iterations/neb0_image06_iter5_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 00:23:15
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 0.358 0.536 0.423- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.371 0.427 0.569- 35 1.10 36 1.10 34 1.10 7 1.87
3 0.463 0.521 0.413- 39 1.10 37 1.10 38 1.10 8 1.86
4 0.583 0.347 0.309- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.520 0.389 0.462- 55 1.09 57 1.10 56 1.10 12 1.86
6 0.507 0.247 0.267- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.339 0.503 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.414 0.578 0.419- 20 1.66 19 1.68 1 1.86 3 1.86
9 0.234 0.486 0.557- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.179 0.403 0.680- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.230 0.338 0.524- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.579 0.380 0.426- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.568 0.258 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.645 0.500 0.460- 63 1.49 64 1.49 22 1.65 28 1.74
15 0.636 0.609 0.597- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.606 0.635 0.408- 68 1.49 67 1.50 29 1.73 28 1.75
17 0.343 0.563 0.609- 33 0.98 7 1.65
18 0.287 0.481 0.526- 9 1.64 7 1.65
19 0.415 0.622 0.514- 40 0.97 8 1.68
20 0.414 0.629 0.331- 41 0.97 8 1.66
21 0.607 0.331 0.494- 54 0.98 12 1.65
22 0.601 0.456 0.431- 14 1.65 12 1.65
23 0.583 0.219 0.385- 61 0.97 13 1.68
24 0.597 0.221 0.211- 62 0.97 13 1.67
25 0.215 0.408 0.588- 9 1.75 10 1.75 11 1.76
26 0.231 0.350 0.411- 48 1.02 49 1.02 11 1.72
27 0.131 0.452 0.673- 50 1.02 51 1.02 10 1.73
28 0.630 0.581 0.486- 14 1.74 16 1.75 15 1.76
29 0.617 0.616 0.298- 69 1.02 70 1.02 16 1.73
30 0.689 0.629 0.633- 71 1.02 72 1.02 15 1.72
31 0.358 0.495 0.373- 1 1.10
32 0.334 0.573 0.401- 1 1.11
33 0.366 0.595 0.596- 17 0.98
34 0.368 0.386 0.521- 2 1.10
35 0.358 0.409 0.634- 2 1.10
36 0.407 0.438 0.578- 2 1.10
37 0.495 0.548 0.412- 3 1.10
38 0.461 0.490 0.352- 3 1.10
39 0.464 0.487 0.470- 3 1.10
40 0.441 0.652 0.524- 19 0.97
41 0.442 0.638 0.302- 20 0.97
42 0.228 0.532 0.635- 9 1.49
43 0.209 0.513 0.479- 9 1.49
44 0.166 0.332 0.688- 10 1.49
45 0.202 0.428 0.762- 10 1.49
46 0.276 0.316 0.549- 11 1.49
47 0.197 0.284 0.544- 11 1.49
48 0.258 0.374 0.383- 26 1.02
49 0.203 0.361 0.377- 26 1.02
50 0.131 0.499 0.697- 27 1.02
51 0.108 0.446 0.623- 27 1.02
52 0.564 0.379 0.263- 4 1.10
53 0.619 0.352 0.289- 4 1.10
54 0.606 0.284 0.476- 21 0.98
55 0.501 0.422 0.418- 5 1.09
56 0.518 0.411 0.530- 5 1.10
57 0.503 0.340 0.465- 5 1.10
58 0.497 0.194 0.263- 6 1.10
59 0.497 0.271 0.204- 6 1.10
60 0.486 0.270 0.320- 6 1.10
61 0.585 0.171 0.383- 23 0.97
62 0.584 0.217 0.152- 24 0.97
63 0.667 0.472 0.540- 14 1.49
64 0.677 0.500 0.383- 14 1.49
65 0.609 0.671 0.604- 15 1.49
66 0.620 0.556 0.659- 15 1.49
67 0.556 0.634 0.415- 16 1.50
68 0.623 0.704 0.426- 16 1.49
69 0.600 0.577 0.268- 29 1.02
70 0.648 0.619 0.274- 29 1.02
71 0.710 0.592 0.651- 30 1.02
72 0.706 0.668 0.606- 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)
0.358492880 0.535790350 0.422976740
0.371084870 0.426818910 0.569416210
0.462578010 0.520748630 0.412527380
0.583480760 0.346887040 0.308905580
0.519597550 0.388835310 0.462409950
0.506629620 0.247186100 0.267346500
0.339406510 0.502784960 0.534026080
0.413681590 0.578035610 0.418732940
0.234184550 0.486371440 0.556698170
0.178513570 0.403356870 0.679962320
0.230140720 0.337696530 0.524177060
0.578675350 0.380314770 0.425979800
0.567529170 0.257779260 0.290971530
0.645100740 0.500275970 0.459637420
0.636037310 0.609057620 0.597122310
0.605677110 0.635082600 0.407629710
0.342695890 0.563041050 0.609272930
0.286542750 0.480783790 0.526080100
0.415327580 0.622304090 0.513876700
0.414022110 0.628837300 0.330960040
0.607362100 0.331362410 0.493903640
0.601353300 0.455524720 0.430879830
0.582791990 0.219149630 0.385254850
0.597243720 0.220811300 0.211109350
0.214550620 0.407695490 0.588124910
0.231368530 0.350022540 0.410567140
0.131001590 0.451663210 0.672801210
0.629516630 0.581394080 0.486341130
0.616715560 0.615944930 0.297520320
0.688795540 0.628755450 0.633107480
0.358031990 0.495355400 0.372929860
0.333552870 0.572950880 0.400966220
0.366474580 0.595197510 0.596226860
0.367756700 0.385819960 0.520917790
0.358406200 0.408760790 0.633916710
0.406793680 0.437794950 0.577707560
0.494559840 0.547954510 0.411764830
0.461304390 0.489817160 0.351545160
0.463604800 0.486528410 0.469811260
0.440576850 0.651639850 0.524151590
0.442388640 0.637618870 0.302236130
0.228410900 0.532059770 0.634698620
0.208674550 0.512961600 0.478984430
0.165622130 0.331637440 0.688108850
0.201547990 0.427681030 0.761874510
0.276075980 0.315989270 0.549091370
0.197016290 0.284263040 0.544466760
0.257798570 0.374048540 0.382633910
0.202894410 0.360714360 0.376571430
0.130807640 0.499258060 0.696566850
0.108330740 0.445734010 0.623025140
0.564062280 0.378639720 0.262944480
0.618808580 0.352015800 0.289310060
0.605780120 0.284233590 0.476425720
0.500627240 0.421561790 0.418113280
0.518244010 0.410595160 0.530002380
0.502688520 0.340151100 0.464927940
0.497292910 0.194072880 0.262703480
0.497391940 0.271351600 0.203982830
0.486208150 0.270095360 0.320090810
0.585476070 0.170804320 0.383015810
0.584036620 0.216776360 0.152378750
0.667084960 0.471515970 0.540193370
0.676804310 0.499905910 0.382907800
0.608539590 0.671198640 0.603707120
0.619689250 0.556025950 0.658910790
0.555954460 0.634151670 0.415287130
0.622627120 0.703835690 0.425786070
0.600411680 0.577242310 0.267985810
0.648397990 0.619329440 0.273715060
0.710196070 0.591651550 0.651119540
0.705782150 0.667874160 0.606062910
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)
0.35849288 0.53579035 0.42297674
0.37108487 0.42681891 0.56941621
0.46257801 0.52074863 0.41252738
0.58348076 0.34688704 0.30890558
0.51959755 0.38883531 0.46240995
0.50662962 0.24718610 0.26734650
0.33940651 0.50278496 0.53402608
0.41368159 0.57803561 0.41873294
0.23418455 0.48637144 0.55669817
0.17851357 0.40335687 0.67996232
0.23014072 0.33769653 0.52417706
0.57867535 0.38031477 0.42597980
0.56752917 0.25777926 0.29097153
