iterations/neb0_image02_iter10_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 00:50:01
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.351 0.555 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.364 0.446 0.568- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.455 0.540 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.591 0.328 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.527 0.370 0.464- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.514 0.228 0.268- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.332 0.522 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.406 0.597 0.418- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.227 0.506 0.556- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.171 0.423 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.223 0.357 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.586 0.361 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.575 0.239 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.652 0.481 0.461- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.643 0.590 0.598- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.613 0.616 0.409- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.335 0.582 0.608- 33 0.98 7 1.65
18 0.279 0.500 0.525- 9 1.64 7 1.65
19 0.408 0.642 0.513- 40 0.97 8 1.68
20 0.407 0.648 0.330- 41 0.97 8 1.66
21 0.615 0.312 0.495- 54 0.98 12 1.66
22 0.609 0.436 0.432- 14 1.65 12 1.65
23 0.590 0.200 0.386- 61 0.97 13 1.68
24 0.605 0.202 0.212- 62 0.97 13 1.67
25 0.207 0.427 0.587- 9 1.75 10 1.75 11 1.76
26 0.224 0.369 0.409- 48 1.02 49 1.02 11 1.72
27 0.124 0.471 0.672- 50 1.02 51 1.02 10 1.73
28 0.637 0.562 0.488- 14 1.73 15 1.75 16 1.75
29 0.624 0.597 0.299- 69 1.02 70 1.02 16 1.72
30 0.696 0.610 0.634- 72 1.01 71 1.02 15 1.73
31 0.351 0.515 0.372- 1 1.10
32 0.326 0.592 0.400- 1 1.10
33 0.359 0.614 0.595- 17 0.98
34 0.360 0.405 0.520- 2 1.10
35 0.351 0.428 0.633- 2 1.10
36 0.399 0.457 0.577- 2 1.10
37 0.487 0.567 0.411- 3 1.10
38 0.454 0.509 0.350- 3 1.10
39 0.456 0.505 0.469- 3 1.10
40 0.433 0.671 0.523- 19 0.97
41 0.435 0.657 0.301- 20 0.97
42 0.221 0.551 0.634- 9 1.49
43 0.201 0.532 0.478- 9 1.49
44 0.158 0.351 0.687- 10 1.49
45 0.194 0.447 0.761- 10 1.49
46 0.269 0.335 0.548- 11 1.49
47 0.190 0.304 0.543- 11 1.49
48 0.250 0.393 0.382- 26 1.02
49 0.196 0.380 0.376- 26 1.02
50 0.123 0.519 0.695- 27 1.02
51 0.101 0.465 0.622- 27 1.02
52 0.571 0.359 0.264- 4 1.10
53 0.626 0.333 0.290- 4 1.10
54 0.613 0.265 0.477- 21 0.98
55 0.508 0.403 0.419- 5 1.10
56 0.526 0.391 0.531- 5 1.10
57 0.510 0.321 0.466- 5 1.10
58 0.505 0.175 0.264- 6 1.10
59 0.505 0.252 0.205- 6 1.10
60 0.494 0.251 0.321- 6 1.10
61 0.593 0.152 0.384- 23 0.97
62 0.591 0.198 0.153- 24 0.97
63 0.674 0.452 0.541- 14 1.49
64 0.684 0.481 0.384- 14 1.49
65 0.616 0.652 0.605- 15 1.49
66 0.627 0.537 0.660- 15 1.49
67 0.563 0.615 0.416- 16 1.50
68 0.630 0.685 0.427- 16 1.49
69 0.608 0.558 0.269- 29 1.02
70 0.656 0.600 0.275- 29 1.02
71 0.718 0.572 0.652- 30 1.02
72 0.713 0.649 0.607- 30 1.01
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)
0.351093390 0.555078460 0.421930900
0.363702190 0.446095750 0.568356990
0.455415450 0.539615900 0.411440380
0.590856120 0.327602130 0.309982950
0.526829150 0.369865760 0.463590730
0.514019570 0.227867400 0.268426740
0.332015140 0.522058660 0.532975300
0.406317650 0.597215570 0.417708640
0.226799250 0.505650710 0.555611080
0.171132150 0.422688000 0.678919280
0.222781460 0.356950800 0.522990010
0.586085880 0.361093570 0.426954920
0.574916640 0.238563650 0.292030520
0.652448610 0.481009980 0.460628460
0.643362510 0.589708900 0.597983320
0.612993790 0.615748460 0.408631600
0.335334810 0.582312630 0.608220720
0.279083490 0.500043410 0.524998880
0.407945930 0.641626190 0.512784210
0.406660250 0.648128410 0.329932300
0.614707240 0.312042370 0.495023260
0.608724510 0.436106720 0.431971060
0.590163160 0.199855950 0.386311780
0.604642650 0.201579720 0.212153370
0.207177730 0.426964210 0.587049630
0.223989270 0.369291240 0.409426290
0.123601860 0.470970380 0.671766060
0.636970370 0.562055190 0.487729410
0.624090780 0.596589400 0.298970620
0.696291760 0.609556070 0.634354380
0.350659350 0.514660040 0.371877490
0.326172100 0.592224330 0.399889950
0.359105380 0.614493680 0.595145300
0.360376320 0.405100470 0.519855120
0.351030880 0.428038080 0.632860630
0.399421340 0.457090580 0.576635010
0.487205750 0.567262110 0.410666010
0.453994050 0.509017590 0.350461600
0.456386430 0.505437020 0.468873950
0.433189620 0.670957560 0.523083620
0.435011540 0.656888330 0.301127960
0.221042740 0.551352270 0.633595710
0.201310280 0.532267350 0.477894690
0.158264180 0.350961450 0.687052900
0.194184500 0.447006110 0.760800220
0.268690290 0.335289600 0.547991630
0.189646790 0.303576920 0.543392460
0.250415690 0.393334280 0.381550720
0.195513150 0.380019460 0.375502090
0.123443540 0.518572690 0.695490690
0.100956790 0.465023470 0.621960460
0.571438570 0.359359320 0.264019780
0.626188660 0.332723460 0.290394460
0.613162830 0.264930570 0.477480450
0.507704890 0.402837080 0.419016510
0.525600510 0.391326930 0.531117450
0.510036990 0.320962960 0.465937130
0.504689110 0.174760710 0.263796960
0.504753010 0.252040610 0.205081020
0.493595890 0.250762300 0.321174410
0.592891960 0.151513870 0.384066420
0.591421130 0.197500440 0.153461190
0.674477310 0.452228790 0.541311400
0.684156290 0.480611880 0.383993260
0.615919410 0.651851560 0.604728040
0.627071270 0.536766850 0.659813920
0.563275930 0.614930920 0.416323530
0.630030940 0.684589430 0.426748310
0.607746550 0.557960480 0.268983340
0.655815970 0.600013030 0.274701390
0.717541410 0.572393430 0.652182550
0.713139850 0.648552740 0.607192780
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)
0.35109339 0.55507846 0.42193090
0.36370219 0.44609575 0.56835699
0.45541545 0.53961590 0.41144038
0.59085612 0.32760213 0.30998295
0.52682915 0.36986576 0.46359073
0.51401957 0.22786740 0.26842674
0.33201514 0.52205866 0.53297530
0.40631765 0.59721557 0.41770864
0.22679925 0.50565071 0.55561108
0.17113215 0.42268800 0.67891928
0.22278146 0.35695080 0.52299001
0.58608588 0.36109357 0.42695492
0.57491664 0.23856365 0.29203052
0.65244861 0.48100998 0.46062846
0.64336251 0.58970890 0.59798332
0.61299379 0.61574846 0.40863160
0.33533481 0.58231263 0.60822072
0.27908349 0.50004341 0.52499888
0.40794593 0.64162619 0.51278421
0.40666025 0.64812841 0.32993230
