0.251E+02 0.154E+01 -.286E+02 0.510E-05 -.177E-03 0.124E-03
0.139E+03 -.432E+01 0.489E+02 -.138E+03 -.552E+01 -.599E+02 -.103E+01 0.984E+01 0.110E+02 -.128E-03 -.553E-04 0.190E-03
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0.688E+02 -.227E+03 0.238E+03 -.104E+03 0.239E+03 -.245E+03 0.355E+02 -.119E+02 0.697E+01 -.280E-04 -.263E-03 0.607E-04
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0.125E+03 0.628E+02 -.540E+02 -.125E+03 -.644E+02 0.547E+02 -.321E+00 0.159E+01 -.645E+00 -.165E-03 0.766E-04 0.116E-03
0.990E+02 0.131E+03 0.161E+03 -.966E+02 -.146E+03 -.159E+03 -.236E+01 0.151E+02 -.265E+01 -.890E-04 0.674E-04 0.717E-04
0.205E+03 -.311E+02 -.701E+02 -.204E+03 0.215E+02 0.794E+02 -.292E+00 0.961E+01 -.934E+01 0.541E-04 -.157E-04 -.107E-03
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0.182E+02 0.434E+02 0.689E+02 -.183E+02 -.473E+02 -.725E+02 0.113E+00 0.384E+01 0.361E+01 0.545E-05 -.578E-06 -.430E-05
0.640E+02 -.534E+02 0.447E+02 -.676E+02 0.569E+02 -.463E+02 0.359E+01 -.353E+01 0.162E+01 0.946E-05 -.252E-04 0.769E-05
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0.838E+00 0.711E+02 0.275E+02 -.132E+01 -.751E+02 -.310E+02 0.483E+00 0.404E+01 0.351E+01 -.331E-05 0.320E-05 0.236E-04
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0.290E+02 -.470E+02 -.378E+02 -.293E+02 0.489E+02 0.402E+02 0.305E+00 -.193E+01 -.241E+01 -.167E-04 -.419E-04 0.121E-04
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0.160E+01 -.344E+01 -.554E+02 -.151E+00 0.443E+01 0.580E+02 -.144E+01 -.989E+00 -.256E+01 0.568E-05 0.231E-05 -.377E-04
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0.389E+02 0.563E+02 -.504E+01 -.410E+02 -.585E+02 0.567E+01 0.205E+01 0.225E+01 -.632E+00 0.714E-05 0.478E-04 0.151E-04
-.360E+02 -.110E+02 0.613E+02 0.417E+02 0.143E+02 -.643E+02 -.566E+01 -.329E+01 0.300E+01 -.629E-04 -.176E-04 0.319E-04
0.827E+02 0.116E+01 0.624E+02 -.887E+02 0.241E+00 -.660E+02 0.603E+01 -.139E+01 0.365E+01 0.451E-04 0.613E-05 0.534E-04
0.328E+02 -.778E+02 -.370E+02 -.329E+02 0.845E+02 0.396E+02 0.656E-01 -.674E+01 -.262E+01 0.155E-04 -.170E-03 -.863E-04
0.828E+02 0.408E+01 0.468E+02 -.876E+02 -.497E+01 -.521E+02 0.486E+01 0.894E+00 0.524E+01 0.125E-03 0.271E-04 0.974E-04
0.211E+02 -.355E+02 0.665E+02 -.238E+02 0.386E+02 -.698E+02 0.273E+01 -.306E+01 0.329E+01 -.369E-04 0.289E-05 -.123E-04
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0.449E+02 -.227E+02 0.288E+02 -.477E+02 0.260E+02 -.320E+02 0.282E+01 -.323E+01 0.322E+01 -.440E-04 0.360E-06 -.361E-05
0.176E+02 -.108E+02 -.726E+02 -.178E+02 0.129E+02 0.776E+02 0.197E+00 -.209E+01 -.496E+01 -.442E-04 -.102E-04 0.457E-04
0.480E+02 0.586E+02 -.201E+02 -.505E+02 -.633E+02 0.204E+02 0.248E+01 0.474E+01 -.229E+00 -.242E-04 -.878E-05 0.263E-04
0.379E+02 0.742E+02 0.153E+02 -.393E+02 -.794E+02 -.156E+02 0.142E+01 0.518E+01 0.339E+00 0.165E-04 0.784E-04 0.148E-04
0.370E+02 -.890E+01 0.669E+02 -.384E+02 0.112E+02 -.715E+02 0.142E+01 -.234E+01 0.459E+01 0.167E-05 0.778E-05 0.395E-04
0.593E+02 0.108E+01 -.250E+02 -.624E+02 0.115E+01 0.289E+02 0.305E+01 -.223E+01 -.386E+01 0.220E-04 0.127E-05 -.227E-04
-.209E+02 0.125E+03 -.139E+02 0.216E+02 -.134E+03 0.138E+02 -.776E+00 0.825E+01 0.905E-01 -.142E-04 0.238E-04 0.349E-04
0.167E+02 0.293E+02 0.111E+03 -.199E+02 -.301E+02 -.118E+03 0.317E+01 0.804E+00 0.763E+01 -.167E-04 0.142E-04 0.976E-05