0.64510074 0.50027597 0.45963742
0.63603731 0.60905762 0.59712231
0.60567711 0.63508260 0.40762971
0.34269589 0.56304105 0.60927293
0.28654275 0.48078379 0.52608010
0.41532758 0.62230409 0.51387670
0.41402211 0.62883730 0.33096004
0.60736210 0.33136241 0.49390364
0.60135330 0.45552472 0.43087983
0.58279199 0.21914963 0.38525485
0.59724372 0.22081130 0.21110935
0.21455062 0.40769549 0.58812491
0.23136853 0.35002254 0.41056714
0.13100159 0.45166321 0.67280121
0.62951663 0.58139408 0.48634113
0.61671556 0.61594493 0.29752032
0.68879554 0.62875545 0.63310748
0.35803199 0.49535540 0.37292986
0.33355287 0.57295088 0.40096622
0.36647458 0.59519751 0.59622686
0.36775670 0.38581996 0.52091779
0.35840620 0.40876079 0.63391671
0.40679368 0.43779495 0.57770756
0.49455984 0.54795451 0.41176483
0.46130439 0.48981716 0.35154516
0.46360480 0.48652841 0.46981126
0.44057685 0.65163985 0.52415159
0.44238864 0.63761887 0.30223613
0.22841090 0.53205977 0.63469862
0.20867455 0.51296160 0.47898443
0.16562213 0.33163744 0.68810885
0.20154799 0.42768103 0.76187451
0.27607598 0.31598927 0.54909137
0.19701629 0.28426304 0.54446676
0.25779857 0.37404854 0.38263391
0.20289441 0.36071436 0.37657143
0.13080764 0.49925806 0.69656685
0.10833074 0.44573401 0.62302514
0.56406228 0.37863972 0.26294448
0.61880858 0.35201580 0.28931006
0.60578012 0.28423359 0.47642572
0.50062724 0.42156179 0.41811328
0.51824401 0.41059516 0.53000238
0.50268852 0.34015110 0.46492794
0.49729291 0.19407288 0.26270348
0.49739194 0.27135160 0.20398283
0.48620815 0.27009536 0.32009081
0.58547607 0.17080432 0.38301581
0.58403662 0.21677636 0.15237875
0.66708496 0.47151597 0.54019337
0.67680431 0.49990591 0.38290780
0.60853959 0.67119864 0.60370712
0.61968925 0.55602595 0.65891079
0.55595446 0.63415167 0.41528713
0.62262712 0.70383569 0.42578607
0.60041168 0.57724231 0.26798581
0.64839799 0.61932944 0.27371506
0.71019607 0.59165155 0.65111954
0.70578215 0.66787416 0.60606291
position of ions in cartesian coordinates (Angst):
10.75478640 10.71580700 6.34465110
11.13254610 8.53637820 8.54124315
13.87734030 10.41497260 6.18791070
17.50442280 6.93774080 4.63358370
15.58792650 7.77670620 6.93614925
15.19888860 4.94372200 4.01019750
10.18219530 10.05569920 8.01039120
12.41044770 11.56071220 6.28099410
7.02553650 9.72742880 8.35047255
5.35540710 8.06713740 10.19943480
6.90422160 6.75393060 7.86265590
17.36026050 7.60629540 6.38969700
17.02587510 5.15558520 4.36457295
19.35302220 10.00551940 6.89456130
19.08111930 12.18115240 8.95683465
18.17031330 12.70165200 6.11444565
10.28087670 11.26082100 9.13909395
8.59628250 9.61567580 7.89120150
12.45982740 12.44608180 7.70815050
12.42066330 12.57674600 4.96440060
18.22086300 6.62724820 7.40855460
18.04059900 9.11049440 6.46319745
17.48375970 4.38299260 5.77882275
17.91731160 4.41622600 3.16664025
6.43651860 8.15390980 8.82187365
6.94105590 7.00045080 6.15850710
3.93004770 9.03326420 10.09201815
18.88549890 11.62788160 7.29511695
18.50146680 12.31889860 4.46280480
20.66386620 12.57510900 9.49661220
10.74095970 9.90710800 5.59394790
10.00658610 11.45901760 6.01449330
10.99423740 11.90395020 8.94340290
11.03270100 7.71639920 7.81376685
10.75218600 8.17521580 9.50875065
12.20381040 8.75589900 8.66561340
14.83679520 10.95909020 6.17647245
13.83913170 9.79634320 5.27317740
13.90814400 9.73056820 7.04716890
13.21730550 13.03279700 7.86227385
13.27165920 12.75237740 4.53354195
6.85232700 10.64119540 9.52047930
6.26023650 10.25923200 7.18476645
4.96866390 6.63274880 10.32163275
6.04643970 8.55362060 11.42811765
8.28227940 6.31978540 8.23637055
5.91048870 5.68526080 8.16700140
7.73395710 7.48097080 5.73950865
6.08683230 7.21428720 5.64857145
3.92422920 9.98516120 10.44850275
3.24992220 8.91468020 9.34537710
16.92186840 7.57279440 3.94416720
18.56425740 7.04031600 4.33965090
18.17340360 5.68467180 7.14638580
15.01881720 8.43123580 6.27169920
15.54732030 8.21190320 7.95003570
15.08065560 6.80302200 6.97391910
14.91878730 3.88145760 3.94055220
14.92175820 5.42703200 3.05974245
14.58624450 5.40190720 4.80136215
17.56428210 3.41608640 5.74523715
17.52109860 4.33552720 2.28568125
20.01254880 9.43031940 8.10290055
20.30412930 9.99811820 5.74361700
18.25618770 13.42397280 9.05560680
18.59067750 11.12051900 9.88366185
16.67863380 12.68303340 6.22930695
18.67881360 14.07671380 6.38679105
18.01235040 11.54484620 4.01978715
19.45193970 12.38658880 4.10572590
21.30588210 11.83303100 9.76679310
21.17346450 13.35748320 9.09094365
--------------------------------------------------------------------------------------------------------
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 1508467. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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 2396
Maximum index for augmentation-charges 4248 (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) : 0.1620738E+04 (-0.4228165E+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 = 15287.96164711
-Hartree energ DENC = -20805.07429182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97802369
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02361545
eigenvalues EBANDS = -932.00121099
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1620.73773562 eV
energy without entropy = 1620.71412017 energy(sigma->0) = 1620.72986380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319295E+04 (-0.1241026E+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 = 15287.96164711
-Hartree energ DENC = -20805.07429182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97802369
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01201043
eigenvalues EBANDS = -2251.26090569
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.44241505 eV
energy without entropy = 301.45442547 energy(sigma->0) = 301.44641852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6537438E+03 (-0.6486598E+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 = 15287.96164711
-Hartree energ DENC = -20805.07429182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97802369
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01273837
