./neb0_image02_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:26:47
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 1.76
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 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)
0.351088900 0.555079020 0.421933850
0.363683940 0.446060350 0.568374670
0.455407220 0.539637610 0.411448360
0.590856900 0.327616450 0.309992670
0.526824310 0.369875430 0.463582920
0.514027820 0.227836520 0.268430550
0.332022160 0.522022490 0.532982080
0.406311390 0.597228940 0.417732310
0.226795030 0.505643650 0.555566910
0.171144720 0.422700680 0.678931960
0.222766350 0.356954210 0.522964410
0.586083230 0.361084490 0.426992080
0.574921110 0.238568450 0.292006100
0.652459510 0.481006850 0.460664290
0.643368990 0.589737370 0.598036630
0.612997210 0.615727290 0.408612380
0.335342790 0.582260050 0.608259140
0.279102790 0.500003890 0.524978090
0.407926740 0.641650990 0.512806450
0.406648190 0.648168820 0.329990260
0.614691060 0.311994840 0.495033490
0.608746390 0.436092470 0.432026770
0.590149850 0.199870160 0.386301580
0.604698280 0.201721490 0.212084250
0.207149590 0.426962650 0.587002370
0.223978070 0.369229790 0.409346600
0.123604170 0.470969480 0.671828690
0.636969970 0.562078250 0.487704100
0.624141250 0.596317710 0.299116830
0.696265950 0.609651260 0.634575950
0.350660050 0.514644260 0.371901950
0.326144180 0.592202510 0.399894480
0.359095540 0.614446600 0.595105120
0.360367790 0.405063020 0.519884170
0.351037000 0.428000190 0.632893070
0.399392800 0.457090810 0.576626040
0.487192510 0.567284680 0.410688410
0.453995510 0.509038590 0.350477220
0.456381030 0.505463030 0.468876050
0.433162980 0.671008760 0.523061570
0.434991450 0.656860270 0.301114820
0.221039360 0.551346520 0.633561980
0.201301880 0.532279170 0.477845120
0.158285470 0.350982000 0.687129940
0.194212270 0.447084660 0.760774910
0.268695160 0.335290760 0.547920070
0.189634080 0.303558060 0.543372020
0.250397060 0.393328640 0.381490680
0.195497920 0.380053100 0.375462720
0.123452440 0.518603080 0.695450640
0.100965360 0.465035460 0.622008000
0.571450420 0.359401060 0.264038240
0.626192620 0.332747410 0.290409410
0.613180010 0.264882540 0.477461760
0.507727230 0.402870460 0.419003300
0.525592260 0.391331620 0.531109170
0.510020290 0.320981870 0.465896220
0.504747850 0.174710410 0.263829630
0.504716910 0.252001120 0.205103240
0.493621870 0.250692180 0.321238860
0.592972220 0.151548320 0.383982180
0.591434400 0.197532120 0.153443400
0.674493490 0.452241330 0.541320950
0.684135330 0.480610350 0.383964440
0.615910420 0.651847130 0.604608650
0.627065220 0.536696320 0.659719840
0.563277200 0.615028310 0.416322420
0.630033530 0.684541870 0.426607770
0.607649350 0.558028950 0.268920780
0.655777640 0.599990710 0.274773880
0.717569410 0.572408080 0.652213010
0.713188610 0.648618320 0.607273450
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)
0.35108890 0.55507902 0.42193385
0.36368394 0.44606035 0.56837467
0.45540722 0.53963761 0.41144836
0.59085690 0.32761645 0.30999267
0.52682431 0.36987543 0.46358292
0.51402782 0.22783652 0.26843055
0.33202216 0.52202249 0.53298208
0.40631139 0.59722894 0.41773231
0.22679503 0.50564365 0.55556691
0.17114472 0.42270068 0.67893196
0.22276635 0.35695421 0.52296441
0.58608323 0.36108449 0.42699208
0.57492111 0.23856845 0.29200610
0.65245951 0.48100685 0.46066429
0.64336899 0.58973737 0.59803663
0.61299721 0.61572729 0.40861238
0.33534279 0.58226005 0.60825914
0.27910279 0.50000389 0.52497809
0.40792674 0.64165099 0.51280645
0.40664819 0.64816882 0.32999026
0.61469106 0.31199484 0.49503349
0.60874639 0.43609247 0.43202677
0.59014985 0.19987016 0.38630158
0.60469828 0.20172149 0.21208425
0.20714959 0.42696265 0.58700237
0.22397807 0.36922979 0.40934660
0.12360417 0.47096948 0.67182869
0.63696997 0.56207825 0.48770410
0.62414125 0.59631771 0.29911683
0.69626595 0.60965126 0.63457595
0.35066005 0.51464426 0.37190195
0.32614418 0.59220251 0.39989448
0.35909554 0.61444660 0.59510512
0.36036779 0.40506302 0.51988417
0.35103700 0.42800019 0.63289307
0.39939280 0.45709081 0.57662604
0.48719251 0.56728468 0.41068841
0.45399551 0.50903859 0.35047722
0.45638103 0.50546303 0.46887605
0.43316298 0.67100876 0.52306157
0.43499145 0.65686027 0.30111482
0.22103936 0.55134652 0.63356198
0.20130188 0.53227917 0.47784512
0.15828547 0.35098200 0.68712994
0.19421227 0.44708466 0.76077491
0.26869516 0.33529076 0.54792007
0.18963408 0.30355806 0.54337202
0.25039706 0.39332864 0.38149068
0.19549792 0.38005310 0.37546272
0.12345244 0.51860308 0.69545064
0.10096536 0.46503546 0.62200800
0.57145042 0.35940106 0.26403824
0.62619262 0.33274741 0.29040941
0.61318001 0.26488254 0.47746176
0.50772723 0.40287046 0.41900330
0.52559226 0.39133162 0.53110917
0.51002029 0.32098187 0.46589622
0.50474785 0.17471041 0.26382963
0.50471691 0.25200112 0.20510324
0.49362187 0.25069218 0.32123886
0.59297222 0.15154832 0.38398218
0.59143440 0.19753212 0.15344340
0.67449349 0.45224133 0.54132095
0.68413533 0.48061035 0.38396444
0.61591042 0.65184713 0.60460865
0.62706522 0.53669632 0.65971984
0.56327720 0.61502831 0.41632242
0.63003353 0.68454187 0.42660777
0.60764935 0.55802895 0.26892078
0.65577764 0.59999071 0.27477388
0.71756941 0.57240808 0.65221301
0.71318861 0.64861832 0.60727345
position of ions in cartesian coordinates (Angst):
10.53266700 11.10158040 6.32900775
10.91051820 8.92120700 8.52562005
13.66221660 10.79275220 6.17172540