0.61470724 0.31204237 0.49502326
0.60872451 0.43610672 0.43197106
0.59016316 0.19985595 0.38631178
0.60464265 0.20157972 0.21215337
0.20717773 0.42696421 0.58704963
0.22398927 0.36929124 0.40942629
0.12360186 0.47097038 0.67176606
0.63697037 0.56205519 0.48772941
0.62409078 0.59658940 0.29897062
0.69629176 0.60955607 0.63435438
0.35065935 0.51466004 0.37187749
0.32617210 0.59222433 0.39988995
0.35910538 0.61449368 0.59514530
0.36037632 0.40510047 0.51985512
0.35103088 0.42803808 0.63286063
0.39942134 0.45709058 0.57663501
0.48720575 0.56726211 0.41066601
0.45399405 0.50901759 0.35046160
0.45638643 0.50543702 0.46887395
0.43318962 0.67095756 0.52308362
0.43501154 0.65688833 0.30112796
0.22104274 0.55135227 0.63359571
0.20131028 0.53226735 0.47789469
0.15826418 0.35096145 0.68705290
0.19418450 0.44700611 0.76080022
0.26869029 0.33528960 0.54799163
0.18964679 0.30357692 0.54339246
0.25041569 0.39333428 0.38155072
0.19551315 0.38001946 0.37550209
0.12344354 0.51857269 0.69549069
0.10095679 0.46502347 0.62196046
0.57143857 0.35935932 0.26401978
0.62618866 0.33272346 0.29039446
0.61316283 0.26493057 0.47748045
0.50770489 0.40283708 0.41901651
0.52560051 0.39132693 0.53111745
0.51003699 0.32096296 0.46593713
0.50468911 0.17476071 0.26379696
0.50475301 0.25204061 0.20508102
0.49359589 0.25076230 0.32117441
0.59289196 0.15151387 0.38406642
0.59142113 0.19750044 0.15346119
0.67447731 0.45222879 0.54131140
0.68415629 0.48061188 0.38399326
0.61591941 0.65185156 0.60472804
0.62707127 0.53676685 0.65981392
0.56327593 0.61493092 0.41632353
0.63003094 0.68458943 0.42674831
0.60774655 0.55796048 0.26898334
0.65581597 0.60001303 0.27470139
0.71754141 0.57239343 0.65218255
0.71313985 0.64855274 0.60719278
position of ions in cartesian coordinates (Angst):
10.53280170 11.10156920 6.32896350
10.91106570 8.92191500 8.52535485
13.66246350 10.79231800 6.17160570
17.72568360 6.55204260 4.64974425
15.80487450 7.39731520 6.95386095
15.42058710 4.55734800 4.02640110
9.96045420 10.44117320 7.99462950
12.18952950 11.94431140 6.26562960
6.80397750 10.11301420 8.33416620
5.13396450 8.45376000 10.18378920
6.68344380 7.13901600 7.84485015
17.58257640 7.22187140 6.40432380
17.24749920 4.77127300 4.38045780
19.57345830 9.62019960 6.90942690
19.30087530 11.79417800 8.96974980
18.38981370 12.31496920 6.12947400
10.06004430 11.64625260 9.12331080
8.37250470 10.00086820 7.87498320
12.23837790 12.83252380 7.69176315
12.19980750 12.96256820 4.94898450
18.44121720 6.24084740 7.42534890
18.26173530 8.72213440 6.47956590
17.70489480 3.99711900 5.79467670
18.13927950 4.03159440 3.18230055
6.21533190 8.53928420 8.80574445
6.71967810 7.38582480 6.14139435
3.70805580 9.41940760 10.07649090
19.10911110 11.24110380 7.31594115
18.72272340 11.93178800 4.48455930
20.88875280 12.19112140 9.51531570
10.51978050 10.29320080 5.57816235
9.78516300 11.84448660 5.99834925
10.77316140 12.28987360 8.92717950
10.81128960 8.10200940 7.79782680
10.53092640 8.56076160 9.49290945
11.98264020 9.14181160 8.64952515
14.61617250 11.34524220 6.15999015
13.61982150 10.18035180 5.25692400
13.69159290 10.10874040 7.03310925
12.99568860 13.41915120 7.84625430
13.05034620 13.13776660 4.51691940
6.63128220 11.02704540 9.50393565
6.03930840 10.64534700 7.16842035
4.74792540 7.01922900 10.30579350
5.82553500 8.94012220 11.41200330
8.06070870 6.70579200 8.21987445
5.68940370 6.07153840 8.15088690
7.51247070 7.86668560 5.72326080
5.86539450 7.60038920 5.63253135
3.70330620 10.37145380 10.43236035
3.02870370 9.30046940 9.32940690
17.14315710 7.18718640 3.96029670
18.78565980 6.65446920 4.35591690
18.39488490 5.29861140 7.16220675
15.23114670 8.05674160 6.28524765
15.76801530 7.82653860 7.96676175
15.30110970 6.41925920 6.98905695
15.14067330 3.49521420 3.95695440
15.14259030 5.04081220 3.07621530
14.80787670 5.01524600 4.81761615
17.78675880 3.03027740 5.76099630
17.74263390 3.95000880 2.30191785
20.23431930 9.04457580 8.11967100
20.52468870 9.61223760 5.75989890
18.47758230 13.03703120 9.07092060
18.81213810 10.73533700 9.89720880
16.89827790 12.29861840 6.24485295
18.90092820 13.69178860 6.40122465
18.23239650 11.15920960 4.03475010
19.67447910 12.00026060 4.12052085
21.52624230 11.44786860 9.78273825
21.39419550 12.97105480 9.10789170
--------------------------------------------------------------------------------------------------------
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 1508473. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7995. 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 2401
Maximum index for augmentation-charges 4250 (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) : 0.1617898E+04 (-0.4227194E+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 = 14450.96378761
-Hartree energ DENC = -19969.48900848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63807378
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02986082
eigenvalues EBANDS = -933.03447859
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1617.89846568 eV
energy without entropy = 1617.92832650 energy(sigma->0) = 1617.90841929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1321105E+04 (-0.1243798E+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 = 14450.96378761
-Hartree energ DENC = -19969.48900848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63807378
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04681896
eigenvalues EBANDS = -2254.21574279
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.79388127 eV
energy without entropy = 296.74706231 energy(sigma->0) = 296.77827495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6547975E+03 (-0.6510856E+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 = 14450.96378761
-Hartree energ DENC = -19969.48900848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63807378
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01931455
eigenvalues EBANDS = -2908.98576782
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.00364817 eV
energy without entropy = -358.02296272 energy(sigma->0) = -358.01008636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7547534E+02 (-0.7516181E+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 = 14450.96378761
-Hartree energ DENC = -19969.48900848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63807378
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03030283