eigenvalues EBANDS = -2905.02944877
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -352.30137925 eV
energy without entropy = -352.31411761 energy(sigma->0) = -352.30562537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8064128E+02 (-0.8030367E+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 = 15287.96164711
-Hartree energ DENC = -20805.07429182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97802369
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03036881
eigenvalues EBANDS = -2985.68836216
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.94266219 eV
energy without entropy = -432.97303100 energy(sigma->0) = -432.95278512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1912553E+01 (-0.1909773E+01)
number of electron 184.0000022 magnetization
augmentation part 8.2931013 magnetization
Broyden mixing:
rms(total) = 0.42661E+01 rms(broyden)= 0.42636E+01
rms(prec ) = 0.44261E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.96164711
-Hartree energ DENC = -20805.07429182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.97802369
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03058806
eigenvalues EBANDS = -2987.60113440
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.85521518 eV
energy without entropy = -434.88580324 energy(sigma->0) = -434.86541120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4596917E+02 (-0.1502525E+02)
number of electron 184.0000019 magnetization
augmentation part 6.3961853 magnetization
Broyden mixing:
rms(total) = 0.20852E+01 rms(broyden)= 0.20844E+01
rms(prec ) = 0.21230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1494
1.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.96164711
-Hartree energ DENC = -21231.44810365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.29396770
PAW double counting = 10130.63023757 -9985.14565192
entropy T*S EENTRO = 0.04416833
eigenvalues EBANDS = -2535.46401636
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.88604562 eV
energy without entropy = -388.93021395 energy(sigma->0) = -388.90076840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3482508E+01 (-0.1260496E+01)
number of electron 184.0000019 magnetization
augmentation part 6.1021735 magnetization
Broyden mixing:
rms(total) = 0.10427E+01 rms(broyden)= 0.10425E+01
rms(prec ) = 0.10679E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
1.2884 1.2884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.96164711
-Hartree energ DENC = -21371.42455925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.47927792
PAW double counting = 15042.92368392 -14898.15833376
entropy T*S EENTRO = 0.04608860
eigenvalues EBANDS = -2399.47304768
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.40353754 eV
energy without entropy = -385.44962615 energy(sigma->0) = -385.41890041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1420625E+01 (-0.2834893E+00)
number of electron 184.0000019 magnetization
augmentation part 6.1981150 magnetization
Broyden mixing:
rms(total) = 0.43340E+00 rms(broyden)= 0.43332E+00
rms(prec ) = 0.45195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4596
2.2396 1.0696 1.0696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.96164711
-Hartree energ DENC = -21441.86632904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.44822550
PAW double counting = 17279.01808960 -17134.46602859
entropy T*S EENTRO = 0.02448963
eigenvalues EBANDS = -2331.34471244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.98291265 eV
energy without entropy = -384.00740228 energy(sigma->0) = -383.99107586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5602070E+00 (-0.7567845E-01)
number of electron 184.0000019 magnetization
augmentation part 6.1702660 magnetization
Broyden mixing:
rms(total) = 0.12233E+00 rms(broyden)= 0.12210E+00
rms(prec ) = 0.14330E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3322
2.2985 1.0980 0.9661 0.9661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.96164711
-Hartree energ DENC = -21520.65421128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.52389354
PAW double counting = 18921.87679133 -18777.62116616
entropy T*S EENTRO = 0.03331349
eigenvalues EBANDS = -2255.78467926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42270564 eV
energy without entropy = -383.45601913 energy(sigma->0) = -383.43381013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.5224054E-01 (-0.5650381E-01)
number of electron 184.0000019 magnetization
augmentation part 6.1601811 magnetization
Broyden mixing:
rms(total) = 0.78151E-01 rms(broyden)= 0.77992E-01
rms(prec ) = 0.94159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2528
2.2591 1.3371 1.0131 1.0131 0.6416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.96164711
-Hartree energ DENC = -21539.36945490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11282899
PAW double counting = 19033.42611075 -18889.14640159
entropy T*S EENTRO = 0.02377506
eigenvalues EBANDS = -2237.62067611
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37046510 eV
energy without entropy = -383.39424015 energy(sigma->0) = -383.37839012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.2462468E-01 (-0.3148099E-02)
number of electron 184.0000020 magnetization
augmentation part 6.1562648 magnetization
Broyden mixing:
rms(total) = 0.62102E-01 rms(broyden)= 0.62066E-01
rms(prec ) = 0.76757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3152
2.0156 2.0156 1.0855 1.0855 0.8446 0.8446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.96164711
-Hartree energ DENC = -21552.08667051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37191515
PAW double counting = 19028.92398729 -18884.59444268
entropy T*S EENTRO = 0.03241490
eigenvalues EBANDS = -2225.19639728
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34584042 eV
energy without entropy = -383.37825531 energy(sigma->0) = -383.35664538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.2339755E-01 (-0.1170970E-01)
number of electron 184.0000019 magnetization
augmentation part 6.1550617 magnetization
Broyden mixing:
rms(total) = 0.77600E-01 rms(broyden)= 0.77360E-01