17.72570700 6.55232900 4.64989005
15.80472930 7.39750860 6.95374380
15.42083460 4.55673040 4.02645825
9.96066480 10.44044980 7.99473120
12.18934170 11.94457880 6.26598465
6.80385090 10.11287300 8.33350365
5.13434160 8.45401360 10.18397940
6.68299050 7.13908420 7.84446615
17.58249690 7.22168980 6.40488120
17.24763330 4.77136900 4.38009150
19.57378530 9.62013700 6.90996435
19.30106970 11.79474740 8.97054945
18.38991630 12.31454580 6.12918570
10.06028370 11.64520100 9.12388710
8.37308370 10.00007780 7.87467135
12.23780220 12.83301980 7.69209675
12.19944570 12.96337640 4.94985390
18.44073180 6.23989680 7.42550235
18.26239170 8.72184940 6.48040155
17.70449550 3.99740320 5.79452370
18.14094840 4.03442980 3.18126375
6.21448770 8.53925300 8.80503555
6.71934210 7.38459580 6.14019900
3.70812510 9.41938960 10.07743035
19.10909910 11.24156500 7.31556150
18.72423750 11.92635420 4.48675245
20.88797850 12.19302520 9.51863925
10.51980150 10.29288520 5.57852925
9.78432540 11.84405020 5.99841720
10.77286620 12.28893200 8.92657680
10.81103370 8.10126040 7.79826255
10.53111000 8.56000380 9.49339605
11.98178400 9.14181620 8.64939060
14.61577530 11.34569360 6.16032615
13.61986530 10.18077180 5.25715830
13.69143090 10.10926060 7.03314075
12.99488940 13.42017520 7.84592355
13.04974350 13.13720540 4.51672230
6.63118080 11.02693040 9.50342970
6.03905640 10.64558340 7.16767680
4.74856410 7.01964000 10.30694910
5.82636810 8.94169320 11.41162365
8.06085480 6.70581520 8.21880105
5.68902240 6.07116120 8.15058030
7.51191180 7.86657280 5.72236020
5.86493760 7.60106200 5.63194080
3.70357320 10.37206160 10.43175960
3.02896080 9.30070920 9.33012000
17.14351260 7.18802120 3.96057360
18.78577860 6.65494820 4.35614115
18.39540030 5.29765080 7.16192640
15.23181690 8.05740920 6.28504950
15.76776780 7.82663240 7.96663755
15.30060870 6.41963740 6.98844330
15.14243550 3.49420820 3.95744445
15.14150730 5.04002240 3.07654860
14.80865610 5.01384360 4.81858290
17.78916660 3.03096640 5.75973270
17.74303200 3.95064240 2.30165100
20.23480470 9.04482660 8.11981425
20.52405990 9.61220700 5.75946660
18.47731260 13.03694260 9.06912975
18.81195660 10.73392640 9.89579760
16.89831600 12.30056620 6.24483630
18.90100590 13.69083740 6.39911655
18.22948050 11.16057900 4.03381170
19.67332920 11.99981420 4.12160820
21.52708230 11.44816160 9.78319515
21.39565830 12.97236640 9.10910175
--------------------------------------------------------------------------------------------------------
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 1508479. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8001. 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 2405
Maximum index for augmentation-charges 4252 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1617878E+04 (-0.4227182E+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 = 14450.56032307
-Hartree energ DENC = -19969.11655063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63650694
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02994924
eigenvalues EBANDS = -933.02226912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1617.87801321 eV
energy without entropy = 1617.90796245 energy(sigma->0) = 1617.88799629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1321090E+04 (-0.1243785E+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 = 14450.56032307
-Hartree energ DENC = -19969.11655063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63650694
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04668109
eigenvalues EBANDS = -2254.18847832
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.78843433 eV
energy without entropy = 296.74175324 energy(sigma->0) = 296.77287397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6547830E+03 (-0.6510706E+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 = 14450.56032307
-Hartree energ DENC = -19969.11655063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63650694
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01925129
eigenvalues EBANDS = -2908.94404754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.99456468 eV
energy without entropy = -358.01381597 energy(sigma->0) = -358.00098178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7548502E+02 (-0.7517104E+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 = 14450.56032307
-Hartree energ DENC = -19969.11655063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63650694
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03027388
eigenvalues EBANDS = -2984.44008699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.47958154 eV
energy without entropy = -433.50985542 energy(sigma->0) = -433.48967284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1712654E+01 (-0.1709945E+01)
number of electron 183.9999978 magnetization
augmentation part 8.2936280 magnetization
Broyden mixing:
rms(total) = 0.42653E+01 rms(broyden)= 0.42628E+01
rms(prec ) = 0.44256E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56032307
-Hartree energ DENC = -19969.11655063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.63650694
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03052833
eigenvalues EBANDS = -2986.15299522
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.19223532 eV
energy without entropy = -435.22276365 energy(sigma->0) = -435.20241143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4606535E+02 (-0.1503552E+02)
number of electron 183.9999982 magnetization