eigenvalues EBANDS = -2984.47209650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.47898858 eV
energy without entropy = -433.50929141 energy(sigma->0) = -433.48908952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1711771E+01 (-0.1709057E+01)
number of electron 183.9999973 magnetization
augmentation part 8.2936940 magnetization
Broyden mixing:
rms(total) = 0.42655E+01 rms(broyden)= 0.42629E+01
rms(prec ) = 0.44258E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.96378761
-Hartree energ DENC = -19969.48900848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63807378
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03055150
eigenvalues EBANDS = -2986.18411570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.19075911 eV
energy without entropy = -435.22131061 energy(sigma->0) = -435.20094295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606617E+02 (-0.1503473E+02)
number of electron 183.9999977 magnetization
augmentation part 6.3962381 magnetization
Broyden mixing:
rms(total) = 0.20823E+01 rms(broyden)= 0.20815E+01
rms(prec ) = 0.21202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1496
1.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.96378761
-Hartree energ DENC = -20396.23608688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.98369762
PAW double counting = 10127.46348121 -9981.97974512
entropy T*S EENTRO = 0.04183501
eigenvalues EBANDS = -2533.60326880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.12459375 eV
energy without entropy = -389.16642877 energy(sigma->0) = -389.13853876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3519382E+01 (-0.1241372E+01)
number of electron 183.9999976 magnetization
augmentation part 6.1016236 magnetization
Broyden mixing:
rms(total) = 0.10410E+01 rms(broyden)= 0.10407E+01
rms(prec ) = 0.10660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
1.2895 1.2895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.96378761
-Hartree energ DENC = -20536.40326322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.20629385
PAW double counting = 15033.15190297 -14888.38842803
entropy T*S EENTRO = 0.04177271
eigenvalues EBANDS = -2397.41898309
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60521160 eV
energy without entropy = -385.64698431 energy(sigma->0) = -385.61913584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1453936E+01 (-0.2177372E+00)
number of electron 183.9999975 magnetization
augmentation part 6.1980269 magnetization
Broyden mixing:
rms(total) = 0.42845E+00 rms(broyden)= 0.42839E+00
rms(prec ) = 0.44760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4768
2.2771 1.0766 1.0766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.96378761
-Hartree energ DENC = -20607.37428121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.21484232
PAW double counting = 17260.32950423 -17115.77544915
entropy T*S EENTRO = 0.03079820
eigenvalues EBANDS = -2328.78218317
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15127557 eV
energy without entropy = -384.18207377 energy(sigma->0) = -384.16154163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5530101E+00 (-0.1121656E+00)
number of electron 183.9999975 magnetization
augmentation part 6.1687846 magnetization
Broyden mixing:
rms(total) = 0.10281E+00 rms(broyden)= 0.10269E+00
rms(prec ) = 0.12170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3435
2.3048 1.1046 0.9824 0.9824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.96378761
-Hartree energ DENC = -20687.67266721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.41988954
PAW double counting = 18935.53954494 -18791.28815501
entropy T*S EENTRO = 0.01379592
eigenvalues EBANDS = -2251.81616681
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59826542 eV
energy without entropy = -383.61206134 energy(sigma->0) = -383.60286406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5548112E-01 (-0.1049619E-01)
number of electron 183.9999975 magnetization
augmentation part 6.1564311 magnetization
Broyden mixing:
rms(total) = 0.76491E-01 rms(broyden)= 0.76460E-01
rms(prec ) = 0.92630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3541
2.2146 1.4701 1.0992 1.0992 0.8874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.96378761
-Hartree energ DENC = -20705.72660683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.94436579
PAW double counting = 19010.59006999 -18866.30347885
entropy T*S EENTRO = 0.02262597
eigenvalues EBANDS = -2234.27525359
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54278431 eV
energy without entropy = -383.56541028 energy(sigma->0) = -383.55032630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3713160E-01 (-0.7313738E-02)
number of electron 183.9999975 magnetization
augmentation part 6.1584404 magnetization
Broyden mixing:
rms(total) = 0.51605E-01 rms(broyden)= 0.51530E-01
rms(prec ) = 0.66394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3191
2.2013 1.5606 1.2030 1.2030 0.8100 0.9366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.96378761
-Hartree energ DENC = -20722.87221112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.24276351
PAW double counting = 18988.71813174 -18844.34614852
entropy T*S EENTRO = 0.04203825
eigenvalues EBANDS = -2217.49571978
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50565271 eV
energy without entropy = -383.54769096 energy(sigma->0) = -383.51966546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.1000740E-01 (-0.6244023E-02)
number of electron 183.9999975 magnetization
augmentation part 6.1540082 magnetization
Broyden mixing:
rms(total) = 0.72202E-01 rms(broyden)= 0.72003E-01
rms(prec ) = 0.83988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2303
2.0751 2.0751 1.0446 1.0446 0.9692 0.9692 0.4343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.96378761
-Hartree energ DENC = -20734.84796541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.49838432
PAW double counting = 18994.19101693 -18849.79648869
entropy T*S EENTRO = 0.03842373
eigenvalues EBANDS = -2205.78450940
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49564531 eV
energy without entropy = -383.53406904 energy(sigma->0) = -383.50845322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.6026615E-02 (-0.1059046E-01)
number of electron 183.9999975 magnetization
augmentation part 6.1525785 magnetization
Broyden mixing:
rms(total) = 0.35898E-01 rms(broyden)= 0.35558E-01
rms(prec ) = 0.47599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2728