-.553E+02 0.218E+02 -.396E+02 0.566E+02 -.230E+02 0.421E+02 -.136E+01 0.125E+01 -.248E+01 0.231E-04 -.580E-04 0.208E-04
-.680E+02 0.237E+01 0.333E+02 0.700E+02 -.239E+01 -.357E+02 -.197E+01 0.156E-01 0.237E+01 0.309E-04 -.299E-04 -.222E-04
0.119E+02 -.501E+02 -.262E+02 -.136E+02 0.526E+02 0.264E+02 0.169E+01 -.254E+01 -.262E+00 -.610E-04 0.338E-04 0.261E-04
0.282E+01 0.149E+02 -.514E+02 -.384E+01 -.171E+02 0.534E+02 0.104E+01 0.219E+01 -.194E+01 -.571E-04 -.338E-04 0.411E-04
0.264E+02 -.304E+02 0.118E+01 -.295E+02 0.304E+02 -.940E+00 0.300E+01 0.232E-01 -.224E+00 -.727E-04 0.138E-04 -.164E-04
-.226E+02 -.633E+02 0.728E+00 0.236E+02 0.661E+02 -.187E+00 -.103E+01 -.285E+01 -.521E+00 -.235E-04 0.287E-04 -.818E-05
0.208E+02 0.342E+02 0.651E+02 -.243E+02 -.395E+02 -.683E+02 0.352E+01 0.534E+01 0.321E+01 -.488E-04 -.170E-04 -.433E-04
-.883E+02 -.238E+02 0.530E+02 0.949E+02 0.244E+02 -.556E+02 -.664E+01 -.576E+00 0.261E+01 -.970E-05 -.689E-05 -.245E-04
-.775E+02 0.421E+02 -.378E+02 0.820E+02 -.474E+02 0.398E+02 -.452E+01 0.525E+01 -.200E+01 0.413E-04 -.387E-04 0.408E-05
-.665E+02 -.724E+02 0.138E+02 0.701E+02 0.780E+02 -.166E+02 -.357E+01 -.558E+01 0.280E+01 0.315E-04 0.291E-04 -.136E-04
-----------------------------------------------------------------------------------------------
-.427E+02 0.227E+02 0.917E+02 -.568E-13 -.128E-12 0.171E-12 0.427E+02 -.226E+02 -.917E+02 -.253E-02 -.145E-02 0.151E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.47760 11.19734 6.32461 -0.007526 -0.005986 0.001914
10.85621 9.01811 8.52136 -0.008767 0.000442 -0.000054
13.60738 10.88866 6.16774 -0.002101 -0.001499 -0.004253
17.78106 6.45548 4.65357 -0.000800 -0.003188 -0.002305
15.85982 7.30139 6.95748 -0.004348 0.000989 -0.002348
15.47527 4.46128 4.03086 0.000935 -0.003686 0.003000
9.90506 10.53639 7.99006 0.028770 0.013952 0.001568
12.13333 12.04039 6.26034 0.038530 0.005244 0.004171
6.74731 10.20926 8.33033 0.019110 0.026298 -0.014740
5.07896 8.54989 10.17969 -0.000727 -0.016458 0.013850
6.62808 7.23502 7.84123 0.003778 -0.006980 0.012336
17.63786 7.12653 6.40792 0.000348 0.017989 0.005595
17.30196 4.67418 4.38509 0.009927 -0.000777 0.001240
19.62901 9.52432 6.91316 -0.004030 0.013264 -0.013090
19.35934 11.69853 8.97468 -0.229418 -0.079627 -0.070252
18.44356 12.21831 6.13722 0.097517 -0.004227 -0.258975
10.00466 11.74258 9.11873 -0.012452 -0.012623 0.000421
8.31754 10.09906 7.87065 -0.011120 -0.006884 0.000902
12.18445 12.92675 7.68763 -0.014570 -0.006587 0.008410
12.14452 13.06168 4.94561 -0.012154 0.001044 0.014021
18.49625 6.14516 7.42916 -0.003874 -0.008717 -0.003250
18.31702 8.62758 6.48340 -0.003664 -0.012717 0.004737
17.76182 3.90117 5.79874 0.002012 -0.002389 0.000618
18.19370 3.93340 3.18716 -0.004579 -0.002390 -0.007168
6.16011 8.63492 8.80183 -0.008964 -0.002791 0.000876
6.66428 7.48552 6.13843 -0.010594 0.007479 -0.002309
3.65336 9.51655 10.07271 0.004134 -0.002982 -0.007933
19.16382 11.14468 7.31897 0.050124 0.015777 0.121174
18.77964 11.83396 4.48794 -0.054498 -0.008221 0.079805
20.94177 12.09355 9.51981 0.093155 0.030996 0.015360
10.46478 10.38912 5.57395 -0.000227 -0.007038 -0.005529
9.72961 11.94023 5.99453 -0.010430 -0.000023 -0.002246
10.71754 12.38601 8.92323 0.003893 -0.002369 -0.006361
10.75616 8.19823 7.79395 0.002208 -0.005616 0.000847
10.47600 8.65706 9.48889 0.002363 -0.003806 0.004155
11.92758 9.23803 8.64555 -0.007022 0.001027 -0.002213
