iterations/neb0_image02_iter20_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:43:30
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 1.74
15 0.643 0.590 0.598- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.613 0.616 0.408- 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- 49 1.02 48 1.02 11 1.72
27 0.124 0.471 0.672- 51 1.02 50 1.02 10 1.73
28 0.637 0.562 0.488- 14 1.74 16 1.75 15 1.76
29 0.624 0.596 0.299- 69 1.02 70 1.02 16 1.72
30 0.696 0.610 0.635- 72 1.02 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 0.381- 26 1.02
49 0.195 0.380 0.375- 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 1.02
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)
0.351086520 0.555073610 0.421952510
0.363689180 0.446074500 0.568371150
0.455417190 0.539628540 0.411445240
0.590860920 0.327623340 0.309983850
0.526829500 0.369882180 0.463588820
0.514032250 0.227848100 0.268429980
0.332017490 0.522026260 0.532990510
0.406315680 0.597224430 0.417724620
0.226772840 0.505649870 0.555588170
0.171143530 0.422680520 0.678929760
0.222771470 0.356947670 0.522986700
0.586073340 0.361075770 0.426997800
0.574914880 0.238547220 0.292018760
0.652456800 0.480967940 0.460695000
0.643295380 0.589709710 0.598045630
0.613046470 0.615702400 0.408475210
0.335339150 0.582260150 0.608249360
0.279103190 0.500000420 0.524972230
0.407929720 0.641640930 0.512794170
0.406641350 0.648161480 0.329978750
0.614699420 0.311989930 0.495034870
0.608747880 0.436096440 0.431994800
0.590146250 0.199863240 0.386291090
0.604681440 0.201693460 0.212091200
0.207158680 0.426935710 0.587028880
0.223977920 0.369227910 0.409345470
0.123595940 0.470963400 0.671816890
0.636969100 0.562072380 0.487710320
0.624112100 0.596348460 0.299240000
0.696329010 0.609667870 0.634574370
0.350659920 0.514650040 0.371894910
0.326148560 0.592210330 0.399884210
0.359106940 0.614471670 0.595112110
0.360370300 0.405076470 0.519880580
0.351037110 0.428007760 0.632883870
0.399395970 0.457089920 0.576627240
0.487190250 0.567270210 0.410683090
0.453996160 0.509037300 0.350484740
0.456384400 0.505457600 0.468868920
0.433173860 0.670998970 0.523069390
0.435007220 0.656869640 0.301108810
0.221044130 0.551348540 0.633567170
0.201307830 0.532280400 0.477855630
0.158285220 0.350996180 0.687102040
0.194207430 0.447067320 0.760793940
0.268694890 0.335290110 0.547941260
0.189640040 0.303570920 0.543379380
0.250416530 0.393340630 0.381495490
0.195493010 0.380046740 0.375468580
0.123450220 0.518610050 0.695468860
0.100960460 0.465030780 0.621986770
0.571443690 0.359393690 0.264022040
0.626195240 0.332740410 0.290403330
0.613177010 0.264911880 0.477469770
0.507718030 0.402860240 0.419006050
0.525594840 0.391328720 0.531105200
0.510027300 0.320981750 0.465901640
0.504733490 0.174727400 0.263826250
0.504725070 0.252011980 0.205099570
0.493614930 0.250708290 0.321221120
0.592952190 0.151551310 0.384006520
0.591433170 0.197527520 0.153463990
0.674483430 0.452251140 0.541296380
0.684135480 0.480617210 0.383962270
0.615928730 0.651797820 0.604618820
0.627076470 0.536759380 0.659656530
0.563223800 0.615015650 0.416315080
0.630032590 0.684568630 0.426625030
0.607704710 0.558074740 0.268973890
0.655765950 0.599995580 0.274756020
0.717563310 0.572382630 0.652212830
0.713177500 0.648614960 0.607240940
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)
0.35108652 0.55507361 0.42195251
0.36368918 0.44607450 0.56837115
0.45541719 0.53962854 0.41144524
0.59086092 0.32762334 0.30998385
0.52682950 0.36988218 0.46358882
0.51403225 0.22784810 0.26842998
0.33201749 0.52202626 0.53299051
0.40631568 0.59722443 0.41772462
0.22677284 0.50564987 0.55558817
0.17114353 0.42268052 0.67892976
0.22277147 0.35694767 0.52298670
0.58607334 0.36107577 0.42699780
0.57491488 0.23854722 0.29201876
0.65245680 0.48096794 0.46069500
0.64329538 0.58970971 0.59804563
0.61304647 0.61570240 0.40847521
0.33533915 0.58226015 0.60824936
0.27910319 0.50000042 0.52497223
0.40792972 0.64164093 0.51279417
0.40664135 0.64816148 0.32997875
0.61469942 0.31198993 0.49503487
0.60874788 0.43609644 0.43199480
0.59014625 0.19986324 0.38629109
0.60468144 0.20169346 0.21209120
0.20715868 0.42693571 0.58702888
0.22397792 0.36922791 0.40934547
0.12359594 0.47096340 0.67181689
0.63696910 0.56207238 0.48771032
0.62411210 0.59634846 0.29924000
0.69632901 0.60966787 0.63457437
0.35065992 0.51465004 0.37189491
0.32614856 0.59221033 0.39988421
0.35910694 0.61447167 0.59511211
0.36037030 0.40507647 0.51988058
0.35103711 0.42800776 0.63288387
0.39939597 0.45708992 0.57662724
0.48719025 0.56727021 0.41068309
0.45399616 0.50903730 0.35048474
0.45638440 0.50545760 0.46886892
0.43317386 0.67099897 0.52306939
0.43500722 0.65686964 0.30110881
0.22104413 0.55134854 0.63356717
0.20130783 0.53228040 0.47785563
0.15828522 0.35099618 0.68710204
0.19420743 0.44706732 0.76079394
0.26869489 0.33529011 0.54794126
0.18964004 0.30357092 0.54337938
0.25041653 0.39334063 0.38149549
0.19549301 0.38004674 0.37546858
0.12345022 0.51861005 0.69546886
0.10096046 0.46503078 0.62198677
0.57144369 0.35939369 0.26402204
0.62619524 0.33274041 0.29040333
0.61317701 0.26491188 0.47746977
0.50771803 0.40286024 0.41900605
0.52559484 0.39132872 0.53110520
0.51002730 0.32098175 0.46590164
0.50473349 0.17472740 0.26382625
0.50472507 0.25201198 0.20509957
0.49361493 0.25070829 0.32122112
0.59295219 0.15155131 0.38400652
0.59143317 0.19752752 0.15346399
0.67448343 0.45225114 0.54129638
0.68413548 0.48061721 0.38396227
0.61592873 0.65179782 0.60461882
0.62707647 0.53675938 0.65965653
0.56322380 0.61501565 0.41631508
0.63003259 0.68456863 0.42662503
0.60770471 0.55807474 0.26897389
0.65576595 0.59999558 0.27475602
0.71756331 0.57238263 0.65221283
0.71317750 0.64861496 0.60724094
position of ions in cartesian coordinates (Angst):
10.53259560 11.10147220 6.32928765