2.4435 2.4435 1.1334 1.1334 0.9040 0.8895 0.8895 0.3457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.96378761
-Hartree energ DENC = -20741.10207886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60932253
PAW double counting = 18987.08618438 -18842.67546971
entropy T*S EENTRO = 0.04112756
eigenvalues EBANDS = -2199.65419780
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48961869 eV
energy without entropy = -383.53074625 energy(sigma->0) = -383.50332788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.3372296E-02 (-0.2801650E-02)
number of electron 183.9999975 magnetization
augmentation part 6.1517246 magnetization
Broyden mixing:
rms(total) = 0.32480E-01 rms(broyden)= 0.32380E-01
rms(prec ) = 0.40116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2744
2.5817 2.5817 1.0252 1.0252 1.1851 1.1851 0.9939 0.5715 0.3203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.96378761
-Hartree energ DENC = -20754.58645348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.82187828
PAW double counting = 18973.08718116 -18828.63987086
entropy T*S EENTRO = 0.03848326
eigenvalues EBANDS = -2186.41295797
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48624639 eV
energy without entropy = -383.52472966 energy(sigma->0) = -383.49907415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.4323693E-02 (-0.2148422E-02)
number of electron 183.9999975 magnetization
augmentation part 6.1511214 magnetization
Broyden mixing:
rms(total) = 0.22758E-01 rms(broyden)= 0.22707E-01
rms(prec ) = 0.28892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2560
3.1486 2.5439 1.0798 1.0798 1.0339 1.0339 0.9373 0.9373 0.4353 0.3304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.96378761
-Hartree energ DENC = -20762.71664827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93239128
PAW double counting = 18961.76920965 -18817.31095079
entropy T*S EENTRO = 0.03867395
eigenvalues EBANDS = -2178.40873912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49057009 eV
energy without entropy = -383.52924404 energy(sigma->0) = -383.50346140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.3695741E-02 (-0.5429190E-03)
number of electron 183.9999975 magnetization
augmentation part 6.1498934 magnetization
Broyden mixing:
rms(total) = 0.12640E-01 rms(broyden)= 0.12617E-01
rms(prec ) = 0.17991E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2935
3.5114 2.4726 1.0360 1.0360 1.1871 1.1871 0.9824 1.0313 1.0313 0.4266
0.3266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.96378761
-Hartree energ DENC = -20769.27634280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02150321
PAW double counting = 18950.52149002 -18806.05435672
entropy T*S EENTRO = 0.03900543
eigenvalues EBANDS = -2171.95105818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49426583 eV
energy without entropy = -383.53327126 energy(sigma->0) = -383.50726764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1291435E-01 (-0.4252760E-03)
number of electron 183.9999975 magnetization
augmentation part 6.1482889 magnetization
Broyden mixing:
rms(total) = 0.10964E-01 rms(broyden)= 0.10946E-01
rms(prec ) = 0.14236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3135
3.7888 2.4935 1.4084 1.4084 1.0991 1.0991 1.0772 0.9214 0.8506 0.8506
0.4376 0.3274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.96378761
-Hartree energ DENC = -20776.39573859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08308999
PAW double counting = 18942.81767018 -18798.34781891
entropy T*S EENTRO = 0.03875030
eigenvalues EBANDS = -2164.90862636
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50718018 eV
energy without entropy = -383.54593049 energy(sigma->0) = -383.52009695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.9407110E-02 (-0.1743872E-03)
number of electron 183.9999975 magnetization
augmentation part 6.1484580 magnetization
Broyden mixing:
rms(total) = 0.77293E-02 rms(broyden)= 0.77127E-02
rms(prec ) = 0.10129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4176
4.7575 2.5020 2.2319 1.2056 1.2056 1.1097 1.1097 0.8827 0.8827 0.9370
0.8366 0.4403 0.3270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.96378761
-Hartree energ DENC = -20780.63993347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09955512
PAW double counting = 18934.68878845 -18790.21672935
entropy T*S EENTRO = 0.03877941
eigenvalues EBANDS = -2160.69254067
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51658729 eV
energy without entropy = -383.55536671 energy(sigma->0) = -383.52951376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8943806E-02 (-0.1140591E-03)
number of electron 183.9999975 magnetization
augmentation part 6.1484463 magnetization
Broyden mixing:
rms(total) = 0.39014E-02 rms(broyden)= 0.38839E-02
rms(prec ) = 0.53250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5064
5.9050 2.7556 2.4144 1.1469 1.1469 1.2369 1.1044 1.1044 0.9038 0.9038
0.8497 0.8497 0.4415 0.3270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.96378761
-Hartree energ DENC = -20784.81913063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11985512
PAW double counting = 18930.33479596 -18785.86069237
entropy T*S EENTRO = 0.03916440
eigenvalues EBANDS = -2156.54501678
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52553110 eV
energy without entropy = -383.56469550 energy(sigma->0) = -383.53858590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.6298121E-02 (-0.6995694E-04)
number of electron 183.9999975 magnetization
augmentation part 6.1486867 magnetization
Broyden mixing:
rms(total) = 0.43319E-02 rms(broyden)= 0.43193E-02
rms(prec ) = 0.51017E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5116
6.0883 2.8684 2.4468 1.3380 1.3380 1.1073 1.0921 1.0921 0.9736 0.9736
0.9146 0.9146 0.7576 0.4418 0.3270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.96378761
-Hartree energ DENC = -20786.56901868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11869335
PAW double counting = 18930.64402209 -18786.16920225
entropy T*S EENTRO = 0.03939525
eigenvalues EBANDS = -2154.80121219
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53182922 eV
energy without entropy = -383.57122447 energy(sigma->0) = -383.54496097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5374286E-02 (-0.3072694E-04)
number of electron 183.9999975 magnetization
augmentation part 6.1484889 magnetization