rms(prec ) = 0.88448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2216
2.1850 1.7923 1.2312 1.2312 0.9847 0.7498 0.3769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.96164711
-Hartree energ DENC = -21571.85784329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73889759
PAW double counting = 19012.74074251 -18868.34676294
entropy T*S EENTRO = 0.04159261
eigenvalues EBANDS = -2205.84242205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32244287 eV
energy without entropy = -383.36403548 energy(sigma->0) = -383.33630707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1014545E-01 (-0.7414272E-02)
number of electron 184.0000019 magnetization
augmentation part 6.1528638 magnetization
Broyden mixing:
rms(total) = 0.44509E-01 rms(broyden)= 0.44277E-01
rms(prec ) = 0.53501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2312
2.4837 2.4837 1.1373 1.1373 0.9356 0.6448 0.6448 0.3819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.96164711
-Hartree energ DENC = -21577.98068567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85867851
PAW double counting = 19019.09011053 -18874.68563616
entropy T*S EENTRO = 0.03902473
eigenvalues EBANDS = -2199.83714205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31229742 eV
energy without entropy = -383.35132215 energy(sigma->0) = -383.32530566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1743714E-02 (-0.1397280E-02)
number of electron 184.0000019 magnetization
augmentation part 6.1534202 magnetization
Broyden mixing:
rms(total) = 0.30306E-01 rms(broyden)= 0.30233E-01
rms(prec ) = 0.38371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2407
2.6149 2.6149 1.0937 1.0937 0.9411 0.9411 0.7773 0.7773 0.3123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.96164711
-Hartree energ DENC = -21589.27627459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02772340
PAW double counting = 18993.75820157 -18849.31714917
entropy T*S EENTRO = 0.04033046
eigenvalues EBANDS = -2188.74673807
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31055370 eV
energy without entropy = -383.35088416 energy(sigma->0) = -383.32399719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3842036E-02 (-0.5448435E-03)
number of electron 184.0000019 magnetization
augmentation part 6.1512915 magnetization
Broyden mixing:
rms(total) = 0.26451E-01 rms(broyden)= 0.26439E-01
rms(prec ) = 0.32592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3093
3.2447 2.5489 1.2336 1.2336 1.0936 1.0936 0.9919 0.6659 0.6659 0.3215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.96164711
-Hartree energ DENC = -21596.81512940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13384032
PAW double counting = 18985.04125169 -18840.59329971
entropy T*S EENTRO = 0.03933828
eigenvalues EBANDS = -2181.32374962
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31439574 eV
energy without entropy = -383.35373401 energy(sigma->0) = -383.32750850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1030452E-01 (-0.1749684E-02)
number of electron 184.0000020 magnetization
augmentation part 6.1498766 magnetization
Broyden mixing:
rms(total) = 0.21829E-01 rms(broyden)= 0.21707E-01
rms(prec ) = 0.26126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3133
3.5189 2.5396 1.4708 1.4708 1.0320 1.0320 0.9059 0.9059 0.6246 0.6246
0.3212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.96164711
-Hartree energ DENC = -21607.24311610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24773978
PAW double counting = 18965.93876153 -18821.47865897
entropy T*S EENTRO = 0.04118175
eigenvalues EBANDS = -2171.03396096
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32470026 eV
energy without entropy = -383.36588201 energy(sigma->0) = -383.33842751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1001718E-01 (-0.5000292E-03)
number of electron 184.0000019 magnetization
augmentation part 6.1492361 magnetization
Broyden mixing:
rms(total) = 0.21553E-01 rms(broyden)= 0.21404E-01
rms(prec ) = 0.25058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3345
3.8118 2.4813 1.5654 1.5654 1.1331 1.1331 1.1368 0.8496 0.7825 0.7825
0.4520 0.3205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.96164711
-Hartree energ DENC = -21612.60669036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28209435
PAW double counting = 18957.77707770 -18813.31556717
entropy T*S EENTRO = 0.03906272
eigenvalues EBANDS = -2165.71404737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33471744 eV
energy without entropy = -383.37378016 energy(sigma->0) = -383.34773834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.9127394E-02 (-0.2029304E-03)
number of electron 184.0000019 magnetization
augmentation part 6.1499143 magnetization
Broyden mixing:
rms(total) = 0.76771E-02 rms(broyden)= 0.76479E-02
rms(prec ) = 0.97527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4113
4.6831 2.4421 2.1297 1.3409 1.3409 1.1119 1.1119 1.0203 0.8040 0.8040
0.7618 0.4754 0.3206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.96164711
-Hartree energ DENC = -21616.80352895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30297012
PAW double counting = 18955.92081647 -18811.45629995
entropy T*S EENTRO = 0.03968904
eigenvalues EBANDS = -2161.55084426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34384483 eV
energy without entropy = -383.38353387 energy(sigma->0) = -383.35707451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7350665E-02 (-0.9943764E-04)
number of electron 184.0000019 magnetization
augmentation part 6.1496543 magnetization
Broyden mixing:
rms(total) = 0.41892E-02 rms(broyden)= 0.41736E-02
rms(prec ) = 0.55076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4543
5.3744 2.5106 2.3136 1.4769 1.1013 1.1013 1.2307 1.2307 0.7966 0.7966
0.8799 0.7530 0.3206 0.4736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.96164711
-Hartree energ DENC = -21620.51339347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32419975
PAW double counting = 18953.78521544 -18809.31956232
entropy T*S EENTRO = 0.03983839
eigenvalues EBANDS = -2157.87084599