10.91067540 8.92149000 8.52556725
13.66251570 10.79257080 6.17167860
17.72582760 6.55246680 4.64975775
15.80488500 7.39764360 6.95383230
15.42096750 4.55696200 4.02644970
9.96052470 10.44052520 7.99485765
12.18947040 11.94448860 6.26586930
6.80318520 10.11299740 8.33382255
5.13430590 8.45361040 10.18394640
6.68314410 7.13895340 7.84480050
17.58220020 7.22151540 6.40496700
17.24744640 4.77094440 4.38028140
19.57370400 9.61935880 6.91042500
19.29886140 11.79419420 8.97068445
18.39139410 12.31404800 6.12712815
10.06017450 11.64520300 9.12374040
8.37309570 10.00000840 7.87458345
12.23789160 12.83281860 7.69191255
12.19924050 12.96322960 4.94968125
18.44098260 6.23979860 7.42552305
18.26243640 8.72192880 6.47992200
17.70438750 3.99726480 5.79436635
18.14044320 4.03386920 3.18136800
6.21476040 8.53871420 8.80543320
6.71933760 7.38455820 6.14018205
3.70787820 9.41926800 10.07725335
19.10907300 11.24144760 7.31565480
18.72336300 11.92696920 4.48860000
20.88987030 12.19335740 9.51861555
10.51979760 10.29300080 5.57842365
9.78445680 11.84420660 5.99826315
10.77320820 12.28943340 8.92668165
10.81110900 8.10152940 7.79820870
10.53111330 8.56015520 9.49325805
11.98187910 9.14179840 8.64940860
14.61570750 11.34540420 6.16024635
13.61988480 10.18074600 5.25727110
13.69153200 10.10915200 7.03303380
12.99521580 13.41997940 7.84604085
13.05021660 13.13739280 4.51663215
6.63132390 11.02697080 9.50350755
6.03923490 10.64560800 7.16783445
4.74855660 7.01992360 10.30653060
5.82622290 8.94134640 11.41190910
8.06084670 6.70580220 8.21911890
5.68920120 6.07141840 8.15069070
7.51249590 7.86681260 5.72243235
5.86479030 7.60093480 5.63202870
3.70350660 10.37220100 10.43203290
3.02881380 9.30061560 9.32980155
17.14331070 7.18787380 3.96033060
18.78585720 6.65480820 4.35604995
18.39531030 5.29823760 7.16204655
15.23154090 8.05720480 6.28509075
15.76784520 7.82657440 7.96657800
15.30081900 6.41963500 6.98852460
15.14200470 3.49454800 3.95739375
15.14175210 5.04023960 3.07649355
14.80844790 5.01416580 4.81831680
17.78856570 3.03102620 5.76009780
17.74299510 3.95055040 2.30195985
20.23450290 9.04502280 8.11944570
20.52406440 9.61234420 5.75943405
18.47786190 13.03595640 9.06928230
18.81229410 10.73518760 9.89484795
16.89671400 12.30031300 6.24472620
18.90097770 13.69137260 6.39937545
18.23114130 11.16149480 4.03460835
19.67297850 11.99991160 4.12134030
21.52689930 11.44765260 9.78319245
21.39532500 12.97229920 9.10861410
--------------------------------------------------------------------------------------------------------
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 1508480. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8002. 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 2406
Maximum index for augmentation-charges 4251 (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) : 0.1617911E+04 (-0.4227192E+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 = 14450.66029062
-Hartree energ DENC = -19969.17725688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63814502
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02989242
eigenvalues EBANDS = -933.03067354
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1617.91056499 eV
energy without entropy = 1617.94045741 energy(sigma->0) = 1617.92052913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1321045E+04 (-0.1243775E+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 = 14450.66029062
-Hartree energ DENC = -19969.17725688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63814502
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04649230
eigenvalues EBANDS = -2254.15223482
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.86538842 eV
energy without entropy = 296.81889612 energy(sigma->0) = 296.84989099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6548297E+03 (-0.6511101E+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 = 14450.66029062
-Hartree energ DENC = -19969.17725688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63814502
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01978101
eigenvalues EBANDS = -2908.95517392
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.96426196 eV
energy without entropy = -357.98404297 energy(sigma->0) = -357.97085563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7551815E+02 (-0.7520439E+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 = 14450.66029062
-Hartree energ DENC = -19969.17725688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63814502
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03003264
eigenvalues EBANDS = -2984.48357705
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.48241347 eV
energy without entropy = -433.51244611 energy(sigma->0) = -433.49242435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1713279E+01 (-0.1710569E+01)
number of electron 183.9999978 magnetization
augmentation part 8.2936298 magnetization
Broyden mixing:
rms(total) = 0.42654E+01 rms(broyden)= 0.42629E+01
rms(prec ) = 0.44257E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66029062
-Hartree energ DENC = -19969.17725688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63814502
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03024457
eigenvalues EBANDS = -2986.19706788
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.19569237 eV
energy without entropy = -435.22593694 energy(sigma->0) = -435.20577389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606772E+02 (-0.1503684E+02)
number of electron 183.9999981 magnetization
augmentation part 6.3961032 magnetization
Broyden mixing:
rms(total) = 0.20826E+01 rms(broyden)= 0.20818E+01
rms(prec ) = 0.21206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1495
1.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66029062
-Hartree energ DENC = -20395.94502826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.98463984