augmentation part 6.3960821 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= 1.1495
1.1495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56032307
-Hartree energ DENC = -20395.88159306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.98186157
PAW double counting = 10126.95249732 -9981.46851253
entropy T*S EENTRO = 0.04211558
eigenvalues EBANDS = -2533.55528191
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.12688436 eV
energy without entropy = -389.16899994 energy(sigma->0) = -389.14092289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3519794E+01 (-0.1241273E+01)
number of electron 183.9999981 magnetization
augmentation part 6.1015588 magnetization
Broyden mixing:
rms(total) = 0.10411E+01 rms(broyden)= 0.10408E+01
rms(prec ) = 0.10661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
1.2894 1.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56032307
-Hartree energ DENC = -20536.04161063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.20348063
PAW double counting = 15031.91251066 -14887.14835161
entropy T*S EENTRO = 0.04239260
eigenvalues EBANDS = -2397.37754083
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60709050 eV
energy without entropy = -385.64948310 energy(sigma->0) = -385.62122137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1452181E+01 (-0.2216998E+00)
number of electron 183.9999980 magnetization
augmentation part 6.1980045 magnetization
Broyden mixing:
rms(total) = 0.42983E+00 rms(broyden)= 0.42976E+00
rms(prec ) = 0.44916E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
2.2693 1.0755 1.0755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56032307
-Hartree energ DENC = -20607.05396908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.21192999
PAW double counting = 17258.45755264 -17113.90282818
entropy T*S EENTRO = 0.03203342
eigenvalues EBANDS = -2328.70165657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15490913 eV
energy without entropy = -384.18694255 energy(sigma->0) = -384.16558693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5506990E+00 (-0.1266037E+00)
number of electron 183.9999980 magnetization
augmentation part 6.1693163 magnetization
Broyden mixing:
rms(total) = 0.10612E+00 rms(broyden)= 0.10599E+00
rms(prec ) = 0.12487E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3352
2.3075 1.0747 0.9793 0.9793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56032307
-Hartree energ DENC = -20686.82322945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.38992209
PAW double counting = 18923.30061449 -18779.04699486
entropy T*S EENTRO = 0.01310039
eigenvalues EBANDS = -2252.23965150
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60421017 eV
energy without entropy = -383.61731056 energy(sigma->0) = -383.60857696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5838242E-01 (-0.1097352E-01)
number of electron 183.9999980 magnetization
augmentation part 6.1567015 magnetization
Broyden mixing:
rms(total) = 0.77482E-01 rms(broyden)= 0.77453E-01
rms(prec ) = 0.93669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3479
2.2181 1.4547 1.0920 1.0920 0.8826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56032307
-Hartree energ DENC = -20704.97022363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.93465909
PAW double counting = 19010.84153152 -18866.55686450
entropy T*S EENTRO = 0.02021480
eigenvalues EBANDS = -2234.61717370
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54582775 eV
energy without entropy = -383.56604255 energy(sigma->0) = -383.55256601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.3684412E-01 (-0.7290560E-02)
number of electron 183.9999980 magnetization
augmentation part 6.1583717 magnetization
Broyden mixing:
rms(total) = 0.52348E-01 rms(broyden)= 0.52267E-01
rms(prec ) = 0.67237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3263
2.1552 1.6881 1.1862 1.1862 0.8305 0.9119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56032307
-Hartree energ DENC = -20722.10761158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23278666
PAW double counting = 18988.12716750 -18843.75656870
entropy T*S EENTRO = 0.04146508
eigenvalues EBANDS = -2217.84825126
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50898363 eV
energy without entropy = -383.55044871 energy(sigma->0) = -383.52280533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1257452E-01 (-0.4474834E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1541714 magnetization
Broyden mixing:
rms(total) = 0.67496E-01 rms(broyden)= 0.67330E-01
rms(prec ) = 0.78338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2254
2.0358 2.0358 1.0265 1.0265 1.0012 1.0012 0.4505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56032307
-Hartree energ DENC = -20735.10198787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50302554
PAW double counting = 18988.73622399 -18844.33862936
entropy T*S EENTRO = 0.03826549
eigenvalues EBANDS = -2205.13533555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49640911 eV
energy without entropy = -383.53467460 energy(sigma->0) = -383.50916427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5789548E-02 (-0.4431837E-02)
number of electron 183.9999980 magnetization
augmentation part 6.1522771 magnetization
Broyden mixing:
rms(total) = 0.34873E-01 rms(broyden)= 0.34607E-01
rms(prec ) = 0.46828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2723
2.3900 2.3900 1.1445 1.1445 0.9031 0.9257 0.9257 0.3550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56032307