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35119549 eV
energy without entropy = -383.39103388 energy(sigma->0) = -383.36447496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.5156036E-02 (-0.3139659E-04)
number of electron 184.0000019 magnetization
augmentation part 6.1495990 magnetization
Broyden mixing:
rms(total) = 0.50814E-02 rms(broyden)= 0.50552E-02
rms(prec ) = 0.59672E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5250
6.1217 2.6600 2.5627 1.5467 1.5467 1.1042 1.1042 1.2012 0.9704 0.9704
0.7833 0.7833 0.7296 0.3206 0.4703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.96164711
-Hartree energ DENC = -21621.96025074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32425031
PAW double counting = 18955.22634590 -18810.76022455
entropy T*S EENTRO = 0.04026675
eigenvalues EBANDS = -2156.43009190
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35635153 eV
energy without entropy = -383.39661828 energy(sigma->0) = -383.36977378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5261396E-02 (-0.2806451E-04)
number of electron 184.0000019 magnetization
augmentation part 6.1493065 magnetization
Broyden mixing:
rms(total) = 0.38776E-02 rms(broyden)= 0.38480E-02
rms(prec ) = 0.45820E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5814
6.8109 3.3094 2.3970 1.7256 1.7256 1.1039 1.1039 1.1994 1.0301 1.0301
0.8184 0.8184 0.7207 0.7207 0.3206 0.4680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.96164711
-Hartree energ DENC = -21622.99102016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32046868
PAW double counting = 18958.84582723 -18814.37997684
entropy T*S EENTRO = 0.03983362
eigenvalues EBANDS = -2155.40009815
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36161293 eV
energy without entropy = -383.40144654 energy(sigma->0) = -383.37489080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.3356806E-02 (-0.1928096E-04)
number of electron 184.0000019 magnetization
augmentation part 6.1492462 magnetization
Broyden mixing:
rms(total) = 0.24263E-02 rms(broyden)= 0.24254E-02
rms(prec ) = 0.28050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6123
7.2922 3.5082 2.3727 1.8810 1.8810 1.1503 1.1503 1.2658 1.0400 1.0400
0.8187 0.8187 0.9147 0.7664 0.7194 0.3206 0.4687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.96164711
-Hartree energ DENC = -21623.45128752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31500430
PAW double counting = 18960.86890108 -18816.40300906
entropy T*S EENTRO = 0.03994669
eigenvalues EBANDS = -2154.93787792
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36496973 eV
energy without entropy = -383.40491642 energy(sigma->0) = -383.37828530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.1616427E-02 (-0.9790766E-05)
number of electron 184.0000019 magnetization
augmentation part 6.1492999 magnetization
Broyden mixing:
rms(total) = 0.83725E-03 rms(broyden)= 0.82178E-03
rms(prec ) = 0.10561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6170
7.5672 3.8014 2.2367 1.9443 1.9443 1.1615 1.1615 1.0742 1.0742 1.1581
1.1581 0.8162 0.8162 0.9210 0.7409 0.7409 0.3206 0.4687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.96164711
-Hartree energ DENC = -21623.60658718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31233985
PAW double counting = 18961.07965878 -18816.61354430
entropy T*S EENTRO = 0.04006414
eigenvalues EBANDS = -2154.78187013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36658616 eV
energy without entropy = -383.40665029 energy(sigma->0) = -383.37994087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.9572336E-03 (-0.3413486E-05)
number of electron 184.0000019 magnetization
augmentation part 6.1493110 magnetization
Broyden mixing:
rms(total) = 0.90939E-03 rms(broyden)= 0.90685E-03
rms(prec ) = 0.10578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6675
8.0138 4.0767 2.4763 2.4763 1.6093 1.6093 1.1289 1.1289 1.0730 1.0730
1.0996 1.0996 0.9546 0.8076 0.8076 0.7292 0.7292 0.3206 0.4686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.96164711
-Hartree energ DENC = -21623.64593192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31025581
PAW double counting = 18961.27883141 -18816.81260179
entropy T*S EENTRO = 0.04009157
eigenvalues EBANDS = -2154.74154117
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36754339 eV
energy without entropy = -383.40763497 energy(sigma->0) = -383.38090725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.5602279E-03 (-0.2312018E-05)
number of electron 184.0000019 magnetization
augmentation part 6.1493213 magnetization
Broyden mixing:
rms(total) = 0.71664E-03 rms(broyden)= 0.71594E-03
rms(prec ) = 0.84118E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7079
8.2843 4.6144 2.5806 2.5806 1.7585 1.7585 1.1556 1.1556 1.1160 1.1160
1.1223 1.0771 1.0771 0.8171 0.8171 0.8623 0.7375 0.7375 0.3206 0.4687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.96164711
-Hartree energ DENC = -21623.67364919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30896674
PAW double counting = 18961.01276496 -18816.54627474
entropy T*S EENTRO = 0.04009240
eigenvalues EBANDS = -2154.71335650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36810362 eV
energy without entropy = -383.40819602 energy(sigma->0) = -383.38146775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3482689E-03 (-0.1475796E-05)
number of electron 184.0000019 magnetization
augmentation part 6.1492917 magnetization
Broyden mixing:
rms(total) = 0.34355E-03 rms(broyden)= 0.34246E-03
rms(prec ) = 0.40910E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7369
8.5560 5.0951 2.8751 2.5705 1.6727 1.6727 1.2396 1.2396 1.1866 1.1866
1.2228 1.0483 1.0483 0.9872 0.9872 0.8146 0.8146 0.7345 0.7345 0.3206
0.4686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.96164711
-Hartree energ DENC = -21623.67630086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30858145
PAW double counting = 18960.90338966 -18816.43700653
entropy T*S EENTRO = 0.04006988
eigenvalues EBANDS = -2154.71053818
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36845189 eV