PAW double counting = 10127.00760625 -9981.52395720
entropy T*S EENTRO = 0.04023727
eigenvalues EBANDS = -2533.59346534
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.12797122 eV
energy without entropy = -389.16820849 energy(sigma->0) = -389.14138364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3520650E+01 (-0.1241189E+01)
number of electron 183.9999980 magnetization
augmentation part 6.1017853 magnetization
Broyden mixing:
rms(total) = 0.10409E+01 rms(broyden)= 0.10407E+01
rms(prec ) = 0.10659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2896
1.2896 1.2896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66029062
-Hartree energ DENC = -20536.00397282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.20608065
PAW double counting = 15033.21949148 -14888.45560474
entropy T*S EENTRO = 0.04038125
eigenvalues EBANDS = -2397.51569325
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60732122 eV
energy without entropy = -385.64770247 energy(sigma->0) = -385.62078164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1445011E+01 (-0.2195769E+00)
number of electron 183.9999979 magnetization
augmentation part 6.1977434 magnetization
Broyden mixing:
rms(total) = 0.42712E+00 rms(broyden)= 0.42706E+00
rms(prec ) = 0.44618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4756
2.2744 1.0763 1.0763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66029062
-Hartree energ DENC = -20607.26924796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.21972640
PAW double counting = 17260.79336291 -17116.24019618
entropy T*S EENTRO = 0.02275368
eigenvalues EBANDS = -2328.59070553
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16231047 eV
energy without entropy = -384.18506415 energy(sigma->0) = -384.16989503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5702982E+00 (-0.8526733E-01)
number of electron 183.9999979 magnetization
augmentation part 6.1677808 magnetization
Broyden mixing:
rms(total) = 0.99306E-01 rms(broyden)= 0.99199E-01
rms(prec ) = 0.11839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3498
2.3054 1.1245 0.9847 0.9847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66029062
-Hartree energ DENC = -20687.58932773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.41998668
PAW double counting = 18930.86698355 -18786.61504434
entropy T*S EENTRO = 0.02138981
eigenvalues EBANDS = -2251.59799646
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59201227 eV
energy without entropy = -383.61340208 energy(sigma->0) = -383.59914221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5670652E-01 (-0.1007932E-01)
number of electron 183.9999979 magnetization
augmentation part 6.1561604 magnetization
Broyden mixing:
rms(total) = 0.87335E-01 rms(broyden)= 0.87258E-01
rms(prec ) = 0.10302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2964
2.2716 1.2385 0.9516 1.0103 1.0103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66029062
-Hartree energ DENC = -20706.16934046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.96008623
PAW double counting = 19009.06626514 -18864.77801576
entropy T*S EENTRO = 0.04038611
eigenvalues EBANDS = -2233.55668324
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53530575 eV
energy without entropy = -383.57569186 energy(sigma->0) = -383.54876779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1298715E-01 (-0.2805751E-01)
number of electron 183.9999979 magnetization
augmentation part 6.1557808 magnetization
Broyden mixing:
rms(total) = 0.10063E+00 rms(broyden)= 0.10033E+00
rms(prec ) = 0.11700E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2136
2.1660 1.6938 1.0634 1.0634 0.6476 0.6476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66029062
-Hartree energ DENC = -20718.08747716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.16419586
PAW double counting = 18994.15425024 -18849.80765918
entropy T*S EENTRO = 0.03875124
eigenvalues EBANDS = -2221.88637582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52231860 eV
energy without entropy = -383.56106985 energy(sigma->0) = -383.53523568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2317534E-01 (-0.2324589E-01)
number of electron 183.9999979 magnetization
augmentation part 6.1561655 magnetization
Broyden mixing:
rms(total) = 0.71597E-01 rms(broyden)= 0.71232E-01
rms(prec ) = 0.83788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0908
2.1712 1.7156 1.0792 1.0792 0.6614 0.5306 0.3986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66029062
-Hartree energ DENC = -20728.66682533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36888236
PAW double counting = 18985.82484586 -18841.43926275
entropy T*S EENTRO = 0.04130868
eigenvalues EBANDS = -2211.53008832
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49914326 eV
energy without entropy = -383.54045194 energy(sigma->0) = -383.51291282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.8843834E-02 (-0.4368716E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1547128 magnetization
Broyden mixing:
rms(total) = 0.31489E-01 rms(broyden)= 0.31310E-01
rms(prec ) = 0.45809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2204
2.5003 2.5003 1.0856 1.0856 0.8894 0.8894 0.4062 0.4062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66029062
-Hartree energ DENC = -20732.75682134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45325486
PAW double counting = 18989.94824353 -18845.55437358
entropy T*S EENTRO = 0.03960510
eigenvalues EBANDS = -2207.52220422
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49029943 eV
energy without entropy = -383.52990452 energy(sigma->0) = -383.50350113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.8116606E-02 (-0.2086084E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1521952 magnetization
Broyden mixing:
rms(total) = 0.32374E-01 rms(broyden)= 0.32304E-01