-Hartree energ DENC = -20740.63891254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60674546
PAW double counting = 18987.82677481 -18843.41770162
entropy T*S EENTRO = 0.04151640
eigenvalues EBANDS = -2199.71107074
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49061956 eV
energy without entropy = -383.53213596 energy(sigma->0) = -383.50445836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1126312E-02 (-0.2565570E-02)
number of electron 183.9999979 magnetization
augmentation part 6.1515265 magnetization
Broyden mixing:
rms(total) = 0.46325E-01 rms(broyden)= 0.46169E-01
rms(prec ) = 0.54459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3165
2.7418 2.7418 1.0915 1.0915 1.0584 1.0584 0.8789 0.8789 0.3072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56032307
-Hartree energ DENC = -20753.67538682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80420026
PAW double counting = 18972.10402084 -18827.65827640
entropy T*S EENTRO = 0.03846102
eigenvalues EBANDS = -2186.90454081
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48949325 eV
energy without entropy = -383.52795427 energy(sigma->0) = -383.50231359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1711830E-02 (-0.8960332E-03)
number of electron 183.9999980 magnetization
augmentation part 6.1503514 magnetization
Broyden mixing:
rms(total) = 0.24899E-01 rms(broyden)= 0.24762E-01
rms(prec ) = 0.30330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2461
3.0066 2.6035 1.0932 1.0932 1.1131 1.1131 1.0239 0.6710 0.4253 0.3182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56032307
-Hartree energ DENC = -20765.04961333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97214727
PAW double counting = 18952.22640021 -18807.76113875
entropy T*S EENTRO = 0.03970869
eigenvalues EBANDS = -2175.72073784
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49120508 eV
energy without entropy = -383.53091377 energy(sigma->0) = -383.50444131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.4389047E-02 (-0.1020779E-02)
number of electron 183.9999980 magnetization
augmentation part 6.1494750 magnetization
Broyden mixing:
rms(total) = 0.18076E-01 rms(broyden)= 0.17997E-01
rms(prec ) = 0.23084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2600
3.4031 2.4870 1.2196 1.2196 1.0330 1.0330 1.0141 1.0141 0.7698 0.3595
0.3068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56032307
-Hartree energ DENC = -20768.32441406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00765747
PAW double counting = 18948.97989191 -18804.51282500
entropy T*S EENTRO = 0.03883293
eigenvalues EBANDS = -2172.48676605
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49559413 eV
energy without entropy = -383.53442706 energy(sigma->0) = -383.50853844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.9460247E-02 (-0.2139601E-03)
number of electron 183.9999980 magnetization
augmentation part 6.1488727 magnetization
Broyden mixing:
rms(total) = 0.10045E-01 rms(broyden)= 0.10028E-01
rms(prec ) = 0.14064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3263
3.7039 2.4924 1.4764 1.4764 1.1554 1.1554 0.9811 0.9811 1.0890 0.7322
0.3100 0.3625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56032307
-Hartree energ DENC = -20774.24458333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06546714
PAW double counting = 18942.79895601 -18798.32881947
entropy T*S EENTRO = 0.03909460
eigenvalues EBANDS = -2166.63719799
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50505437 eV
energy without entropy = -383.54414897 energy(sigma->0) = -383.51808591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1369974E-01 (-0.3304886E-03)
number of electron 183.9999980 magnetization
augmentation part 6.1486938 magnetization
Broyden mixing:
rms(total) = 0.15829E-01 rms(broyden)= 0.15804E-01
rms(prec ) = 0.18428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4308
4.9222 2.4716 2.3052 1.1581 1.1581 1.1537 1.1537 0.9721 0.9721 0.9382
0.7208 0.3667 0.3084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56032307
-Hartree energ DENC = -20780.17458903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09385181
PAW double counting = 18934.31481001 -18789.84208970
entropy T*S EENTRO = 0.03866774
eigenvalues EBANDS = -2160.75143361
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51875411 eV
energy without entropy = -383.55742185 energy(sigma->0) = -383.53164336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7998350E-02 (-0.2390176E-03)
number of electron 183.9999980 magnetization
augmentation part 6.1486044 magnetization
Broyden mixing:
rms(total) = 0.69457E-02 rms(broyden)= 0.68197E-02
rms(prec ) = 0.81141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4752
5.5777 2.6917 2.3819 1.2487 1.2487 1.1194 1.1145 1.1145 0.9679 0.9679
0.7729 0.7729 0.3665 0.3083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56032307
-Hartree energ DENC = -20784.63467629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11886591
PAW double counting = 18928.04080970 -18783.56624615
entropy T*S EENTRO = 0.03976716
eigenvalues EBANDS = -2156.32730146
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52675246 eV
energy without entropy = -383.56651962 energy(sigma->0) = -383.54000818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.5645316E-02 (-0.6077365E-04)
number of electron 183.9999980 magnetization