Broyden mixing:
rms(total) = 0.25468E-02 rms(broyden)= 0.25462E-02
rms(prec ) = 0.30888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6019
6.8910 3.3478 2.4254 1.8694 1.4754 1.1201 1.1201 0.9305 0.9305 1.0285
1.0285 0.9968 0.8492 0.8492 0.3270 0.4417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.96378761
-Hartree energ DENC = -20787.16552399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11371573
PAW double counting = 18935.92260541 -18791.44847210
entropy T*S EENTRO = 0.03930901
eigenvalues EBANDS = -2154.20433078
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53720350 eV
energy without entropy = -383.57651251 energy(sigma->0) = -383.55030651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4160359E-02 (-0.3018480E-04)
number of electron 183.9999975 magnetization
augmentation part 6.1484791 magnetization
Broyden mixing:
rms(total) = 0.31088E-02 rms(broyden)= 0.30926E-02
rms(prec ) = 0.35011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6565
7.5574 3.6876 2.3928 2.3928 1.0283 1.0283 1.1801 1.1801 1.1862 1.1862
0.9089 0.9089 1.0719 0.8416 0.8416 0.4418 0.3270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.96378761
-Hartree energ DENC = -20787.71678404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10626771
PAW double counting = 18939.21810595 -18794.74321164
entropy T*S EENTRO = 0.03906543
eigenvalues EBANDS = -2153.65030048
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54136386 eV
energy without entropy = -383.58042929 energy(sigma->0) = -383.55438567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1408298E-02 (-0.7215334E-05)
number of electron 183.9999975 magnetization
augmentation part 6.1484421 magnetization
Broyden mixing:
rms(total) = 0.11182E-02 rms(broyden)= 0.10997E-02
rms(prec ) = 0.13191E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6818
7.9072 4.0932 2.4558 2.4558 1.3577 1.3577 1.1343 1.1343 0.9381 0.9381
1.0258 1.0258 1.0332 1.0332 0.8069 0.8069 0.4418 0.3270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.96378761
-Hartree energ DENC = -20787.84797003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10396672
PAW double counting = 18938.83912422 -18794.36384352
entropy T*S EENTRO = 0.03927798
eigenvalues EBANDS = -2153.51882075
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54277216 eV
energy without entropy = -383.58205014 energy(sigma->0) = -383.55586482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7741027E-03 (-0.5407117E-05)
number of electron 183.9999975 magnetization
augmentation part 6.1483904 magnetization
Broyden mixing:
rms(total) = 0.11494E-02 rms(broyden)= 0.11468E-02
rms(prec ) = 0.12982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6781
8.0346 4.3930 2.4972 2.4972 1.3597 1.3597 1.0652 1.0652 1.1721 1.1721
0.9126 0.9126 1.1103 0.9768 0.9768 0.8050 0.8050 0.3270 0.4418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.96378761
-Hartree energ DENC = -20787.88510787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10205507
PAW double counting = 18938.43470790 -18793.95944665
entropy T*S EENTRO = 0.03929230
eigenvalues EBANDS = -2153.48054022
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54354626 eV
energy without entropy = -383.58283856 energy(sigma->0) = -383.55664370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3507542E-03 (-0.1276489E-05)
number of electron 183.9999975 magnetization
augmentation part 6.1483814 magnetization
Broyden mixing:
rms(total) = 0.53921E-03 rms(broyden)= 0.53397E-03
rms(prec ) = 0.62643E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7401
8.4719 4.8418 2.6061 2.6061 1.7581 1.7581 1.1064 1.1064 1.0742 1.0742
0.9177 0.9177 1.1547 1.0853 1.0853 0.8235 0.8235 0.8222 0.4418 0.3270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.96378761
-Hartree energ DENC = -20787.89220463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10153745
PAW double counting = 18938.24746359 -18793.77223810
entropy T*S EENTRO = 0.03921736
eigenvalues EBANDS = -2153.47316589
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54389702 eV
energy without entropy = -383.58311438 energy(sigma->0) = -383.55696947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.3793293E-03 (-0.2237906E-05)
number of electron 183.9999975 magnetization
augmentation part 6.1484201 magnetization
Broyden mixing:
rms(total) = 0.41056E-03 rms(broyden)= 0.40986E-03
rms(prec ) = 0.46641E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7271
8.5158 5.1803 2.8200 2.5750 1.7141 1.7141 1.1138 1.1138 1.1341 1.1341
1.2543 0.9131 0.9131 1.0062 1.0062 0.8982 0.8982 0.7977 0.7977 0.3270
0.4418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.96378761
-Hartree energ DENC = -20787.89144274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10090346
PAW double counting = 18937.60020452 -18793.12491691
entropy T*S EENTRO = 0.03920978
eigenvalues EBANDS = -2153.47372766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54427635 eV
energy without entropy = -383.58348613 energy(sigma->0) = -383.55734627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.7549223E-04 (-0.2679011E-06)
number of electron 183.9999975 magnetization
augmentation part 6.1484068 magnetization
Broyden mixing:
rms(total) = 0.21961E-03 rms(broyden)= 0.21860E-03
rms(prec ) = 0.26141E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7381
8.5975 5.3138 2.8503 2.6163 1.9704 1.9704 1.0853 1.0853 1.2273 1.2273
1.1396 1.1396 0.9309 0.9309 0.9699 0.9699 0.9751 0.8286 0.8286 0.8126
0.3270 0.4418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.96378761
-Hartree energ DENC = -20787.89806124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10117737
PAW double counting = 18937.66822926 -18793.19298458
entropy T*S EENTRO = 0.03922625
eigenvalues EBANDS = -2153.46743210
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54435184 eV
energy without entropy = -383.58357809 energy(sigma->0) = -383.55742726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.7190683E-04 (-0.2128590E-06)
number of electron 183.9999975 magnetization
augmentation part 6.1483882 magnetization
Broyden mixing:
rms(total) = 0.13042E-03 rms(broyden)= 0.13022E-03
rms(prec ) = 0.16069E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7455
8.6974 5.6789 3.2849 2.4757 2.2744 1.0903 1.0903 1.3789 1.3789 1.3915
1.0589 1.0589 0.9277 0.9277 1.0578 1.0578 1.0187 1.0187 0.8896 0.8108
