iterations/neb0_image06_iter28_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 02:26:48
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 1.10 8 1.86 7 1.88
2 0.371 0.426 0.569- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.462 0.522 0.412- 39 1.10 38 1.10 37 1.10 8 1.86
4 0.584 0.347 0.309- 53 1.10 52 1.10 13 1.86 12 1.89
5 0.520 0.387 0.463- 55 1.10 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 0.340 0.502 0.534- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.413 0.579 0.418- 20 1.67 19 1.68 3 1.86 1 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 0.337 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 1.66 5 1.86 4 1.89
13 0.567 0.258 0.291- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.645 0.501 0.460- 64 1.49 63 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 0.605 0.635 0.408- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.343 0.563 0.609- 33 0.98 7 1.65
18 0.287 0.480 0.526- 9 1.64 7 1.65
19 0.415 0.623 0.514- 40 0.97 8 1.68
20 0.414 0.630 0.330- 41 0.97 8 1.67
21 0.608 0.331 0.494- 54 0.98 12 1.66
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 0.407 0.588- 9 1.75 10 1.75 11 1.76
26 0.231 0.350 0.410- 48 1.02 49 1.02 11 1.72
27 0.131 0.451 0.673- 50 1.02 51 1.02 10 1.73
28 0.629 0.582 0.487- 14 1.74 16 1.75 15 1.76
29 0.617 0.616 0.298- 69 1.02 70 1.02 16 1.72
30 0.689 0.629 0.634- 72 1.02 71 1.02 15 1.72
31 0.358 0.495 0.373- 1 1.10
32 0.333 0.573 0.401- 1 1.10
33 0.367 0.595 0.596- 17 0.98
34 0.368 0.385 0.521- 2 1.10
35 0.359 0.408 0.634- 2 1.10
36 0.407 0.437 0.578- 2 1.10
37 0.494 0.549 0.412- 3 1.10
38 0.461 0.491 0.352- 3 1.10
39 0.462 0.489 0.470- 3 1.10
40 0.441 0.651 0.524- 19 0.97
41 0.442 0.638 0.302- 20 0.97
42 0.229 0.532 0.635- 9 1.49
43 0.209 0.513 0.479- 9 1.49
44 0.166 0.331 0.688- 10 1.49
45 0.202 0.427 0.762- 10 1.49
46 0.276 0.316 0.549- 11 1.49
47 0.197 0.284 0.545- 11 1.49
48 0.258 0.374 0.383- 26 1.02
49 0.203 0.360 0.377- 26 1.02
50 0.131 0.499 0.697- 27 1.02
51 0.108 0.445 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 0.477- 21 0.98
55 0.502 0.419 0.417- 5 1.10
56 0.518 0.410 0.530- 5 1.10
57 0.503 0.338 0.466- 5 1.10
58 0.497 0.194 0.263- 6 1.10
59 0.497 0.272 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 0.608 0.671 0.603- 15 1.49
66 0.620 0.556 0.658- 15 1.49
67 0.556 0.635 0.415- 16 1.50
68 0.622 0.704 0.425- 16 1.49
69 0.600 0.578 0.268- 29 1.02
70 0.648 0.620 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)
0.358441250 0.535733990 0.422981120
0.371196920 0.426484130 0.569425660
0.462126230 0.522383870 0.411918220
0.583506140 0.347102200 0.308838520
0.520277510 0.386724260 0.463394510
0.506517240 0.247490110 0.267291460
0.339532440 0.502461420 0.534095450
0.413196230 0.579267170 0.418216410
0.234334950 0.486032180 0.556648530
0.178658840 0.403062880 0.680059620
0.230241930 0.337345180 0.524151800
0.579284040 0.379815220 0.426411920
0.567418170 0.258112850 0.290848880
0.644929610 0.500533240 0.459598380
0.635980600 0.609391370 0.596970970
0.605487720 0.635325360 0.407667070
0.342849250 0.562669270 0.609357110
0.286635150 0.480307210 0.526101170
0.415150530 0.622606790 0.514171580
0.413545240 0.630028660 0.330233360
0.608422690 0.331140920 0.494013650
0.601161710 0.455528330 0.430917330
0.582521040 0.219436400 0.385229700
0.597160770 0.221276500 0.210937690
0.214656390 0.407362220 0.588132440
0.231471360 0.349588700 0.410499580
0.131117530 0.451328490 0.672908760
0.629353610 0.581605050 0.486561180
0.616653080 0.615816130 0.298128910
0.688781480 0.629305740 0.633607030
0.358231820 0.495223120 0.372985360
0.333297490 0.572544700 0.400910960
0.366594610 0.594874820 0.596224580
0.367860290 0.385470600 0.520959300
0.358534280 0.408427740 0.633940750
0.406909420 0.437468960 0.577699310
0.494406130 0.548796650 0.411802370
0.460534380 0.490966800 0.351579590
0.462061460 0.489030620 0.470160370
0.440658510 0.651495450 0.524189660