augmentation part 6.1485192 magnetization
Broyden mixing:
rms(total) = 0.72833E-02 rms(broyden)= 0.72756E-02
rms(prec ) = 0.82383E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4856
5.9442 2.7596 2.4836 1.2932 1.2932 1.0502 1.0502 1.1127 1.0373 1.0373
0.9205 0.9205 0.7076 0.3664 0.3083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56032307
-Hartree energ DENC = -20786.04865248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11859334
PAW double counting = 18929.15301328 -18784.67837495
entropy T*S EENTRO = 0.03983950
eigenvalues EBANDS = -2154.91884512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53239778 eV
energy without entropy = -383.57223727 energy(sigma->0) = -383.54567761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4974818E-02 (-0.4360911E-04)
number of electron 183.9999980 magnetization
augmentation part 6.1484833 magnetization
Broyden mixing:
rms(total) = 0.21642E-02 rms(broyden)= 0.21257E-02
rms(prec ) = 0.27854E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5508
6.6271 3.1085 2.4414 1.5237 1.5237 1.1169 1.1169 1.1700 0.9868 0.9868
0.9644 0.9644 0.8037 0.8037 0.3083 0.3663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56032307
-Hartree energ DENC = -20786.75839079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11345537
PAW double counting = 18934.05080325 -18789.57612885
entropy T*S EENTRO = 0.03944948
eigenvalues EBANDS = -2154.20858972
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53737259 eV
energy without entropy = -383.57682208 energy(sigma->0) = -383.55052242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.4097042E-02 (-0.2356132E-04)
number of electron 183.9999980 magnetization
augmentation part 6.1484528 magnetization
Broyden mixing:
rms(total) = 0.22738E-02 rms(broyden)= 0.22686E-02
rms(prec ) = 0.26054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6079
7.3581 3.4793 2.2739 2.2739 1.2311 1.2311 1.2145 1.2145 0.9942 0.9942
0.9385 0.9385 0.8801 0.8801 0.7572 0.3083 0.3663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56032307
-Hartree energ DENC = -20787.31639327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10700860
PAW double counting = 18936.89238945 -18792.41700590
entropy T*S EENTRO = 0.03939976
eigenvalues EBANDS = -2153.64889694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54146964 eV
energy without entropy = -383.58086939 energy(sigma->0) = -383.55460289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1939339E-02 (-0.7983183E-05)
number of electron 183.9999980 magnetization
augmentation part 6.1484398 magnetization
Broyden mixing:
rms(total) = 0.15746E-02 rms(broyden)= 0.15741E-02
rms(prec ) = 0.18077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6461
7.6325 3.7281 2.4078 2.4078 1.4508 1.4508 1.0824 1.0824 1.1416 1.1416
0.9716 0.9716 0.9631 0.8927 0.8927 0.7381 0.3083 0.3663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56032307
-Hartree energ DENC = -20787.52914718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10284869
PAW double counting = 18937.05721667 -18792.58122423
entropy T*S EENTRO = 0.03942558
eigenvalues EBANDS = -2153.43455717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54340897 eV
energy without entropy = -383.58283455 energy(sigma->0) = -383.55655083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1182297E-02 (-0.8024006E-05)
number of electron 183.9999980 magnetization
augmentation part 6.1483425 magnetization
Broyden mixing:
rms(total) = 0.11096E-02 rms(broyden)= 0.11033E-02
rms(prec ) = 0.12347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6656
7.7608 4.1522 2.3865 2.3865 1.8878 1.2731 1.2731 1.0468 1.0468 1.2331
1.1220 0.9443 0.9443 0.9559 0.9559 0.8491 0.7536 0.3083 0.3663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56032307
-Hartree energ DENC = -20787.59151678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10122623
PAW double counting = 18936.42854036 -18791.95257601
entropy T*S EENTRO = 0.03951550
eigenvalues EBANDS = -2153.37180924
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54459127 eV
energy without entropy = -383.58410677 energy(sigma->0) = -383.55776310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.5602415E-03 (-0.2011090E-05)
number of electron 183.9999980 magnetization
augmentation part 6.1483364 magnetization
Broyden mixing:
rms(total) = 0.63928E-03 rms(broyden)= 0.63854E-03
rms(prec ) = 0.72763E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7189
8.3172 4.7620 2.5786 2.5786 1.6790 1.6790 1.0753 1.0753 1.3067 1.1289
1.1289 0.9628 0.9628 0.9988 0.9988 0.8624 0.8624 0.7462 0.3663 0.3083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56032307
-Hartree energ DENC = -20787.60017614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09979137
PAW double counting = 18936.09033668 -18791.61467667
entropy T*S EENTRO = 0.03946334
eigenvalues EBANDS = -2153.36191877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54515151 eV
energy without entropy = -383.58461485 energy(sigma->0) = -383.55830596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 260
total energy-change (2. order) :-0.2905952E-03 (-0.1933986E-05)
number of electron 183.9999980 magnetization
augmentation part 6.1483514 magnetization
Broyden mixing:
rms(total) = 0.54146E-03 rms(broyden)= 0.54007E-03
rms(prec ) = 0.61614E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7050
8.3659 4.8850 2.6037 2.6037 1.7903 1.7903 1.0809 1.0809 1.3013 1.1152