rms(prec ) = 0.40937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2382
2.8027 2.6322 1.0884 1.0884 0.9674 0.9080 0.9080 0.3745 0.3745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66029062
-Hartree energ DENC = -20753.64011519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.83796054
PAW double counting = 18980.41730054 -18835.97058175
entropy T*S EENTRO = 0.03787727
eigenvalues EBANDS = -2187.06662045
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48218282 eV
energy without entropy = -383.52006009 energy(sigma->0) = -383.49480857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3396010E-02 (-0.1053639E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1491015 magnetization
Broyden mixing:
rms(total) = 0.19073E-01 rms(broyden)= 0.19050E-01
rms(prec ) = 0.25677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2751
3.2967 2.5349 1.2096 1.2096 1.0186 1.0186 0.9907 0.7089 0.3818 0.3818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66029062
-Hartree energ DENC = -20763.18711885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97067988
PAW double counting = 18961.08046367 -18816.62120535
entropy T*S EENTRO = 0.03822873
eigenvalues EBANDS = -2177.66862313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48557883 eV
energy without entropy = -383.52380756 energy(sigma->0) = -383.49832174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1203661E-01 (-0.4487666E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1492515 magnetization
Broyden mixing:
rms(total) = 0.10020E-01 rms(broyden)= 0.99669E-02
rms(prec ) = 0.14751E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3668
3.9682 2.4609 1.9711 1.1574 1.1574 0.9649 0.9649 0.9289 0.7001 0.3807
0.3807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66029062
-Hartree energ DENC = -20772.31368234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04734436
PAW double counting = 18936.82442654 -18792.35316067
entropy T*S EENTRO = 0.03896534
eigenvalues EBANDS = -2168.64350489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49761544 eV
energy without entropy = -383.53658078 energy(sigma->0) = -383.51060389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1296534E-01 (-0.3304439E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1487402 magnetization
Broyden mixing:
rms(total) = 0.16173E-01 rms(broyden)= 0.16136E-01
rms(prec ) = 0.18644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3792
4.2784 2.4158 2.2231 1.0613 1.0613 1.0939 1.0939 0.9445 0.8083 0.8083
0.3808 0.3808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66029062
-Hartree energ DENC = -20779.91223520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11114547
PAW double counting = 18927.25082544 -18782.77881166
entropy T*S EENTRO = 0.03987074
eigenvalues EBANDS = -2161.12337179
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51058078 eV
energy without entropy = -383.55045152 energy(sigma->0) = -383.52387103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.7734808E-02 (-0.1735749E-03)
number of electron 183.9999979 magnetization
augmentation part 6.1485998 magnetization
Broyden mixing:
rms(total) = 0.63874E-02 rms(broyden)= 0.63527E-02
rms(prec ) = 0.80968E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4271
4.8062 2.4360 2.4360 1.2794 1.2794 1.0346 1.0341 1.0341 0.8674 0.8674
0.7168 0.3808 0.3808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66029062
-Hartree energ DENC = -20782.66650300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12026547
PAW double counting = 18929.02553960 -18784.55334039
entropy T*S EENTRO = 0.03900832
eigenvalues EBANDS = -2158.38528180
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51831559 eV
energy without entropy = -383.55732391 energy(sigma->0) = -383.53131836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.8635890E-02 (-0.8462717E-04)
number of electron 183.9999979 magnetization
augmentation part 6.1486356 magnetization
Broyden mixing:
rms(total) = 0.37380E-02 rms(broyden)= 0.37246E-02
rms(prec ) = 0.49615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4947
5.8614 2.7331 2.4423 1.2353 1.2353 1.0880 1.0880 0.9305 0.9305 1.0165
0.9275 0.6750 0.3808 0.3808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66029062
-Hartree energ DENC = -20784.98167293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12241179
PAW double counting = 18934.01616226 -18789.54272657
entropy T*S EENTRO = 0.03882047
eigenvalues EBANDS = -2156.08194272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52695148 eV
energy without entropy = -383.56577195 energy(sigma->0) = -383.53989164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4804711E-02 (-0.2986054E-04)
number of electron 183.9999979 magnetization
augmentation part 6.1486248 magnetization
Broyden mixing:
rms(total) = 0.32265E-02 rms(broyden)= 0.32202E-02
rms(prec ) = 0.40447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5571
6.5015 2.9030 2.3377 1.4409 1.4409 1.4835 1.1153 1.1153 0.9508 0.9508
0.8497 0.8497 0.3808 0.3808 0.6555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66029062
-Hartree energ DENC = -20786.43132275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12147298
PAW double counting = 18933.30089552 -18788.82605313
entropy T*S EENTRO = 0.03879090
eigenvalues EBANDS = -2154.63753592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53175619 eV
energy without entropy = -383.57054709 energy(sigma->0) = -383.54468649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5464309E-02 (-0.3779156E-04)
number of electron 183.9999979 magnetization
augmentation part 6.1485711 magnetization
Broyden mixing:
rms(total) = 0.25059E-02 rms(broyden)= 0.24980E-02
rms(prec ) = 0.30107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6246
6.9691 3.5908 2.2763 2.2763 1.2371 1.2371 0.9348 0.9348 1.1209 0.9938