energy without entropy = -383.40852177 energy(sigma->0) = -383.38180852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1363226E-03 (-0.5613878E-06)
number of electron 184.0000019 magnetization
augmentation part 6.1492774 magnetization
Broyden mixing:
rms(total) = 0.19662E-03 rms(broyden)= 0.19586E-03
rms(prec ) = 0.24334E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7432
8.6449 5.3209 2.9317 2.5847 1.7892 1.7892 1.3294 1.3294 1.1829 1.1829
1.1115 1.1115 1.1802 1.0473 1.0473 0.8141 0.8141 0.8710 0.7390 0.7390
0.3206 0.4686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.96164711
-Hartree energ DENC = -21623.68392027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30851488
PAW double counting = 18960.67257325 -18816.20623775
entropy T*S EENTRO = 0.04006612
eigenvalues EBANDS = -2154.70293714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36858821 eV
energy without entropy = -383.40865433 energy(sigma->0) = -383.38194359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.6857808E-04 (-0.2505168E-06)
number of electron 184.0000019 magnetization
augmentation part 6.1492749 magnetization
Broyden mixing:
rms(total) = 0.24382E-03 rms(broyden)= 0.24375E-03
rms(prec ) = 0.27606E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7708
8.7065 5.6454 3.2891 2.5242 2.2810 1.6113 1.6113 1.2459 1.2459 1.1748
1.1748 1.2776 1.0807 1.0807 0.8153 0.8153 0.9634 0.9634 0.9617 0.7359
0.7359 0.3206 0.4686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.96164711
-Hartree energ DENC = -21623.68342809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30849451
PAW double counting = 18960.58734232 -18816.12102226
entropy T*S EENTRO = 0.04006693
eigenvalues EBANDS = -2154.70346291
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36865679 eV
energy without entropy = -383.40872372 energy(sigma->0) = -383.38201243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.5282102E-04 (-0.2127402E-06)
number of electron 184.0000019 magnetization
augmentation part 6.1492693 magnetization
Broyden mixing:
rms(total) = 0.12254E-03 rms(broyden)= 0.12114E-03
rms(prec ) = 0.14185E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7887
8.8321 5.9360 3.3922 2.5542 2.5542 1.6500 1.6500 1.3135 1.3135 1.1992
1.1992 1.3045 1.1148 1.1148 1.0014 1.0014 0.8157 0.8157 0.9523 0.9523
0.7366 0.7366 0.3206 0.4686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.96164711
-Hartree energ DENC = -21623.68207881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30851775
PAW double counting = 18960.49604442 -18816.02972738
entropy T*S EENTRO = 0.04004963
eigenvalues EBANDS = -2154.70486792
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36870961 eV
energy without entropy = -383.40875924 energy(sigma->0) = -383.38205949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1836390E-04 (-0.1331813E-06)
number of electron 184.0000019 magnetization
augmentation part 6.1492654 magnetization
Broyden mixing:
rms(total) = 0.18285E-03 rms(broyden)= 0.18267E-03
rms(prec ) = 0.19888E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7851
8.8559 6.1260 3.7396 2.6081 2.5662 1.6435 1.6435 1.2197 1.2197 1.3150
1.3150 1.3543 1.1403 1.1403 0.3206 1.0373 1.0373 0.4686 0.8146 0.8146
0.9553 0.9553 0.7368 0.7368 0.8628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.96164711
-Hartree energ DENC = -21623.68054916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30843896
PAW double counting = 18960.53981585 -18816.07350455
entropy T*S EENTRO = 0.04004497
eigenvalues EBANDS = -2154.70632676
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36872798 eV
energy without entropy = -383.40877294 energy(sigma->0) = -383.38207630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1020040E-04 (-0.4738390E-07)
number of electron 184.0000019 magnetization
augmentation part 6.1492663 magnetization
Broyden mixing:
rms(total) = 0.10060E-03 rms(broyden)= 0.10053E-03
rms(prec ) = 0.11024E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8109
8.9308 6.3701 4.2034 2.6054 2.6054 1.8607 1.8607 1.2756 1.2756 1.2997
1.2997 1.1910 1.1910 0.3206 1.0713 1.0713 1.1513 1.1513 0.4686 0.8151
0.8151 0.9911 0.7369 0.7369 0.8924 0.8924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.96164711
-Hartree energ DENC = -21623.68069253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30843570
PAW double counting = 18960.53791839 -18816.07160816
entropy T*S EENTRO = 0.04004639
eigenvalues EBANDS = -2154.70619067
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36873818 eV
energy without entropy = -383.40878457 energy(sigma->0) = -383.38208697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5866714E-05 (-0.5775288E-07)
number of electron 184.0000019 magnetization
augmentation part 6.1492663 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15287.96164711
-Hartree energ DENC = -21623.68062694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30843267
PAW double counting = 18960.53413613 -18816.06781939
entropy T*S EENTRO = 0.04004671
eigenvalues EBANDS = -2154.70626593
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36874404 eV
energy without entropy = -383.40879075 energy(sigma->0) = -383.38209295
--------------------------------------------------------------------------------------------------------
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 -57.6009 2 -57.5294 3 -57.9140 4 -57.7039 5 -57.5579
6 -58.0390 7 -93.1715 8 -93.4460 9 -93.2959 10 -93.0135
11 -92.9660 12 -93.2340 13 -93.6022 14 -93.2915 15 -93.0482
16 -93.1762 17 -79.4768 18 -79.9218 19 -80.3907 20 -80.1394
21 -79.5541 22 -79.9218 23 -80.5158 24 -80.2961 25 -72.1810
26 -72.3603 27 -72.5043 28 -72.1549 29 -72.6364 30 -72.4086
31 -41.7071 32 -41.6250 33 -43.5300 34 -41.3427 35 -41.2872
36 -41.3741 37 -41.7339 38 -41.7949 39 -41.7366 40 -44.7354
41 -44.5620 42 -40.0501 43 -39.9513 44 -40.0144 45 -40.0107
46 -39.9187 47 -39.9980 48 -43.0691 49 -43.0861 50 -43.1991
51 -43.2133 52 -41.8348 53 -41.7322 54 -43.6333 55 -41.5346
56 -41.4011 57 -41.4767 58 -41.8205 59 -41.8767 60 -41.8095
61 -44.8233 62 -44.7281 63 -40.0792 64 -40.0114 65 -40.1048