1.1152 0.9440 0.9440 1.0551 1.0551 0.9050 0.9050 0.8433 0.7461 0.3083
0.3663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56032307
-Hartree energ DENC = -20787.62542921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09957348
PAW double counting = 18936.13813147 -18791.66242622
entropy T*S EENTRO = 0.03945128
eigenvalues EBANDS = -2153.33677158
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54544211 eV
energy without entropy = -383.58489339 energy(sigma->0) = -383.55859253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1006054E-03 (-0.3254625E-06)
number of electron 183.9999980 magnetization
augmentation part 6.1483413 magnetization
Broyden mixing:
rms(total) = 0.18163E-03 rms(broyden)= 0.17989E-03
rms(prec ) = 0.23639E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7229
8.5467 5.1935 2.6576 2.6576 1.8211 1.8211 1.0982 1.0982 1.2605 1.2605
1.2595 1.2595 0.9489 0.9489 0.9822 0.9822 0.9618 0.8637 0.8637 0.7443
0.3083 0.3663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56032307
-Hartree energ DENC = -20787.63411657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09980209
PAW double counting = 18936.01916379 -18791.54345489
entropy T*S EENTRO = 0.03947644
eigenvalues EBANDS = -2153.32844224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54554271 eV
energy without entropy = -383.58501915 energy(sigma->0) = -383.55870153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.9686615E-04 (-0.3297890E-06)
number of electron 183.9999980 magnetization
augmentation part 6.1483368 magnetization
Broyden mixing:
rms(total) = 0.23035E-03 rms(broyden)= 0.22955E-03
rms(prec ) = 0.26225E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7527
8.6656 5.5191 2.9742 2.3015 2.0520 1.8376 1.8376 1.0765 1.0765 1.1515
1.1515 1.2997 1.2997 0.9511 0.9511 1.0209 1.0209 0.9282 0.8884 0.8884
0.7451 0.3083 0.3663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56032307
-Hartree energ DENC = -20787.63176015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09962152
PAW double counting = 18935.84663271 -18791.37093628
entropy T*S EENTRO = 0.03948360
eigenvalues EBANDS = -2153.33070964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54563958 eV
energy without entropy = -383.58512318 energy(sigma->0) = -383.55880078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6255079E-04 (-0.1809594E-06)
number of electron 183.9999980 magnetization
augmentation part 6.1483387 magnetization
Broyden mixing:
rms(total) = 0.28330E-03 rms(broyden)= 0.28294E-03
rms(prec ) = 0.31879E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8107
8.8430 6.0472 3.6995 2.6618 2.4912 1.6362 1.6362 1.1133 1.1133 1.1991
1.1991 1.3407 1.3407 0.9506 0.9506 1.1067 1.0403 1.0403 0.8881 0.8881
0.8509 0.7459 0.3083 0.3663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56032307
-Hartree energ DENC = -20787.63331886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09972651
PAW double counting = 18935.94655915 -18791.47086715
entropy T*S EENTRO = 0.03948823
eigenvalues EBANDS = -2153.32931867
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54570213 eV
energy without entropy = -383.58519036 energy(sigma->0) = -383.55886487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.3767169E-04 (-0.2247194E-06)
number of electron 183.9999980 magnetization
augmentation part 6.1483432 magnetization
Broyden mixing:
rms(total) = 0.13256E-03 rms(broyden)= 0.13085E-03
rms(prec ) = 0.14018E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7893
8.8609 6.1641 3.8513 2.6306 2.4630 1.6128 1.5357 1.5357 1.2407 1.2407
1.0984 1.0984 1.2433 1.2433 0.3083 0.3663 0.9564 0.9564 1.0341 1.0341
0.8640 0.8640 0.8923 0.8923 0.7452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56032307
-Hartree energ DENC = -20787.63446999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09966798
PAW double counting = 18935.94570309 -18791.47002039
entropy T*S EENTRO = 0.03946586
eigenvalues EBANDS = -2153.32811503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54573980 eV
energy without entropy = -383.58520567 energy(sigma->0) = -383.55889509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6499615E-05 (-0.5056693E-07)
number of electron 183.9999980 magnetization
augmentation part 6.1483432 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14450.56032307
-Hartree energ DENC = -20787.63374809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09963901
PAW double counting = 18935.90528461 -18791.42960034
entropy T*S EENTRO = 0.03946626
eigenvalues EBANDS = -2153.32881642
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54574630 eV
energy without entropy = -383.58521256 energy(sigma->0) = -383.55890172
--------------------------------------------------------------------------------------------------------
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 -57.6067 2 -57.5249 3 -57.9210 4 -57.7051 5 -57.6298
6 -58.0368 7 -93.1744 8 -93.4785 9 -93.2754 10 -92.9930
11 -92.9464 12 -93.2434 13 -93.6035 14 -93.2848 15 -93.0235
16 -93.1599 17 -79.4793 18 -79.9112 19 -80.4112 20 -80.1678
21 -79.5627 22 -79.9208 23 -80.5174 24 -80.2951 25 -72.1556
26 -72.3375 27 -72.4824 28 -72.1464 29 -72.6447 30 -72.3763
31 -41.7098 32 -41.6311 33 -43.5336 34 -41.3363 35 -41.2831
36 -41.3681 37 -41.7134 38 -41.7378 39 -41.6857 40 -44.7635
41 -44.5891 42 -40.0330 43 -39.9331 44 -39.9941 45 -39.9930
46 -39.9022 47 -39.9772 48 -43.0502 49 -43.0666 50 -43.1791
51 -43.1951 52 -41.8316 53 -41.7349 54 -43.6397 55 -41.4571