0.9938 0.9985 0.9985 0.3808 0.3808 0.6695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66029062
-Hartree energ DENC = -20787.10289148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11345589
PAW double counting = 18934.21882157 -18789.74335688
entropy T*S EENTRO = 0.03899908
eigenvalues EBANDS = -2153.96424490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53722050 eV
energy without entropy = -383.57621958 energy(sigma->0) = -383.55022019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3836880E-02 (-0.2741799E-04)
number of electron 183.9999979 magnetization
augmentation part 6.1482085 magnetization
Broyden mixing:
rms(total) = 0.12063E-02 rms(broyden)= 0.12017E-02
rms(prec ) = 0.14633E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6510
7.5271 3.8660 2.3788 2.3788 1.2570 1.2570 0.3808 0.3808 1.2002 1.2002
0.9799 0.9799 0.9070 0.9070 0.9471 0.8414 0.6773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66029062
-Hartree energ DENC = -20787.51299281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10977529
PAW double counting = 18938.68194261 -18794.20764453
entropy T*S EENTRO = 0.03890104
eigenvalues EBANDS = -2153.55303520
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54105738 eV
energy without entropy = -383.57995842 energy(sigma->0) = -383.55402439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1130620E-02 (-0.6377046E-05)
number of electron 183.9999979 magnetization
augmentation part 6.1482907 magnetization
Broyden mixing:
rms(total) = 0.13080E-02 rms(broyden)= 0.13041E-02
rms(prec ) = 0.14949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6798
7.9094 4.2966 2.4519 2.4519 1.3490 1.3490 1.0963 1.0963 0.3808 0.3808
1.2137 1.0532 1.0532 0.9004 0.9004 0.8425 0.8425 0.6691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66029062
-Hartree energ DENC = -20787.58877424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10646224
PAW double counting = 18938.38186933 -18793.90693830
entropy T*S EENTRO = 0.03883403
eigenvalues EBANDS = -2153.47563727
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54218800 eV
energy without entropy = -383.58102203 energy(sigma->0) = -383.55513268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.8195741E-03 (-0.3412448E-05)
number of electron 183.9999979 magnetization
augmentation part 6.1483845 magnetization
Broyden mixing:
rms(total) = 0.75087E-03 rms(broyden)= 0.75069E-03
rms(prec ) = 0.88393E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7201
8.3883 4.6679 2.6053 2.6053 1.1174 1.1174 1.4287 1.3486 1.3486 0.3808
0.3808 1.0112 1.0112 0.9257 0.9257 0.9544 0.8958 0.8958 0.6734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66029062
-Hartree energ DENC = -20787.60753313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10458022
PAW double counting = 18937.51251735 -18793.03738550
entropy T*S EENTRO = 0.03886167
eigenvalues EBANDS = -2153.45604441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54300757 eV
energy without entropy = -383.58186924 energy(sigma->0) = -383.55596146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4452356E-03 (-0.1753362E-05)
number of electron 183.9999979 magnetization
augmentation part 6.1483767 magnetization
Broyden mixing:
rms(total) = 0.37642E-03 rms(broyden)= 0.37256E-03
rms(prec ) = 0.44880E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7519
8.5838 5.0730 2.7933 2.5607 1.9429 1.0746 1.0746 1.3131 1.3131 1.3213
0.3808 0.3808 1.0191 1.0191 0.8875 0.8875 0.9472 0.9472 0.8440 0.6735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66029062
-Hartree energ DENC = -20787.62936213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10426336
PAW double counting = 18936.88048051 -18792.40525284
entropy T*S EENTRO = 0.03890931
eigenvalues EBANDS = -2153.43448725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54345281 eV
energy without entropy = -383.58236212 energy(sigma->0) = -383.55642258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2241055E-03 (-0.7913806E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1483587 magnetization
Broyden mixing:
rms(total) = 0.39695E-03 rms(broyden)= 0.39630E-03
rms(prec ) = 0.45247E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7610
8.6398 5.3854 3.0271 2.5078 2.1276 1.0785 1.0785 0.3808 0.3808 1.3531
1.3531 1.0281 1.0281 1.1796 1.1796 0.9248 0.9248 1.0404 0.8451 0.8451
0.6731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66029062
-Hartree energ DENC = -20787.63531254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10434420
PAW double counting = 18936.84598802 -18792.37091396
entropy T*S EENTRO = 0.03891696
eigenvalues EBANDS = -2153.42869581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54367691 eV
energy without entropy = -383.58259388 energy(sigma->0) = -383.55664923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9000874E-04 (-0.3444717E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1483417 magnetization
Broyden mixing:
rms(total) = 0.15138E-03 rms(broyden)= 0.15064E-03
rms(prec ) = 0.18572E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7701
8.6586 5.5502 3.1823 2.5370 1.8655 1.8655 1.4224 1.4224 1.0974 1.0974
0.3808 0.3808 1.0224 1.0224 1.1569 1.1569 0.8979 0.8979 0.9448 0.8553
0.8553 0.6731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66029062
-Hartree energ DENC = -20787.63782106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10441079
PAW double counting = 18936.85207960 -18792.37708941
entropy T*S EENTRO = 0.03889644
eigenvalues EBANDS = -2153.42623951
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54376692 eV
energy without entropy = -383.58266336 energy(sigma->0) = -383.55673240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5159697E-04 (-0.1913589E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1483426 magnetization
Broyden mixing:
rms(total) = 0.80281E-04 rms(broyden)= 0.79619E-04
rms(prec ) = 0.10641E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8092
8.7423 5.9840 3.7297 2.5185 2.5185 1.4700 1.4700 1.0908 1.0908 1.3076
1.3076 0.3808 0.3808 1.3093 1.0266 1.0266 1.0303 1.0303 0.9060 0.9060
0.8563 0.8563 0.6731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66029062
-Hartree energ DENC = -20787.63708923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10427727
PAW double counting = 18936.76602867 -18792.29103239
entropy T*S EENTRO = 0.03888957
eigenvalues EBANDS = -2153.42688862
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54381852 eV
energy without entropy = -383.58270809 energy(sigma->0) = -383.55678171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3182692E-04 (-0.1416943E-06)
number of electron 183.9999979 magnetization
augmentation part 6.1483414 magnetization
Broyden mixing:
rms(total) = 0.83905E-04 rms(broyden)= 0.83845E-04
rms(prec ) = 0.95378E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8123
8.7885 6.1195 3.8698 2.5706 2.5706 1.5853 1.5853 1.6111 1.1019 1.1019
1.3434 1.3434 0.3808 0.3808 1.0259 1.0259 0.9020 0.9020 1.0092 1.0092
0.9079 0.8442 0.8442 0.6731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66029062
-Hartree energ DENC = -20787.64256466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10439995
PAW double counting = 18936.75800924 -18792.28303988
entropy T*S EENTRO = 0.03889047
eigenvalues EBANDS = -2153.42154168
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54385035 eV
energy without entropy = -383.58274081 energy(sigma->0) = -383.55681383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1050616E-04 (-0.5120930E-07)
number of electron 183.9999979 magnetization
augmentation part 6.1483373 magnetization
Broyden mixing:
rms(total) = 0.10995E-03 rms(broyden)= 0.10986E-03
rms(prec ) = 0.12114E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8471
8.9040 6.4499 4.3181 2.6519 2.5884 2.1582 1.4539 1.4539 1.0923 1.0923
1.3636 1.3636 0.3808 0.3808 1.1522 1.1522 1.0415 1.0415 0.9089 0.9089
0.9797 0.9348 0.8669 0.8669 0.6731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66029062
-Hartree energ DENC = -20787.64283870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10440451
PAW double counting = 18936.81915534 -18792.34418432
entropy T*S EENTRO = 0.03888593
eigenvalues EBANDS = -2153.42127984
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54386085 eV
energy without entropy = -383.58274679 energy(sigma->0) = -383.55682283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1079461E-04 (-0.4761889E-07)
number of electron 183.9999979 magnetization
augmentation part 6.1483386 magnetization
Broyden mixing:
rms(total) = 0.49722E-04 rms(broyden)= 0.49398E-04
rms(prec ) = 0.53837E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8244
8.9650 6.5239 4.4267 2.8257 2.5414 2.1773 1.3423 1.3423 1.5849 1.0925
1.0925 1.3215 1.3215 0.3808 0.3808 1.0139 1.0139 1.0600 0.9843 0.9843
0.8997 0.8997 0.6731 0.8582 0.8582 0.8693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66029062
-Hartree energ DENC = -20787.64210899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10437312
PAW double counting = 18936.80588779 -18792.33087617
entropy T*S EENTRO = 0.03889098
eigenvalues EBANDS = -2153.42203460
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54387165 eV
energy without entropy = -383.58276263 energy(sigma->0) = -383.55683531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1566041E-05 (-0.1441803E-07)
number of electron 183.9999979 magnetization
augmentation part 6.1483386 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.66029062
-Hartree energ DENC = -20787.64130774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10434064
PAW double counting = 18936.78902105 -18792.31401140
entropy T*S EENTRO = 0.03889200
eigenvalues EBANDS = -2153.42280398
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54387321 eV
energy without entropy = -383.58276522 energy(sigma->0) = -383.55683721
--------------------------------------------------------------------------------------------------------
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 -57.6033 2 -57.5213 3 -57.9201 4 -57.7089 5 -57.6349
6 -58.0396 7 -93.1688 8 -93.4772 9 -93.2714 10 -92.9859
11 -92.9391 12 -93.2494 13 -93.6064 14 -93.2903 15 -93.0273
16 -93.1663 17 -79.4760 18 -79.9029 19 -80.4111 20 -80.1675
21 -79.5687 22 -79.9267 23 -80.5221 24 -80.2980 25 -72.1468
26 -72.3298 27 -72.4738 28 -72.1522 29 -72.6698 30 -72.3664
31 -41.7055 32 -41.6263 33 -43.5242 34 -41.3329 35 -41.2795
36 -41.3662 37 -41.7157 38 -41.7392 39 -41.6863 40 -44.7605
41 -44.5815 42 -40.0313 43 -39.9314 44 -39.9911 45 -39.9853
46 -39.8965 47 -39.9721 48 -43.0371 49 -43.0588 50 -43.1675
51 -43.1872 52 -41.8342 53 -41.7385 54 -43.6531 55 -41.4618
56 -41.4045 57 -41.4759 58 -41.8244 59 -41.8745 60 -41.8076
61 -44.8355 62 -44.7391 63 -40.0639 64 -40.0140 65 -40.1044
66 -40.0830 67 -40.1045 68 -40.1439 69 -43.3693 70 -43.3148
71 -43.1076 72 -43.1305
E-fermi : -5.3220 XC(G=0): -1.0424 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0826 2.00000
2 -24.9219 2.00000
3 -24.5195 2.00000
4 -24.4150 2.00000
5 -24.2683 2.00000
6 -24.1992 2.00000
7 -23.7411 2.00000
8 -23.6769 2.00000
9 -20.8491 2.00000
10 -20.6579 2.00000
11 -20.5327 2.00000
12 -20.4731 2.00000
13 -19.7977 2.00000
14 -19.7071 2.00000
15 -17.3345 2.00000
16 -17.2185 2.00000
17 -16.8400 2.00000
18 -16.7348 2.00000
19 -16.4414 2.00000
20 -16.3464 2.00000
21 -13.7526 2.00000
22 -13.7257 2.00000
23 -13.4704 2.00000
24 -13.3310 2.00000
25 -13.0207 2.00000
26 -12.9494 2.00000
27 -12.5517 2.00000
28 -12.4169 2.00000
29 -12.4135 2.00000
30 -12.3191 2.00000
31 -11.8328 2.00000
32 -11.7463 2.00000
33 -11.7394 2.00000
34 -11.5865 2.00000
35 -11.5232 2.00000
36 -11.4492 2.00000
37 -10.7303 2.00000