66 -40.0809 67 -40.1532 68 -40.1671 69 -43.3424 70 -43.3138
71 -43.1315 72 -43.1419
E-fermi : -5.3532 XC(G=0): -1.0332 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0763 2.00000
2 -24.9037 2.00000
3 -24.5128 2.00000
4 -24.3977 2.00000
5 -24.2565 2.00000
6 -24.2118 2.00000
7 -23.7302 2.00000
8 -23.6860 2.00000
9 -20.8200 2.00000
10 -20.6897 2.00000
11 -20.5684 2.00000
12 -20.5034 2.00000
13 -19.8009 2.00000
14 -19.7417 2.00000
15 -17.3721 2.00000
16 -17.2706 2.00000
17 -16.9000 2.00000
18 -16.7258 2.00000
19 -16.4384 2.00000
20 -16.3171 2.00000
21 -13.7500 2.00000
22 -13.7351 2.00000
23 -13.4666 2.00000
24 -13.3285 2.00000
25 -13.0210 2.00000
26 -12.9785 2.00000
27 -12.5477 2.00000
28 -12.4207 2.00000
29 -12.4016 2.00000
30 -12.3376 2.00000
31 -11.8305 2.00000
32 -11.7624 2.00000
33 -11.7219 2.00000
34 -11.6134 2.00000
35 -11.5414 2.00000
36 -11.4784 2.00000
37 -10.7231 2.00000
38 -10.6455 2.00000
39 -10.3592 2.00000
40 -10.3182 2.00000
41 -10.0871 2.00000
42 -10.0119 2.00000
43 -9.8939 2.00000
44 -9.8334 2.00000
45 -9.8146 2.00000
46 -9.8049 2.00000
47 -9.7379 2.00000
48 -9.6630 2.00000
49 -9.5185 2.00000
50 -9.4950 2.00000
51 -9.3973 2.00000
52 -9.3499 2.00000
53 -9.2334 2.00000
54 -9.1766 2.00000
55 -9.1392 2.00000
56 -9.1051 2.00000
57 -8.8551 2.00000
58 -8.8131 2.00000
59 -8.7492 2.00000
60 -8.6798 2.00000
61 -8.6447 2.00000
62 -8.4777 2.00000
63 -8.3225 2.00000
64 -8.2608 2.00000
65 -8.2309 2.00000
66 -8.1466 2.00000
67 -8.0401 2.00000
68 -7.9941 2.00000
69 -7.8600 2.00000
70 -7.7867 2.00000
71 -7.7420 2.00000
72 -7.5677 2.00000
73 -7.4903 2.00000
74 -7.4106 2.00000
75 -7.3275 2.00000
76 -7.2588 2.00000
77 -7.2094 2.00000
78 -7.1397 2.00000
79 -7.0590 2.00000
80 -7.0239 2.00000
81 -6.8837 2.00000
82 -6.8384 2.00000
83 -6.7359 2.00000
84 -6.6183 2.00000
85 -6.2720 2.00000
86 -6.2647 2.00000
87 -6.0385 2.00001
88 -6.0177 2.00003
89 -5.8196 2.00474
90 -5.5784 2.06749
91 -5.5382 2.03088
92 -5.4869 1.89684
93 -0.9491 -0.00000
94 -0.7050 -0.00000
95 -0.5679 -0.00000
96 -0.4721 -0.00000
97 -0.2978 -0.00000
98 -0.2777 -0.00000
99 -0.1147 -0.00000
100 -0.0331 -0.00000
101 0.0397 0.00000
102 0.1851 0.00000
103 0.2140 0.00000
104 0.2375 0.00000
105 0.2916 0.00000
106 0.3495 0.00000
107 0.4094 0.00000
108 0.4253 0.00000
109 0.4833 0.00000
110 0.5034 0.00000
111 0.5320 0.00000
112 0.5751 0.00000
113 0.6193 0.00000
114 0.6660 0.00000
115 0.7070 0.00000
116 0.7194 0.00000
117 0.7448 0.00000
118 0.7744 0.00000
119 0.8222 0.00000
120 0.8450 0.00000
121 0.8619 0.00000
122 0.8857 0.00000
123 0.9125 0.00000
124 0.9300 0.00000
125 0.9891 0.00000
126 1.0215 0.00000
127 1.0589 0.00000
128 1.0704 0.00000
129 1.0930 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 18.001 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.000 -0.001 8.447 0.005 -0.005 -18.664 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.650 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.259 -3.076 0.018 -0.193 -0.113 0.002 -0.030 -0.017
-3.076 1.330 -0.013 0.155 0.083 -0.001 0.017 0.010
0.018 -0.013 1.592 -0.006 0.004 0.137 0.005 -0.006
-0.193 0.155 -0.006 1.599 -0.007 0.005 0.128 0.002
-0.113 0.083 0.004 -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 3097.13998 5675.54504 6515.26438 1106.21718 1085.49332 -962.48496
Hartree 5160.33158 7701.49567 8761.84787 886.79665 922.65584 -918.58181
E(xc) -724.19426 -723.65859 -724.25303 0.63370 0.40063 0.01130
Local -10237.98115-15339.29969-17282.28483 -1950.79046 -1995.13384 1893.63855
n-local -63.21904 -63.68660 -66.45737 0.28646 0.48658 1.13386
augment 10.04687 9.30731 11.92689 -2.13419 -0.58675 -0.50351
Kinetic 2734.73799 2717.72717 2759.47137 -41.99602 -13.53781 -12.78890
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3752843 -9.8069412 -11.7219724 -0.9866833 -0.2220224 0.4245302
in kB -1.8470050 -1.7458288 -2.0867421 -0.1756491 -0.0395244 0.0755747
external PRESSURE = -1.8931920 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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-.326E+02 0.102E+03 -.196E+02 0.323E+02 -.110E+03 0.176E+02 0.265E+00 0.781E+01 0.200E+01 0.629E-07 0.639E-04 0.254E-04
0.340E+02 -.121E+02 0.306E+02 -.368E+02 0.153E+02 -.340E+02 0.290E+01 -.334E+01 0.332E+01 0.447E-04 -.594E-05 0.222E-04
0.984E+01 -.721E+01 -.759E+02 -.100E+02 0.923E+01 0.807E+02 0.198E+00 -.208E+01 -.489E+01 0.283E-04 -.545E-05 -.115E-04
0.430E+02 0.640E+02 -.201E+02 -.455E+02 -.689E+02 0.203E+02 0.252E+01 0.474E+01 -.237E+00 0.446E-04 0.304E-04 0.132E-04
0.368E+02 0.767E+02 0.163E+02 -.383E+02 -.819E+02 -.166E+02 0.142E+01 0.518E+01 0.339E+00 0.269E-04 0.237E-04 0.189E-04
0.356E+02 -.680E+01 0.685E+02 -.370E+02 0.913E+01 -.731E+02 0.142E+01 -.234E+01 0.460E+01 0.195E-04 0.236E-04 0.126E-04
0.572E+02 0.464E+01 -.230E+02 -.603E+02 -.242E+01 0.269E+02 0.304E+01 -.222E+01 -.386E+01 0.300E-04 0.166E-04 0.159E-04
-.221E+02 0.127E+03 -.136E+02 0.229E+02 -.135E+03 0.135E+02 -.776E+00 0.825E+01 0.887E-01 0.115E-05 0.539E-04 0.227E-04
0.156E+02 0.305E+02 0.111E+03 -.188E+02 -.313E+02 -.119E+03 0.317E+01 0.813E+00 0.763E+01 0.145E-04 0.155E-04 0.404E-04
-.577E+02 0.213E+02 -.400E+02 0.590E+02 -.226E+02 0.425E+02 -.137E+01 0.126E+01 -.249E+01 -.818E-05 0.621E-04 -.100E-04
-.702E+02 0.180E+01 0.335E+02 0.722E+02 -.182E+01 -.359E+02 -.197E+01 0.189E-01 0.237E+01 -.222E-04 0.383E-04 0.464E-04
0.111E+02 -.520E+02 -.265E+02 -.128E+02 0.545E+02 0.267E+02 0.168E+01 -.254E+01 -.268E+00 0.800E-04 -.494E-04 -.148E-04
0.753E+00 0.136E+02 -.522E+02 -.178E+01 -.158E+02 0.542E+02 0.103E+01 0.218E+01 -.194E+01 0.698E-04 0.635E-04 -.469E-04
0.250E+02 -.360E+02 0.148E+01 -.280E+02 0.360E+02 -.125E+01 0.299E+01 0.153E-01 -.241E+00 0.541E-04 0.154E-05 0.496E-05
-.230E+02 -.650E+02 0.673E+00 0.241E+02 0.679E+02 -.135E+00 -.103E+01 -.286E+01 -.550E+00 -.256E-05 -.573E-04 0.199E-04
0.184E+02 0.325E+02 0.660E+02 -.219E+02 -.380E+02 -.692E+02 0.352E+01 0.541E+01 0.319E+01 0.512E-04 0.965E-04 0.715E-04
-.899E+02 -.250E+02 0.531E+02 0.966E+02 0.256E+02 -.557E+02 -.669E+01 -.567E+00 0.258E+01 -.114E-03 -.814E-05 0.767E-04
-.789E+02 0.414E+02 -.381E+02 0.834E+02 -.466E+02 0.402E+02 -.451E+01 0.521E+01 -.201E+01 -.228E-03 0.217E-03 -.104E-03