56 -41.3974 57 -41.4715 58 -41.8219 59 -41.8716 60 -41.8051
61 -44.8279 62 -44.7313 63 -40.0507 64 -40.0101 65 -40.0896
66 -40.0594 67 -40.1209 68 -40.1425 69 -43.3360 70 -43.3038
71 -43.1101 72 -43.1272
E-fermi : -5.3305 XC(G=0): -1.0428 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0762 2.00000
2 -24.9238 2.00000
3 -24.5138 2.00000
4 -24.4182 2.00000
5 -24.2612 2.00000
6 -24.2068 2.00000
7 -23.7332 2.00000
8 -23.6845 2.00000
9 -20.8207 2.00000
10 -20.6679 2.00000
11 -20.5394 2.00000
12 -20.4838 2.00000
13 -19.7937 2.00000
14 -19.7151 2.00000
15 -17.3312 2.00000
16 -17.2203 2.00000
17 -16.8356 2.00000
18 -16.7362 2.00000
19 -16.4374 2.00000
20 -16.3494 2.00000
21 -13.7470 2.00000
22 -13.7314 2.00000
23 -13.4646 2.00000
24 -13.3346 2.00000
25 -13.0112 2.00000
26 -12.9566 2.00000
27 -12.5463 2.00000
28 -12.4196 2.00000
29 -12.4093 2.00000
30 -12.3254 2.00000
31 -11.8248 2.00000
32 -11.7522 2.00000
33 -11.7224 2.00000
34 -11.5949 2.00000
35 -11.5198 2.00000
36 -11.4579 2.00000
37 -10.7211 2.00000
38 -10.6246 2.00000
39 -10.3218 2.00000
40 -10.2236 2.00000
41 -10.0382 2.00000
42 -9.9845 2.00000
43 -9.8872 2.00000
44 -9.8070 2.00000
45 -9.7987 2.00000
46 -9.7766 2.00000
47 -9.7052 2.00000
48 -9.6259 2.00000
49 -9.5590 2.00000
50 -9.4995 2.00000
51 -9.3717 2.00000
52 -9.3324 2.00000
53 -9.2845 2.00000
54 -9.1747 2.00000
55 -9.1669 2.00000
56 -9.1057 2.00000
57 -8.8437 2.00000
58 -8.8029 2.00000
59 -8.7530 2.00000
60 -8.7104 2.00000
61 -8.6327 2.00000
62 -8.4805 2.00000
63 -8.3173 2.00000
64 -8.2502 2.00000
65 -8.2207 2.00000
66 -8.1429 2.00000
67 -8.0292 2.00000
68 -8.0248 2.00000
69 -7.8625 2.00000
70 -7.7906 2.00000
71 -7.7388 2.00000
72 -7.5508 2.00000
73 -7.4826 2.00000
74 -7.3964 2.00000
75 -7.3204 2.00000
76 -7.2430 2.00000
77 -7.2086 2.00000
78 -7.1214 2.00000
79 -7.0858 2.00000
80 -7.0120 2.00000
81 -6.8838 2.00000
82 -6.8455 2.00000
83 -6.7253 2.00000
84 -6.6713 2.00000
85 -6.2588 2.00000
86 -6.2470 2.00000
87 -6.0476 2.00000
88 -6.0296 2.00001
89 -5.8162 2.00317
90 -5.5597 2.06878
91 -5.5136 2.02792
92 -5.4651 1.90011
93 -0.9395 -0.00000
94 -0.7414 -0.00000
95 -0.5407 -0.00000
96 -0.4600 -0.00000
97 -0.2908 -0.00000
98 -0.2721 -0.00000
99 -0.1166 -0.00000
100 -0.0576 -0.00000
101 0.0308 0.00000
102 0.1937 0.00000
103 0.2184 0.00000
104 0.2423 0.00000
105 0.2918 0.00000
106 0.3485 0.00000
107 0.3991 0.00000
108 0.4307 0.00000
109 0.4676 0.00000
110 0.4763 0.00000
111 0.5255 0.00000
112 0.5824 0.00000
113 0.6036 0.00000
114 0.6598 0.00000
115 0.7076 0.00000
116 0.7142 0.00000
117 0.7433 0.00000
118 0.7723 0.00000
119 0.8073 0.00000
120 0.8296 0.00000
121 0.8468 0.00000
122 0.8770 0.00000
123 0.9170 0.00000
124 0.9222 0.00000
125 0.9940 0.00000
126 1.0153 0.00000
127 1.0626 0.00000
128 1.0675 0.00000
129 1.0878 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 -0.000 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 8.448 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 8.448 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
7.262 -3.078 0.016 -0.194 -0.114 0.002 -0.030 -0.017
-3.078 1.330 -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 1.599 -0.007 0.005 0.128 0.002
-0.114 0.083 0.003 -0.007 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 3019.85583 5441.55424 5989.13779 976.47700 1041.65223 -850.49757
Hartree 5106.33512 7464.18515 8217.10777 745.11802 878.33577 -810.19549
E(xc) -724.01912 -723.56521 -724.03370 0.71929 0.40494 0.00936
Local -10107.16730-14867.98271-16210.69700 -1679.16030 -1906.95301 1673.21153
n-local -63.47764 -63.54540 -66.43222 0.27015 0.52945 1.12301
augment 10.06616 9.30923 11.92759 -2.13151 -0.60251 -0.49638
Kinetic 2734.04559 2716.23412 2758.81572 -41.23986 -13.20150 -13.08121
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.5986094 -11.0478347 -11.4112905 0.0527788 0.1653649 0.0732522
in kB -2.0647810 -1.9667323 -2.0314345 0.0093957 0.0294382 0.0130403
external PRESSURE = -2.0209826 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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0.167E+02 0.299E+02 0.111E+03 -.199E+02 -.307E+02 -.118E+03 0.319E+01 0.839E+00 0.763E+01 -.901E-05 0.150E-04 0.158E-04
-.557E+02 0.217E+02 -.397E+02 0.571E+02 -.229E+02 0.422E+02 -.136E+01 0.125E+01 -.248E+01 -.986E-05 0.390E-04 0.374E-05
-.684E+02 0.228E+01 0.334E+02 0.704E+02 -.230E+01 -.357E+02 -.197E+01 0.200E-01 0.237E+01 -.169E-04 0.389E-04 0.303E-04
0.117E+02 -.505E+02 -.262E+02 -.134E+02 0.530E+02 0.265E+02 0.168E+01 -.255E+01 -.268E+00 0.111E-04 -.431E-04 -.252E-04
0.232E+01 0.147E+02 -.516E+02 -.335E+01 -.169E+02 0.535E+02 0.103E+01 0.219E+01 -.194E+01 -.154E-05 0.218E-04 -.382E-04
0.259E+02 -.316E+02 0.118E+01 -.289E+02 0.315E+02 -.941E+00 0.300E+01 0.160E-01 -.244E+00 0.276E-04 -.654E-05 0.837E-05
-.227E+02 -.637E+02 0.697E+00 0.238E+02 0.665E+02 -.165E+00 -.103E+01 -.285E+01 -.542E+00 -.119E-04 -.583E-04 0.148E-04
0.205E+02 0.337E+02 0.655E+02 -.241E+02 -.390E+02 -.688E+02 0.355E+01 0.533E+01 0.325E+01 -.166E-04 0.191E-04 0.213E-04
-.885E+02 -.243E+02 0.531E+02 0.950E+02 0.249E+02 -.557E+02 -.663E+01 -.600E+00 0.262E+01 -.403E-04 -.480E-05 0.419E-04
-.777E+02 0.422E+02 -.377E+02 0.822E+02 -.475E+02 0.397E+02 -.451E+01 0.526E+01 -.199E+01 -.185E-03 0.148E-03 -.921E-04
-.668E+02 -.725E+02 0.139E+02 0.704E+02 0.781E+02 -.168E+02 -.358E+01 -.558E+01 0.281E+01 -.161E-03 -.196E-03 0.613E-04