0.8108 0.3270 0.4418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.96378761
-Hartree energ DENC = -20787.90629513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10127696
PAW double counting = 18937.68167693 -18793.20650329
entropy T*S EENTRO = 0.03922154
eigenvalues EBANDS = -2153.45929396
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54442375 eV
energy without entropy = -383.58364528 energy(sigma->0) = -383.55749759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4020718E-04 (-0.1332473E-06)
number of electron 183.9999975 magnetization
augmentation part 6.1483850 magnetization
Broyden mixing:
rms(total) = 0.16416E-03 rms(broyden)= 0.16369E-03
rms(prec ) = 0.18648E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7641
8.7404 5.7687 3.3949 2.4512 2.4512 1.7289 1.7289 1.0979 1.0979 1.2733
1.2733 0.9283 0.9283 1.1132 1.1132 0.9966 0.9966 0.3270 0.4418 1.0289
0.9232 0.9232 0.8060 0.8060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.96378761
-Hartree energ DENC = -20787.90807567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10133392
PAW double counting = 18937.57643781 -18793.10128488
entropy T*S EENTRO = 0.03922890
eigenvalues EBANDS = -2153.45759725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54446395 eV
energy without entropy = -383.58369285 energy(sigma->0) = -383.55754025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2480404E-04 (-0.7391064E-07)
number of electron 183.9999975 magnetization
augmentation part 6.1483926 magnetization
Broyden mixing:
rms(total) = 0.73861E-04 rms(broyden)= 0.73329E-04
rms(prec ) = 0.87939E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8137
8.9053 6.2467 4.1227 2.7541 2.6284 1.8847 1.2870 1.2870 1.0905 1.0905
1.3706 1.3706 1.0998 1.0998 0.3270 0.4418 0.9256 0.9256 0.9760 0.9760
1.0144 1.0144 0.8183 0.8183 0.8677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.96378761
-Hartree energ DENC = -20787.90785557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10126826
PAW double counting = 18937.57660140 -18793.10143165
entropy T*S EENTRO = 0.03921989
eigenvalues EBANDS = -2153.45778430
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54448876 eV
energy without entropy = -383.58370865 energy(sigma->0) = -383.55756205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1757236E-04 (-0.7206047E-07)
number of electron 183.9999975 magnetization
augmentation part 6.1483944 magnetization
Broyden mixing:
rms(total) = 0.87403E-04 rms(broyden)= 0.87178E-04
rms(prec ) = 0.97362E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7776
8.9346 6.3046 4.2357 2.6417 2.6417 1.6772 1.6772 1.2117 1.2117 1.1073
1.1073 1.1813 1.1813 1.2540 0.3270 0.4418 0.9231 0.9231 0.9417 0.9417
1.0162 1.0162 0.8705 0.8705 0.7887 0.7887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.96378761
-Hartree energ DENC = -20787.90909891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10124643
PAW double counting = 18937.63574454 -18793.16058517
entropy T*S EENTRO = 0.03921630
eigenvalues EBANDS = -2153.45652272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54450633 eV
energy without entropy = -383.58372263 energy(sigma->0) = -383.55757843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1221168E-05 (-0.1450705E-07)
number of electron 183.9999975 magnetization
augmentation part 6.1483944 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.96378761
-Hartree energ DENC = -20787.90927084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10126193
PAW double counting = 18937.62631628 -18793.15115605
entropy T*S EENTRO = 0.03921692
eigenvalues EBANDS = -2153.45636900
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54450755 eV
energy without entropy = -383.58372447 energy(sigma->0) = -383.55757986
--------------------------------------------------------------------------------------------------------
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 -57.6061 2 -57.5254 3 -57.9209 4 -57.7095 5 -57.6311
6 -58.0363 7 -93.1754 8 -93.4785 9 -93.2704 10 -92.9903
11 -92.9431 12 -93.2461 13 -93.6045 14 -93.2905 15 -93.0222
16 -93.1689 17 -79.4797 18 -79.9107 19 -80.4116 20 -80.1679
21 -79.5653 22 -79.9257 23 -80.5166 24 -80.2953 25 -72.1507
26 -72.3365 27 -72.4807 28 -72.1538 29 -72.6537 30 -72.3698
31 -41.7097 32 -41.6321 33 -43.5333 34 -41.3353 35 -41.2821
36 -41.3666 37 -41.7123 38 -41.7363 39 -41.6843 40 -44.7645
41 -44.5892 42 -40.0303 43 -39.9296 44 -39.9905 45 -39.9916
46 -39.9022 47 -39.9769 48 -43.0523 49 -43.0684 50 -43.1783
51 -43.1942 52 -41.8368 53 -41.7405 54 -43.6430 55 -41.4574
56 -41.3983 57 -41.4722 58 -41.8208 59 -41.8718 60 -41.8044
61 -44.8257 62 -44.7315 63 -40.0508 64 -40.0189 65 -40.0871
66 -40.0585 67 -40.1263 68 -40.1450 69 -43.3242 70 -43.2909
71 -43.1216 72 -43.1390
E-fermi : -5.3276 XC(G=0): -1.0427 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0754 2.00000
2 -24.9240 2.00000
3 -24.5132 2.00000
4 -24.4183 2.00000
5 -24.2654 2.00000
6 -24.2068 2.00000
7 -23.7372 2.00000
8 -23.6846 2.00000
9 -20.8200 2.00000
10 -20.6662 2.00000
11 -20.5437 2.00000
12 -20.4838 2.00000
13 -19.8015 2.00000
14 -19.7114 2.00000
15 -17.3333 2.00000
16 -17.2198 2.00000
17 -16.8366 2.00000
18 -16.7352 2.00000
19 -16.4400 2.00000
20 -16.3488 2.00000
21 -13.7502 2.00000
22 -13.7314 2.00000
23 -13.4677 2.00000
24 -13.3347 2.00000
25 -13.0133 2.00000
26 -12.9546 2.00000
27 -12.5467 2.00000
28 -12.4201 2.00000
29 -12.4111 2.00000
30 -12.3251 2.00000
31 -11.8266 2.00000
32 -11.7527 2.00000
33 -11.7023 2.00000
34 -11.5963 2.00000
35 -11.5331 2.00000
36 -11.4618 2.00000
37 -10.7255 2.00000
38 -10.6230 2.00000
39 -10.3255 2.00000
40 -10.2232 2.00000
41 -10.0398 2.00000
42 -9.9840 2.00000
43 -9.8867 2.00000
44 -9.8061 2.00000
45 -9.7994 2.00000
46 -9.7749 2.00000
47 -9.7060 2.00000
48 -9.6259 2.00000
49 -9.5627 2.00000
50 -9.5022 2.00000
51 -9.3710 2.00000
52 -9.3322 2.00000
53 -9.2857 2.00000
54 -9.1754 2.00000
55 -9.1673 2.00000
56 -9.1051 2.00000
57 -8.8441 2.00000
58 -8.8031 2.00000
59 -8.7546 2.00000
60 -8.7117 2.00000
61 -8.6337 2.00000
62 -8.4796 2.00000
63 -8.3184 2.00000
64 -8.2500 2.00000
65 -8.2241 2.00000
66 -8.1418 2.00000
67 -8.0299 2.00000
68 -8.0255 2.00000
69 -7.8608 2.00000
70 -7.7911 2.00000
71 -7.7418 2.00000
72 -7.5495 2.00000
73 -7.4840 2.00000
74 -7.3967 2.00000
75 -7.3240 2.00000
76 -7.2410 2.00000
77 -7.2080 2.00000
78 -7.1246 2.00000
79 -7.0856 2.00000
80 -7.0109 2.00000
81 -6.8830 2.00000
82 -6.8473 2.00000