14.56139 11.44116 6.15587 -0.009514 -0.002273 0.002589
13.56546 10.27647 5.25329 0.004842 -0.001047 0.001678
13.63651 10.20445 7.02920 -0.002621 0.009073 -0.006564
12.93986 13.51537 7.84229 0.000390 0.002318 -0.004947
12.99484 13.23389 4.51262 0.002529 -0.001646 -0.004381
6.57625 11.12332 9.49996 -0.006070 -0.004144 0.001996
5.98409 10.74166 7.16419 -0.009529 -0.002529 -0.001636
4.69281 7.11525 10.30190 0.000418 0.008444 0.003072
5.77042 9.03630 11.40809 0.005002 0.004574 -0.002310
8.00558 6.80183 8.21567 0.001266 -0.000265 -0.002586
5.63406 6.16751 8.14696 -0.002991 -0.003189 -0.004235
7.45797 7.96340 5.71895 0.005825 0.004830 -0.008883
5.80979 7.69685 5.62829 -0.001901 0.005003 -0.006370
3.64824 10.46858 10.42849 -0.000975 0.007442 -0.001154
2.97382 9.39664 9.32554 0.003166 0.004935 0.007645
17.19842 7.09064 3.96436 0.001621 0.003268 0.000017
18.84088 6.55799 4.35976 0.000167 0.000521 -0.000702
18.45005 5.20245 7.16612 0.001170 0.007364 0.000652
15.28556 7.96121 6.28913 0.003676 0.000923 0.003204
15.82297 7.73012 7.97065 -0.000405 -0.000456 -0.005122
15.35609 6.32306 6.99275 -0.000785 0.004013 -0.004264
15.19600 3.39901 3.96115 0.003257 -0.005490 0.002870
15.19771 4.94433 3.08037 -0.003816 -0.000240 0.000037
14.86284 4.91906 4.82206 -0.002352 -0.001145 0.006393
17.84219 2.93422 5.76498 0.007379 0.005644 -0.003271
17.79800 3.85373 2.30579 0.004808 0.003113 0.006661
20.28946 8.94844 8.12317 0.001797 0.001432 -0.002313
20.58001 9.51591 5.76355 0.006738 -0.003377 -0.005004
18.53249 12.94009 9.07436 0.026780 -0.008234 0.002575
18.86732 10.63890 9.90008 0.019899 0.008669 0.006636
16.95302 12.20234 6.24869 -0.029054 0.002687 0.020615
18.95654 13.59515 6.40433 -0.008128 -0.009283 0.020417
18.28736 11.06389 4.03868 0.018939 0.035180 0.032754
19.72860 11.90362 4.12479 -0.036747 -0.003980 0.030927
21.58237 11.35053 9.78698 0.028254 -0.025754 0.018940
21.44954 12.87485 9.11204 0.022027 0.026696 0.002086
-----------------------------------------------------------------------------------
total drift: 0.002311 0.030312 -0.000480
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5449661152 eV
energy without entropy= -383.5965977293 energy(sigma->0) = -383.56217665
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.179
2 0.672 1.505 0.017 2.194
3 0.671 1.504 0.017 2.192
4 0.672 1.492 0.013 2.177
5 0.672 1.504 0.017 2.193
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.959
8 0.672 0.959 0.317 1.947
9 0.675 0.965 0.273 1.912
10 0.678 0.982 0.237 1.897
11 0.680 0.981 0.235 1.896
12 0.667 0.959 0.334 1.960
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.983 0.238 1.900
16 0.679 0.977 0.238 1.894
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.943 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 4.199
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 2.200 0.006 3.179
29 0.962 2.236 0.014 3.211
30 0.965 2.235 0.014 3.214
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 0.163
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 0.161 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 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): 301.965
User time (sec): 296.894
System time (sec): 5.071
Elapsed time (sec): 302.159
Maximum memory used (kb): 2873616.
Average memory used (kb): N/A
Minor page faults: 239412
Major page faults: 0
Voluntary context switches: 4753