38 -10.6186 2.00000
39 -10.3264 2.00000
40 -10.2211 2.00000
41 -10.0427 2.00000
42 -9.9835 2.00000
43 -9.8902 2.00000
44 -9.8049 2.00000
45 -9.7983 2.00000
46 -9.7726 2.00000
47 -9.7057 2.00000
48 -9.6257 2.00000
49 -9.5671 2.00000
50 -9.5029 2.00000
51 -9.3682 2.00000
52 -9.3313 2.00000
53 -9.2887 2.00000
54 -9.1765 2.00000
55 -9.1654 2.00000
56 -9.1020 2.00000
57 -8.8473 2.00000
58 -8.7980 2.00000
59 -8.7547 2.00000
60 -8.7111 2.00000
61 -8.6376 2.00000
62 -8.4751 2.00000
63 -8.3223 2.00000
64 -8.2442 2.00000
65 -8.2230 2.00000
66 -8.1387 2.00000
67 -8.0307 2.00000
68 -8.0249 2.00000
69 -7.8667 2.00000
70 -7.7892 2.00000
71 -7.7391 2.00000
72 -7.5458 2.00000
73 -7.4894 2.00000
74 -7.4078 2.00000
75 -7.3270 2.00000
76 -7.2377 2.00000
77 -7.2047 2.00000
78 -7.1287 2.00000
79 -7.0848 2.00000
80 -7.0071 2.00000
81 -6.8828 2.00000
82 -6.8490 2.00000
83 -6.7216 2.00000
84 -6.6764 2.00000
85 -6.2639 2.00000
86 -6.2406 2.00000
87 -6.0527 2.00000
88 -6.0258 2.00001
89 -5.8374 2.00163
90 -5.5514 2.06885
91 -5.5049 2.02752
92 -5.4571 1.90198
93 -0.9416 -0.00000
94 -0.7429 -0.00000
95 -0.5449 -0.00000
96 -0.4565 -0.00000
97 -0.2902 -0.00000
98 -0.2716 -0.00000
99 -0.1183 -0.00000
100 -0.0582 -0.00000
101 0.0274 0.00000
102 0.1919 0.00000
103 0.2165 0.00000
104 0.2419 0.00000
105 0.2901 0.00000
106 0.3475 0.00000
107 0.3982 0.00000
108 0.4313 0.00000
109 0.4651 0.00000
110 0.4734 0.00000
111 0.5256 0.00000
112 0.5839 0.00000
113 0.6054 0.00000
114 0.6576 0.00000
115 0.7095 0.00000
116 0.7147 0.00000
117 0.7425 0.00000
118 0.7721 0.00000
119 0.8085 0.00000
120 0.8298 0.00000
121 0.8472 0.00000
122 0.8752 0.00000
123 0.9177 0.00000
124 0.9239 0.00000
125 0.9937 0.00000
126 1.0138 0.00000
127 1.0651 0.00000
128 1.0705 0.00000
129 1.0895 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.538 0.000 -0.003 -0.001 -0.000 0.010 0.004
13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.004 -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
-0.000 -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 -18.652
total augmentation occupancy for first ion, spin component: 1
7.261 -3.077 0.016 -0.194 -0.114 0.002 -0.030 -0.017
-3.077 1.330 -0.011 0.156 0.083 -0.001 0.017 0.009
0.016 -0.011 1.593 -0.006 0.003 0.136 0.005 -0.006
-0.194 0.156 -0.006 1.599 -0.007 0.005 0.128 0.002
-0.114 0.083 0.003 -0.007 1.592 -0.006 0.002 0.128
0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.017 0.009 -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 3018.82296 5441.88316 5989.94174 976.12484 1041.42504 -850.74015
Hartree 5106.83761 7464.19159 8216.60568 745.06471 878.19954 -810.13815
E(xc) -724.01964 -723.57271 -724.04475 0.72034 0.40534 0.01057
Local -10106.91278-14868.22476-16210.81739 -1678.79986 -1906.59754 1673.38723
n-local -63.60279 -63.53214 -66.30266 0.23942 0.51842 1.07624
augment 10.07560 9.30444 11.91822 -2.12905 -0.60077 -0.49622
Kinetic 2734.20912 2716.24308 2758.73734 -41.20104 -13.16585 -13.06238
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.8271785 -10.9445989 -11.1990823 0.0193552 0.1841861 0.0371343
in kB -2.1054708 -1.9483542 -1.9936573 0.0034456 0.0327888 0.0066106
external PRESSURE = -2.0158275 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.936E+02 0.361E+02 -.640E+02 -.905E+02 -.363E+02 0.632E+02 -.305E+01 0.129E+00 0.826E+00 -.139E-05 -.361E-04 0.161E-04
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0.105E+03 -.186E+03 -.275E+03 -.130E+03 0.184E+03 0.304E+03 0.250E+02 0.152E+01 -.287E+02 -.238E-05 -.760E-04 0.950E-05
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0.829E+02 0.890E+00 0.623E+02 -.890E+02 0.537E+00 -.659E+02 0.602E+01 -.142E+01 0.363E+01 -.879E-04 0.399E-04 -.107E-04
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0.431E+02 -.212E+02 0.291E+02 -.459E+02 0.244E+02 -.323E+02 0.282E+01 -.323E+01 0.322E+01 0.226E-05 -.174E-04 0.147E-04
0.163E+02 -.101E+02 -.731E+02 -.165E+02 0.122E+02 0.780E+02 0.199E+00 -.209E+01 -.496E+01 -.116E-04 -.191E-04 -.702E-05
0.471E+02 0.595E+02 -.201E+02 -.496E+02 -.642E+02 0.203E+02 0.249E+01 0.474E+01 -.226E+00 0.628E-05 0.113E-04 0.113E-04
0.376E+02 0.747E+02 0.154E+02 -.391E+02 -.799E+02 -.158E+02 0.142E+01 0.518E+01 0.335E+00 0.363E-05 -.111E-04 0.975E-05
0.368E+02 -.848E+01 0.671E+02 -.382E+02 0.108E+02 -.717E+02 0.143E+01 -.234E+01 0.459E+01 -.658E-05 0.263E-04 -.174E-04
0.589E+02 0.177E+01 -.247E+02 -.620E+02 0.440E+00 0.286E+02 0.304E+01 -.222E+01 -.386E+01 -.118E-04 0.252E-04 0.367E-04
-.214E+02 0.126E+03 -.137E+02 0.223E+02 -.134E+03 0.136E+02 -.808E+00 0.826E+01 0.947E-01 -.382E-05 0.149E-04 0.170E-04
0.167E+02 0.298E+02 0.111E+03 -.199E+02 -.307E+02 -.118E+03 0.320E+01 0.837E+00 0.764E+01 -.133E-04 0.388E-05 0.179E-05
-.557E+02 0.217E+02 -.397E+02 0.571E+02 -.229E+02 0.422E+02 -.137E+01 0.125E+01 -.249E+01 -.670E-05 -.308E-04 -.200E-04
-.684E+02 0.227E+01 0.334E+02 0.704E+02 -.229E+01 -.357E+02 -.197E+01 0.182E-01 0.237E+01 -.151E-05 -.926E-05 -.239E-05
0.117E+02 -.505E+02 -.262E+02 -.134E+02 0.531E+02 0.265E+02 0.168E+01 -.256E+01 -.268E+00 -.515E-04 0.153E-04 -.150E-04
0.231E+01 0.147E+02 -.516E+02 -.336E+01 -.170E+02 0.536E+02 0.103E+01 0.220E+01 -.196E+01 -.453E-04 -.263E-04 -.894E-06
0.258E+02 -.315E+02 0.115E+01 -.287E+02 0.315E+02 -.914E+00 0.298E+01 0.151E-01 -.247E+00 -.254E-04 0.378E-05 -.789E-05
-.227E+02 -.637E+02 0.652E+00 0.237E+02 0.665E+02 -.121E+00 -.102E+01 -.285E+01 -.547E+00 -.188E-04 0.261E-05 -.144E-04
0.204E+02 0.338E+02 0.657E+02 -.240E+02 -.391E+02 -.690E+02 0.354E+01 0.536E+01 0.327E+01 -.157E-04 0.667E-05 -.576E-05
-.884E+02 -.242E+02 0.532E+02 0.948E+02 0.248E+02 -.558E+02 -.660E+01 -.591E+00 0.262E+01 -.174E-04 -.190E-05 0.618E-06
-.776E+02 0.423E+02 -.377E+02 0.822E+02 -.476E+02 0.397E+02 -.450E+01 0.528E+01 -.199E+01 0.543E-04 -.797E-04 0.233E-05