-----------------------------------------------------------------------------------------------
-.429E+02 0.220E+02 0.925E+02 0.000E+00 0.426E-13 -.103E-12 0.429E+02 -.220E+02 -.925E+02 0.308E-02 0.299E-03 0.423E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.53267 11.10158 6.32901 0.005905 -0.002399 0.001560
10.91052 8.92121 8.52562 0.003446 -0.000660 -0.001012
13.66222 10.79275 6.17173 0.007315 0.001033 -0.001400
17.72571 6.55233 4.64989 0.006538 0.012044 -0.000443
15.80473 7.39751 6.95374 0.006276 0.004071 -0.000591
15.42083 4.55673 4.02646 0.005931 0.000560 0.001571
9.96066 10.44045 7.99473 -0.033253 -0.015291 -0.003885
12.18934 11.94458 6.26598 -0.011331 -0.001696 0.004730
6.80385 10.11287 8.33350 -0.037820 -0.003274 0.008675
5.13434 8.45401 10.18398 0.001905 0.001390 -0.011873
6.68299 7.13908 7.84447 -0.010407 0.009332 -0.001528
17.58250 7.22169 6.40488 -0.010949 -0.028742 0.007729
17.24763 4.77137 4.38009 0.001690 -0.011285 -0.000255
19.57379 9.62014 6.90996 0.001084 -0.027727 0.019152
19.30107 11.79475 8.97055 0.106439 0.037692 0.074262
18.38992 12.31455 6.12919 -0.016247 0.000327 0.107040
10.06028 11.64520 9.12389 0.009522 0.007857 0.001597
8.37308 10.00008 7.87467 0.060178 0.007534 -0.008776
12.23780 12.83302 7.69210 0.006261 0.005509 0.002560
12.19945 12.96338 4.94985 0.012634 0.007984 -0.007667
18.44073 6.23990 7.42550 -0.003493 0.009143 -0.002772
18.26239 8.72185 6.48040 0.018675 0.030667 0.004538
17.70450 3.99740 5.79452 0.000588 0.002992 -0.006733
18.14095 4.03443 3.18126 0.004393 0.010662 0.010463
6.21449 8.53925 8.80504 0.000482 -0.002323 -0.004219
6.71934 7.38460 6.14020 0.005341 -0.004578 0.003333
3.70813 9.41939 10.07743 0.004106 0.001249 0.009303
19.10910 11.24156 7.31556 -0.028671 0.004340 -0.070616
18.72424 11.92635 4.48675 0.083240 -0.048212 -0.104873
20.88798 12.19303 9.51864 -0.140767 -0.023268 0.001015
10.51980 10.29289 5.57853 -0.000046 -0.000783 0.000726
9.78433 11.84405 5.99842 -0.003197 0.000316 0.000564
10.77287 12.28893 8.92658 -0.007627 -0.006762 0.002202
10.81103 8.10126 7.79826 -0.001466 -0.003507 0.000355
10.53111 8.56000 9.49340 -0.001563 -0.001341 0.002028
11.98178 9.14182 8.64939 -0.000401 -0.001560 0.000274
14.61578 11.34569 6.16033 -0.004925 0.000534 0.001305
13.61987 10.18077 5.25716 -0.001098 0.002385 0.001600
13.69143 10.10926 7.03314 -0.001536 0.001795 0.000468
12.99489 13.42018 7.84592 -0.009311 -0.000807 -0.001212
13.04974 13.13721 4.51672 -0.013411 -0.002973 0.004384
6.63118 11.02693 9.50343 0.001021 -0.001518 -0.005221
6.03906 10.64558 7.16768 0.003189 -0.000327 0.000677
4.74856 7.01964 10.30695 0.002628 0.001924 0.004615
5.82637 8.94169 11.41162 0.002737 0.004626 0.000711
8.06085 6.70582 8.21880 -0.000594 -0.000259 -0.004323
5.68902 6.07116 8.15058 0.001283 -0.000296 -0.001171
7.51191 7.86657 5.72236 -0.001964 -0.000404 -0.001346
5.86494 7.60106 5.63194 -0.006566 0.002479 -0.003580
3.70357 10.37206 10.43176 0.002521 0.001798 -0.000906
3.02896 9.30071 9.33012 -0.003309 -0.001778 -0.003038
17.14351 7.18802 3.96057 0.001060 0.000452 0.002367
18.78578 6.65495 4.35614 -0.003790 -0.000408 0.001808
18.39540 5.29765 7.16193 -0.000404 -0.006781 -0.003019
15.23182 8.05741 6.28505 0.001028 0.001942 -0.000605
15.76777 7.82663 7.96664 -0.001345 -0.000729 -0.000954
15.30061 6.41964 6.98844 -0.002869 -0.001119 -0.001319
15.14244 3.49421 3.95744 0.003657 -0.004936 0.000427
15.14151 5.04002 3.07655 -0.003747 -0.002800 0.000646
14.80866 5.01384 4.81858 0.001629 -0.004494 0.002267
17.78917 3.03097 5.75973 0.006675 0.001749 -0.004084
17.74303 3.95064 2.30165 -0.002258 0.000149 -0.009719
20.23480 9.04483 8.11981 -0.002718 0.005079 -0.009556
20.52406 9.61221 5.75947 0.000911 0.001462 -0.005617
18.47731 13.03694 9.06913 -0.005737 0.000081 -0.007835
18.81196 10.73393 9.89580 -0.002188 -0.001169 -0.010052
16.89832 12.30057 6.24484 -0.002417 0.002012 -0.001120
18.90101 13.69084 6.39912 0.003256 0.000541 -0.010558
18.22948 11.16058 4.03381 0.004683 0.028381 0.006394
19.67333 11.99981 4.12161 -0.072488 -0.010606 0.028038
21.52708 11.44816 9.78320 0.031126 -0.028509 0.009852
21.39566 12.97237 9.10910 0.030559 0.041232 -0.017360
-----------------------------------------------------------------------------------
total drift: -0.004583 -0.033060 0.013817
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5457463018 eV
energy without entropy= -383.5852125634 energy(sigma->0) = -383.55890172
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 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 0.674 0.965 0.273 1.913
10 0.678 0.982 0.237 1.897
11 0.679 0.980 0.235 1.895
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 0.237 1.896
16 0.679 0.979 0.239 1.897
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.201
20 1.246 2.943 0.011 4.199
21 1.245 2.947 0.011 4.202
22 1.235 2.975 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 3.178
29 0.963 2.235 0.014 3.212
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 0.149 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 0.161 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 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508479. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8001. 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): 295.076
User time (sec): 290.725
System time (sec): 4.351
Elapsed time (sec): 295.446
Maximum memory used (kb): 2892760.
Average memory used (kb): N/A
Minor page faults: 247018
Major page faults: 0
Voluntary context switches: 4297