-.677E+02 -.730E+02 0.135E+02 0.712E+02 0.785E+02 -.163E+02 -.357E+01 -.556E+01 0.276E+01 -.191E-03 -.251E-03 0.104E-03
-----------------------------------------------------------------------------------------------
-.430E+02 0.222E+02 0.924E+02 0.171E-12 0.213E-12 0.437E-12 0.430E+02 -.222E+02 -.924E+02 0.447E-02 0.262E-02 0.240E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.75479 10.71581 6.34465 -0.006284 0.001469 0.003255
11.13255 8.53638 8.54124 -0.005666 0.001527 -0.000663
13.87734 10.41497 6.18791 -0.029263 0.082853 -0.090742
17.50442 6.93774 4.63358 -0.001343 -0.004669 0.003419
15.58793 7.77671 6.93615 0.132239 -0.152316 0.176150
15.19889 4.94372 4.01020 0.000771 -0.005880 0.001772
10.18220 10.05570 8.01039 0.020445 0.000097 -0.001301
12.41045 11.56071 6.28099 -0.087960 0.093350 -0.008333
7.02554 9.72743 8.35047 0.013719 0.007635 -0.007703
5.35541 8.06714 10.19943 0.001882 -0.003223 0.007124
6.90422 6.75393 7.86266 0.002903 -0.007120 0.000754
17.36026 7.60630 6.38970 0.087584 0.011309 -0.014572
17.02588 5.15559 4.36457 -0.000558 0.012649 -0.001052
19.35302 10.00552 6.89456 -0.010818 0.005840 -0.030081
19.08112 12.18115 8.95683 -0.058562 -0.021721 -0.075278
18.17031 12.70165 6.11445 -0.013266 -0.017467 -0.083995
10.28088 11.26082 9.13909 0.005515 -0.000977 0.003090
8.59628 9.61568 7.89120 -0.038197 -0.015617 0.003196
12.45983 12.44608 7.70815 0.001779 0.012023 0.019011
12.42066 12.57675 4.96440 -0.018984 0.047819 -0.034470
18.22086 6.62725 7.40855 0.042126 -0.017479 0.015767
18.04060 9.11049 6.46320 -0.037941 -0.054003 -0.004239
17.48376 4.38299 5.77882 -0.012988 -0.003743 -0.001578
17.91731 4.41623 3.16664 0.001442 0.005232 -0.013108
6.43652 8.15391 8.82187 -0.001038 -0.005279 0.002360
6.94106 7.00045 6.15851 0.000734 -0.005523 -0.007233
3.93005 9.03326 10.09202 -0.003926 0.001698 0.002387
18.88550 11.62788 7.29512 0.025969 -0.020736 0.110544
18.50147 12.31890 4.46280 -0.016485 0.011663 0.107619
20.66387 12.57511 9.49661 0.097615 0.033369 0.038202
10.74096 9.90711 5.59395 0.001222 0.003690 0.003041
10.00659 11.45902 6.01449 -0.001180 -0.006601 0.000617
10.99424 11.90395 8.94340 -0.000380 -0.001502 -0.001696
11.03270 7.71640 7.81377 -0.001091 -0.001461 0.001800
10.75219 8.17522 9.50875 0.001702 -0.002689 0.000933
12.20381 8.75590 8.66561 0.002543 -0.000029 0.000296
14.83680 10.95909 6.17647 -0.041356 0.016990 0.013207
13.83913 9.79634 5.27318 -0.061848 0.112048 0.072637
13.90814 9.73057 7.04717 -0.128088 0.176961 -0.014298
13.21731 13.03280 7.86227 -0.006847 0.000170 -0.003996
13.27166 12.75238 4.53354 -0.007115 0.006756 0.010595
6.85233 10.64120 9.52048 0.003456 -0.002595 -0.005513
6.26024 10.25923 7.18477 0.005123 -0.000211 -0.000719
4.96866 6.63275 10.32163 0.005858 0.005423 0.001635
6.04644 8.55362 11.42812 0.003484 0.004117 -0.000053
8.28228 6.31979 8.23637 -0.005220 0.002351 -0.003192
5.91049 5.68526 8.16700 0.000071 0.003046 0.000897
7.73396 7.48097 5.73951 -0.003692 -0.001524 0.001737
6.08683 7.21429 5.64857 -0.000401 0.001335 0.001136
3.92423 9.98516 10.44850 0.002337 -0.001003 -0.001388
3.24992 8.91468 9.34538 0.002448 -0.001221 0.002018
16.92187 7.57279 3.94417 0.000144 0.002084 -0.002373
18.56426 7.04032 4.33965 0.000729 0.001953 0.000562
18.17340 5.68467 7.14639 0.005964 -0.007102 0.000952
15.01882 8.43124 6.27170 0.116369 -0.149649 -0.073452
15.54732 8.21190 7.95004 0.022906 -0.053648 -0.082196
15.08066 6.80302 6.97392 0.011435 -0.101296 0.016358
14.91879 3.88146 3.94055 0.004444 0.002099 0.002428
14.92176 5.42703 3.05974 -0.004625 -0.001874 -0.002850
14.58624 5.40191 4.80136 0.004194 -0.005749 0.003345
17.56428 3.41609 5.74524 0.007533 0.001074 -0.001323
17.52110 4.33553 2.28568 0.002835 0.000813 0.003293
20.01255 9.43032 8.10290 0.008816 -0.000842 0.018774
20.30413 9.99812 5.74362 -0.002741 -0.000900 0.005929
18.25619 13.42397 9.05561 0.003553 -0.017261 -0.012454
18.59068 11.12052 9.88366 0.003080 0.008620 -0.034136
16.67863 12.68303 6.22931 -0.023010 0.010920 -0.007366
18.67881 14.07671 6.38679 0.003239 0.023000 -0.011575
18.01235 11.54485 4.01979 -0.007717 -0.008334 -0.020549
19.45194 12.38659 4.10573 0.011674 -0.005879 -0.013173
21.30588 11.83303 9.76679 -0.015561 0.008100 -0.002803
21.17346 13.35748 9.09094 -0.015731 -0.012956 0.012613
-----------------------------------------------------------------------------------
total drift: -0.020439 -0.007997 0.014761
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3687440429 eV
energy without entropy= -383.4087907507 energy(sigma->0) = -383.38209295
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.494 0.013 2.178
2 0.672 1.504 0.017 2.194
3 0.673 1.507 0.017 2.198
4 0.672 1.491 0.013 2.176
5 0.674 1.512 0.017 2.203
6 0.672 1.504 0.017 2.192
7 0.667 0.960 0.335 1.961
8 0.672 0.963 0.319 1.955
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.898
11 0.679 0.981 0.235 1.895
12 0.667 0.960 0.335 1.962
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.981 0.238 1.896
16 0.679 0.979 0.238 1.896
17 1.244 2.947 0.010 4.202
18 1.233 2.980 0.004 4.218
19 1.243 2.949 0.010 4.202
20 1.245 2.944 0.011 4.200
21 1.245 2.947 0.011 4.203
22 1.235 2.973 0.005 4.213
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.213
27 0.962 2.238 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.963 2.233 0.014 3.211
30 0.963 2.238 0.014 3.215
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.160 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.162 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 0.160 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 0.164 0.002 0.000 0.166
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.79 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508467. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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): 315.254
User time (sec): 310.303
System time (sec): 4.951
Elapsed time (sec): 315.302
Maximum memory used (kb): 2907300.
Average memory used (kb): N/A
Minor page faults: 244724
Major page faults: 0
Voluntary context switches: 3711