83 -6.7250 2.00000
84 -6.6737 2.00000
85 -6.2636 2.00000
86 -6.2441 2.00000
87 -6.0513 2.00000
88 -6.0295 2.00001
89 -5.8265 2.00237
90 -5.5574 2.06894
91 -5.5110 2.02835
92 -5.4623 1.90032
93 -0.9403 -0.00000
94 -0.7418 -0.00000
95 -0.5442 -0.00000
96 -0.4590 -0.00000
97 -0.2903 -0.00000
98 -0.2706 -0.00000
99 -0.1173 -0.00000
100 -0.0574 -0.00000
101 0.0296 0.00000
102 0.1924 0.00000
103 0.2167 0.00000
104 0.2416 0.00000
105 0.2912 0.00000
106 0.3479 0.00000
107 0.3992 0.00000
108 0.4308 0.00000
109 0.4662 0.00000
110 0.4750 0.00000
111 0.5258 0.00000
112 0.5833 0.00000
113 0.6042 0.00000
114 0.6592 0.00000
115 0.7083 0.00000
116 0.7142 0.00000
117 0.7430 0.00000
118 0.7723 0.00000
119 0.8078 0.00000
120 0.8297 0.00000
121 0.8472 0.00000
122 0.8766 0.00000
123 0.9174 0.00000
124 0.9226 0.00000
125 0.9937 0.00000
126 1.0142 0.00000
127 1.0635 0.00000
128 1.0688 0.00000
129 1.0883 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.539 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.539 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 0.004 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.004 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.441
-0.001 -0.001 8.447 0.004 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.004 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.441 0.010 -0.004 -18.653
total augmentation occupancy for first ion, spin component: 1
7.263 -3.079 0.016 -0.194 -0.114 0.002 -0.030 -0.017
-3.079 1.331 -0.011 0.156 0.083 -0.001 0.017 0.010
0.016 -0.011 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
-0.114 0.083 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
-0.017 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 3020.16506 5442.60165 5988.18466 976.37430 1041.10047 -850.23898
Hartree 5106.82954 7464.84323 8216.22686 744.93249 878.03700 -810.04484
E(xc) -724.02284 -723.56448 -724.03770 0.71893 0.40379 0.01051
Local -10108.09494-14869.52857-16208.90685 -1678.87176 -1906.22021 1672.87243
n-local -63.46392 -63.57302 -66.39787 0.28937 0.53932 1.11087
augment 10.06872 9.30708 11.92861 -2.13627 -0.59744 -0.50000
Kinetic 2734.15004 2716.12901 2758.84340 -41.27341 -13.14227 -13.13427
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.6055861 -11.0223618 -11.3961438 0.0336513 0.1206555 0.0757140
in kB -2.0660230 -1.9621976 -2.0287381 0.0059906 0.0214791 0.0134786
external PRESSURE = -2.0189862 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
-----------------------------------------------------------------------------------------------
0.845E+02 -.155E+02 0.116E+03 -.832E+02 0.153E+02 -.113E+03 -.133E+01 0.188E+00 -.338E+01 0.313E-03 0.977E-04 0.139E-04
-.300E+02 0.125E+03 -.759E+02 0.282E+02 -.122E+03 0.751E+02 0.174E+01 -.245E+01 0.785E+00 0.349E-03 0.788E-04 0.114E-03
-.543E+02 0.146E+02 0.422E+02 0.520E+02 -.128E+02 -.418E+02 0.229E+01 -.178E+01 -.381E+00 0.205E-03 0.680E-04 0.207E-04
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0.935E+02 0.362E+02 -.641E+02 -.905E+02 -.363E+02 0.632E+02 -.305E+01 0.134E+00 0.829E+00 0.196E-03 0.855E-04 0.608E-04
0.120E+03 0.857E+02 0.706E+02 -.117E+03 -.855E+02 -.697E+02 -.294E+01 -.211E+00 -.841E+00 0.154E-03 0.102E-03 0.901E-04
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0.106E+03 -.186E+03 -.275E+03 -.131E+03 0.185E+03 0.304E+03 0.251E+02 0.152E+01 -.286E+02 0.438E-03 0.891E-04 0.137E-03
0.140E+03 -.408E+01 0.486E+02 -.139E+03 -.590E+01 -.597E+02 -.105E+01 0.999E+01 0.110E+02 0.698E-03 0.435E-03 -.465E-05
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0.724E+02 -.229E+03 0.239E+03 -.108E+03 0.241E+03 -.246E+03 0.356E+02 -.117E+02 0.706E+01 0.315E-03 -.144E-03 0.907E-04
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0.127E+03 0.630E+02 -.541E+02 -.127E+03 -.646E+02 0.547E+02 -.264E+00 0.159E+01 -.627E+00 0.396E-03 0.203E-04 0.139E-03
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0.206E+03 -.309E+02 -.701E+02 -.206E+03 0.212E+02 0.794E+02 -.287E+00 0.963E+01 -.933E+01 -.350E-03 0.225E-03 -.107E-04
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0.188E+02 0.433E+02 0.689E+02 -.189E+02 -.471E+02 -.725E+02 0.114E+00 0.384E+01 0.361E+01 0.771E-04 0.235E-04 -.128E-04
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0.392E+02 0.563E+02 -.507E+01 -.412E+02 -.586E+02 0.570E+01 0.205E+01 0.225E+01 -.632E+00 -.202E-04 -.954E-04 0.130E-04
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0.830E+02 0.100E+01 0.623E+02 -.890E+02 0.414E+00 -.660E+02 0.603E+01 -.141E+01 0.364E+01 -.178E-03 0.458E-04 -.156E-03
0.330E+02 -.777E+02 -.370E+02 -.331E+02 0.845E+02 0.397E+02 0.624E-01 -.673E+01 -.262E+01 -.463E-04 0.224E-03 0.681E-04
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0.205E+02 -.352E+02 0.669E+02 -.232E+02 0.383E+02 -.701E+02 0.273E+01 -.306E+01 0.329E+01 0.109E-04 0.251E-04 0.256E-04
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-.306E+02 0.101E+03 -.194E+02 0.304E+02 -.108E+03 0.174E+02 0.256E+00 0.782E+01 0.201E+01 -.334E-06 0.168E-05 0.134E-04
0.431E+02 -.212E+02 0.291E+02 -.460E+02 0.244E+02 -.323E+02 0.282E+01 -.323E+01 0.322E+01 0.429E-04 0.284E-04 0.686E-05
0.163E+02 -.101E+02 -.731E+02 -.165E+02 0.122E+02 0.780E+02 0.198E+00 -.209E+01 -.496E+01 0.417E-04 0.251E-04 0.282E-04
0.471E+02 0.595E+02 -.201E+02 -.496E+02 -.643E+02 0.203E+02 0.248E+01 0.474E+01 -.228E+00 0.387E-04 0.811E-05 0.237E-04
0.377E+02 0.747E+02 0.154E+02 -.391E+02 -.799E+02 -.158E+02 0.142E+01 0.518E+01 0.338E+00 0.403E-04 0.266E-04 0.181E-04
0.367E+02 -.850E+01 0.671E+02 -.381E+02 0.108E+02 -.717E+02 0.142E+01 -.234E+01 0.459E+01 0.289E-04 0.299E-04 0.978E-05
0.589E+02 0.173E+01 -.247E+02 -.620E+02 0.486E+00 0.285E+02 0.305E+01 -.222E+01 -.386E+01 0.415E-04 0.241E-04 0.185E-04
-.212E+02 0.126E+03 -.138E+02 0.220E+02 -.134E+03 0.137E+02 -.787E+00 0.825E+01 0.893E-01 0.863E-05 0.203E-04 0.261E-04
0.166E+02 0.297E+02 0.111E+03 -.198E+02 -.305E+02 -.118E+03 0.318E+01 0.822E+00 0.763E+01 0.105E-04 0.167E-04 0.316E-04
-.557E+02 0.217E+02 -.397E+02 0.571E+02 -.229E+02 0.422E+02 -.136E+01 0.125E+01 -.248E+01 -.292E-04 0.124E-03 -.530E-05
-.684E+02 0.227E+01 0.334E+02 0.704E+02 -.229E+01 -.357E+02 -.197E+01 0.208E-01 0.237E+01 -.498E-04 0.701E-04 0.850E-04
0.117E+02 -.505E+02 -.263E+02 -.133E+02 0.530E+02 0.265E+02 0.168E+01 -.255E+01 -.275E+00 0.132E-03 -.109E-03 -.350E-04
0.233E+01 0.147E+02 -.516E+02 -.336E+01 -.169E+02 0.536E+02 0.103E+01 0.219E+01 -.195E+01 0.103E-03 0.100E-03 -.987E-04