-.667E+02 -.726E+02 0.140E+02 0.703E+02 0.783E+02 -.169E+02 -.358E+01 -.561E+01 0.283E+01 0.385E-04 0.663E-04 -.586E-04
-----------------------------------------------------------------------------------------------
-.431E+02 0.218E+02 0.924E+02 -.711E-13 0.114E-12 0.423E-12 0.431E+02 -.218E+02 -.923E+02 -.185E-02 0.373E-04 0.117E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.53260 11.10147 6.32929 0.007798 0.002473 -0.008325
10.91068 8.92149 8.52557 0.000081 -0.004493 -0.000587
13.66252 10.79257 6.17168 -0.005190 0.003052 0.000792
17.72583 6.55247 4.64976 -0.000806 0.002845 0.001645
15.80488 7.39764 6.95383 -0.001851 -0.002250 -0.005390
15.42097 4.55696 4.02645 -0.003496 -0.001198 0.001532
9.96052 10.44053 7.99486 -0.035767 -0.019024 -0.008302
12.18947 11.94449 6.26587 -0.015530 -0.007577 0.005366
6.80319 10.11300 8.33382 -0.015694 -0.019311 0.006203
5.13431 8.45361 10.18395 -0.001532 0.018264 -0.009661
6.68314 7.13895 7.84480 -0.008197 0.013774 -0.012488
17.58220 7.22152 6.40497 0.001693 -0.024526 0.002185
17.24745 4.77094 4.38028 0.006329 0.002129 -0.007108
19.57370 9.61936 6.91043 0.000656 -0.005766 0.001411
19.29886 11.79419 8.97068 0.237330 0.075646 0.069153
18.39139 12.31405 6.12713 -0.096816 0.039848 0.236576
10.06017 11.64520 9.12374 0.029853 0.031920 0.002648
8.37310 10.00001 7.87458 0.043419 0.009278 -0.003366
12.23789 12.83282 7.69191 0.016750 0.015371 0.007908
12.19924 12.96323 4.94968 0.040139 0.013255 -0.022137
18.44098 6.23980 7.42552 -0.006937 0.042190 0.001457
18.26244 8.72193 6.47992 0.011580 0.020026 0.006094
17.70439 3.99726 5.79437 0.000805 0.011854 0.000825
18.14044 4.03387 3.18137 0.013612 0.012251 0.028960
6.21476 8.53871 8.80543 0.000109 0.013002 -0.005659
6.71934 7.38456 6.14018 0.023359 0.002751 0.002885
3.70788 9.41927 10.07725 0.011187 0.011130 0.016493
19.10907 11.24145 7.31565 -0.032399 -0.003660 -0.087523
18.72336 11.92697 4.48860 0.188662 -0.051265 -0.218139
20.88987 12.19336 9.51862 -0.284476 -0.064793 -0.006239
10.51980 10.29300 5.57842 -0.000508 -0.000036 0.003557
9.78446 11.84421 5.99826 -0.000394 -0.003017 0.003189
10.77321 12.28943 8.92668 -0.027980 -0.026825 0.006000
10.81111 8.10153 7.79821 -0.001643 -0.003153 0.000281
10.53111 8.56016 9.49326 -0.001075 -0.001357 0.001893
11.98188 9.14180 8.64941 0.002783 0.000042 0.000667
14.61571 11.34540 6.16025 0.005306 0.005674 0.001160
13.61988 10.18075 5.25727 -0.000765 -0.001460 -0.003845
13.69153 10.10915 7.03303 -0.001504 0.000151 0.002895
12.99522 13.41998 7.84604 -0.018445 -0.008081 -0.003408
13.05022 13.13739 4.51663 -0.039997 -0.008471 0.017888
6.63132 11.02697 9.50351 -0.000825 0.001121 -0.001593
6.03923 10.64561 7.16783 -0.001033 0.001111 -0.002377
4.74856 7.01992 10.30653 -0.000559 -0.009816 0.006491
5.82622 8.94135 11.41191 0.000388 0.003351 -0.001737
8.06085 6.70580 8.21912 0.002519 -0.002221 -0.004645
5.68920 6.07142 8.15069 -0.002116 -0.005561 0.000111
7.51250 7.86681 5.72243 -0.022711 -0.010694 0.007386
5.86479 7.60093 5.63203 -0.002886 0.003184 -0.003118
3.70351 10.37220 10.43203 0.001612 -0.014584 -0.008315
3.02881 9.30062 9.32980 -0.002251 -0.000148 -0.001713
17.14331 7.18787 3.96033 0.003255 -0.000634 0.003996
18.78586 6.65481 4.35605 -0.002382 0.000676 0.001361
18.39531 5.29824 7.16205 -0.000255 -0.037291 -0.009744
15.23154 8.05720 6.28509 0.003357 0.001917 0.000497
15.76785 7.82657 7.96658 -0.001760 0.002150 0.004660
15.30082 6.41964 6.98852 -0.001652 0.000773 -0.000760
15.14200 3.49455 3.95739 0.004736 -0.004440 0.000305
15.14175 5.04024 3.07649 -0.002773 -0.002698 0.000471
14.80845 5.01417 4.81832 0.003060 -0.004516 0.001955
17.78857 3.03103 5.76010 0.007894 -0.010812 -0.004311
17.74300 3.95055 2.30196 -0.010713 -0.001723 -0.028628
20.23450 9.04502 8.11945 0.004013 -0.003933 0.004737
20.52406 9.61234 5.75943 -0.002325 0.000608 -0.000380
18.47786 13.03596 9.06928 -0.024983 0.022838 -0.004939
18.81229 10.73519 9.89485 -0.019317 -0.034482 0.017831
16.89671 12.30031 6.24473 0.047502 0.002077 -0.006820
18.90098 13.69137 6.39938 0.002726 -0.013300 -0.016952
18.23114 11.16149 4.03461 -0.030425 -0.002732 -0.007246
19.67298 11.99991 4.12134 -0.113029 -0.002679 0.050323
21.52690 11.44765 9.78319 0.056517 -0.041175 0.012373
21.39533 12.97230 9.10861 0.063963 0.072972 -0.036704
-----------------------------------------------------------------------------------
total drift: -0.004850 -0.026103 0.015495
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5438732129 eV
energy without entropy= -383.5827652153 energy(sigma->0) = -383.55683721
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.491 0.013 2.176
5 0.672 1.505 0.017 2.194
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.959
8 0.672 0.959 0.317 1.948
9 0.674 0.965 0.273 1.912
10 0.678 0.982 0.237 1.897
11 0.679 0.980 0.235 1.895
12 0.667 0.959 0.335 1.961
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.913
15 0.678 0.981 0.237 1.895
16 0.679 0.980 0.240 1.899
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 4.201
20 1.246 2.942 0.010 4.198
21 1.245 2.947 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.237 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.237 0.014 3.214
30 0.963 2.236 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.163
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.154 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.156
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.153
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.165
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 1508480. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8002. 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): 319.394
User time (sec): 314.847
System time (sec): 4.547
Elapsed time (sec): 319.858
Maximum memory used (kb): 2852856.
Average memory used (kb): N/A
Minor page faults: 247048
Major page faults: 0
Voluntary context switches: 5062