0.259E+02 -.315E+02 0.118E+01 -.289E+02 0.315E+02 -.937E+00 0.300E+01 0.216E-01 -.243E+00 0.962E-04 -.255E-04 0.391E-04
-.227E+02 -.636E+02 0.646E+00 0.237E+02 0.665E+02 -.114E+00 -.103E+01 -.285E+01 -.545E+00 0.129E-04 -.113E-03 0.618E-04
0.201E+02 0.339E+02 0.653E+02 -.236E+02 -.392E+02 -.684E+02 0.349E+01 0.535E+01 0.321E+01 -.466E-05 0.209E-05 0.528E-04
-.884E+02 -.240E+02 0.530E+02 0.949E+02 0.245E+02 -.555E+02 -.660E+01 -.560E+00 0.259E+01 -.808E-05 -.835E-05 0.715E-04
-.777E+02 0.422E+02 -.379E+02 0.823E+02 -.476E+02 0.400E+02 -.452E+01 0.528E+01 -.202E+01 -.291E-03 0.253E-03 -.141E-03
-.668E+02 -.727E+02 0.139E+02 0.704E+02 0.784E+02 -.167E+02 -.358E+01 -.562E+01 0.281E+01 -.246E-03 -.310E-03 0.109E-03
-----------------------------------------------------------------------------------------------
-.429E+02 0.221E+02 0.922E+02 -.142E-12 -.341E-12 -.387E-12 0.429E+02 -.222E+02 -.922E+02 0.612E-02 0.363E-02 0.352E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.53280 11.10157 6.32896 0.007659 -0.001517 -0.001770
10.91107 8.92191 8.52535 0.000433 0.000915 -0.001131
13.66246 10.79232 6.17161 0.008066 -0.000124 -0.001988
17.72568 6.55204 4.64974 0.007520 0.010997 -0.002910
15.80487 7.39732 6.95386 0.004028 0.004191 -0.002763
15.42059 4.55735 4.02640 0.003426 0.001859 0.001350
9.96045 10.44117 7.99463 -0.032366 -0.022132 -0.003811
12.18953 11.94431 6.26563 -0.006233 -0.003554 0.004443
6.80398 10.11301 8.33417 -0.051822 -0.004498 0.012953
5.13396 8.45376 10.18379 0.003859 -0.003769 -0.015609
6.68344 7.13902 7.84485 -0.014035 0.018254 0.011894
17.58258 7.22187 6.40432 -0.018701 -0.030387 0.014111
17.24750 4.77127 4.38046 -0.004565 -0.028533 0.001733
19.57346 9.62020 6.90943 0.003468 -0.043602 0.034638
19.30088 11.79418 8.96975 0.115359 0.053116 0.104459
18.38981 12.31497 6.12947 -0.007829 0.010469 0.104146
10.06004 11.64625 9.12331 0.010641 0.011323 0.004403
8.37250 10.00087 7.87498 0.092651 0.007552 -0.012778
12.23838 12.83252 7.69176 0.004660 0.007661 0.004248
12.19981 12.96257 4.94898 0.010084 0.005962 -0.004470
18.44122 6.24085 7.42535 -0.004258 0.011353 -0.004454
18.26174 8.72213 6.47957 0.029321 0.042395 0.002336
17.70489 3.99712 5.79468 -0.001016 0.002659 -0.004402
18.13928 4.03159 3.18230 0.009119 0.014134 0.007837
6.21533 8.53928 8.80574 -0.004585 -0.006091 -0.001705
6.71968 7.38582 6.14139 0.006413 -0.012221 -0.000766
3.70806 9.41941 10.07649 0.007380 -0.002285 0.011814
19.10911 11.24110 7.31594 -0.044012 0.011601 -0.108504
18.72272 11.93179 4.48456 0.123175 -0.104711 -0.148868
20.88875 12.19112 9.51532 -0.216751 -0.024189 0.011416
10.51978 10.29320 5.57816 -0.000835 -0.001962 0.001440
9.78516 11.84449 5.99835 -0.008165 0.003622 -0.001643
10.77316 12.28987 8.92718 -0.011327 -0.012273 0.000092
10.81129 8.10201 7.79783 -0.001116 -0.001265 0.002404
10.53093 8.56076 9.49291 0.000465 -0.002547 0.001819
11.98264 9.14181 8.64953 -0.008429 -0.000285 -0.000890
14.61617 11.34524 6.15999 -0.008504 -0.001741 0.001618
13.61982 10.18035 5.25692 -0.000296 0.003534 0.004208
13.69159 10.10874 7.03311 -0.001392 0.004543 -0.002684
12.99569 13.41915 7.84625 -0.007834 -0.000219 -0.001916
13.05035 13.13777 4.51692 -0.012524 -0.003389 0.004277
6.63128 11.02705 9.50394 0.000105 -0.000081 -0.002936
6.03931 10.64535 7.16842 -0.000858 0.001774 -0.002093
4.74793 7.01923 10.30579 0.002614 0.003851 0.004542
5.82553 8.94012 11.41200 0.002552 0.007044 0.003505
8.06071 6.70579 8.21987 0.006031 -0.002878 -0.004422
5.68940 6.07154 8.15089 -0.002104 -0.004125 -0.000916
7.51247 7.86669 5.72326 0.002235 0.003859 -0.006118
5.86539 7.60039 5.63253 -0.010332 0.005021 -0.007537
3.70331 10.37145 10.43236 -0.000812 0.003315 -0.003244
3.02870 9.30047 9.32941 -0.002917 0.001612 -0.001862
17.14316 7.18719 3.96030 0.001187 0.002412 0.001293
18.78566 6.65447 4.35592 -0.001376 0.001034 0.000648
18.39488 5.29861 7.16221 0.001681 -0.012813 -0.002507
15.23115 8.05674 6.28525 0.002961 0.000781 0.001105
15.76802 7.82654 7.96676 -0.000303 -0.000572 -0.002527
15.30111 6.41926 6.98906 -0.002632 -0.001286 -0.001642
15.14067 3.49521 3.95695 0.007380 -0.004193 0.001568
15.14259 5.04081 3.07622 -0.004605 -0.001756 -0.001050
14.80788 5.01525 4.81762 0.001654 -0.003750 0.003781
17.78676 3.03028 5.76100 0.006383 0.009003 -0.005612
17.74263 3.95001 2.30192 -0.002894 0.001093 -0.009716
20.23432 9.04458 8.11967 -0.005898 0.005900 -0.015403
20.52469 9.61224 5.75990 -0.000891 0.002812 -0.010562
18.47758 13.03703 9.07092 -0.002525 -0.006017 -0.015448
18.81214 10.73534 9.89721 -0.004669 -0.007820 -0.012995
16.89828 12.29862 6.24485 -0.001868 0.005028 -0.000681
18.90093 13.69179 6.40122 -0.003811 -0.012991 -0.013403
18.23240 11.15921 4.03475 0.020980 0.073578 0.035891
19.67448 12.00026 4.12052 -0.128032 -0.002531 0.060201
21.52624 11.44787 9.78274 0.070990 -0.066475 0.022910
21.39420 12.97105 9.10789 0.068641 0.084328 -0.039349
-----------------------------------------------------------------------------------
total drift: -0.000278 -0.031717 0.012745
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5445075506 eV
energy without entropy= -383.5837244703 energy(sigma->0) = -383.55757986
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.504 0.017 2.193
3 0.672 1.504 0.017 2.193
4 0.672 1.492 0.013 2.177
5 0.672 1.505 0.017 2.194
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 1.948
9 0.675 0.966 0.273 1.914
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.896
12 0.667 0.960 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 0.238 1.897
16 0.679 0.979 0.238 1.896
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.218
19 1.243 2.949 0.010 4.201
20 1.246 2.943 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.179
29 0.963 2.232 0.014 3.209
30 0.963 2.238 0.014 3.215
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 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
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 0.160 0.004 0.000 0.164
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508473. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7995. 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): 309.926
User time (sec): 305.490
System time (sec): 4.435
Elapsed time (sec): 310.284
Maximum memory used (kb): 2890920.
Average memory used (kb): N/A
Minor page faults: 234868
Major page faults: 0
Voluntary context switches: 4776