0.442340130 0.637549700 0.302472690
0.228567060 0.531748560 0.634625530
0.208834120 0.512660530 0.478928130
0.165801250 0.331345320 0.688224420
0.201718850 0.427463330 0.761898290
0.276179340 0.315689080 0.549045310
0.197111220 0.283957980 0.544512560
0.257885710 0.373720630 0.382663840
0.202993070 0.360431870 0.376603130
0.130953240 0.498957120 0.696548190
0.108477920 0.445395370 0.623082930
0.563984490 0.379007070 0.263152190
0.618787140 0.352301600 0.288997380
0.605894330 0.284072540 0.476612400
0.502046130 0.418738510 0.416684000
0.518448580 0.409949630 0.529841810
0.503213100 0.338098250 0.466083940
0.497247860 0.194355630 0.262733530
0.497195300 0.271613380 0.203946880
0.486135490 0.270312270 0.320159100
0.585456510 0.171133070 0.382909380
0.583915510 0.217091900 0.152290130
0.666969240 0.471824140 0.540231820
0.676614120 0.500194090 0.382927600
0.608405370 0.671399070 0.603374840
0.619565630 0.556293210 0.658456650
0.555713150 0.634606670 0.415134830
0.622477000 0.704168540 0.425454580
0.600164900 0.577598090 0.267744080
0.648243410 0.619639590 0.273687680
0.710082360 0.592015760 0.651080540
0.705712380 0.668228460 0.606207660
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)
0.35844125 0.53573399 0.42298112
0.37119692 0.42648413 0.56942566
0.46212623 0.52238387 0.41191822
0.58350614 0.34710220 0.30883852
0.52027751 0.38672426 0.46339451
0.50651724 0.24749011 0.26729146
0.33953244 0.50246142 0.53409545
0.41319623 0.57926717 0.41821641
0.23433495 0.48603218 0.55664853
0.17865884 0.40306288 0.68005962
0.23024193 0.33734518 0.52415180
0.57928404 0.37981522 0.42641192
0.56741817 0.25811285 0.29084888
0.64492961 0.50053324 0.45959838
0.63598060 0.60939137 0.59697097
0.60548772 0.63532536 0.40766707
0.34284925 0.56266927 0.60935711
0.28663515 0.48030721 0.52610117
0.41515053 0.62260679 0.51417158
0.41354524 0.63002866 0.33023336
0.60842269 0.33114092 0.49401365
0.60116171 0.45552833 0.43091733
0.58252104 0.21943640 0.38522970
0.59716077 0.22127650 0.21093769
0.21465639 0.40736222 0.58813244
0.23147136 0.34958870 0.41049958
0.13111753 0.45132849 0.67290876
0.62935361 0.58160505 0.48656118
0.61665308 0.61581613 0.29812891
0.68878148 0.62930574 0.63360703
0.35823182 0.49522312 0.37298536
0.33329749 0.57254470 0.40091096
0.36659461 0.59487482 0.59622458
0.36786029 0.38547060 0.52095930
0.35853428 0.40842774 0.63394075
0.40690942 0.43746896 0.57769931
0.49440613 0.54879665 0.41180237
0.46053438 0.49096680 0.35157959
0.46206146 0.48903062 0.47016037
0.44065851 0.65149545 0.52418966
0.44234013 0.63754970 0.30247269
0.22856706 0.53174856 0.63462553
0.20883412 0.51266053 0.47892813
0.16580125 0.33134532 0.68822442
0.20171885 0.42746333 0.76189829
0.27617934 0.31568908 0.54904531
0.19711122 0.28395798 0.54451256
0.25788571 0.37372063 0.38266384
0.20299307 0.36043187 0.37660313
0.13095324 0.49895712 0.69654819
0.10847792 0.44539537 0.62308293
0.56398449 0.37900707 0.26315219
0.61878714 0.35230160 0.28899738
0.60589433 0.28407254 0.47661240
0.50204613 0.41873851 0.41668400
0.51844858 0.40994963 0.52984181
0.50321310 0.33809825 0.46608394
0.49724786 0.19435563 0.26273353
0.49719530 0.27161338 0.20394688
0.48613549 0.27031227 0.32015910
0.58545651 0.17113307 0.38290938
0.58391551 0.21709190 0.15229013
0.66696924 0.47182414 0.54023182
0.67661412 0.50019409 0.38292760
0.60840537 0.67139907 0.60337484
0.61956563 0.55629321 0.65845665
0.55571315 0.63460667 0.41513483
0.62247700 0.70416854 0.42545458
0.60016490 0.57759809 0.26774408
0.64824341 0.61963959 0.27368768
0.71008236 0.59201576 0.65108054
0.70571238 0.66822846 0.60620766
position of ions in cartesian coordinates (Angst):
10.75323750 10.71467980 6.34471680
11.13590760 8.52968260 8.54138490
13.86378690 10.44767740 6.17877330
17.50518420 6.94204400 4.63257780
15.60832530 7.73448520 6.95091765
15.19551720 4.94980220 4.00937190
10.18597320 10.04922840 8.01143175
12.39588690 11.58534340 6.27324615
7.03004850 9.72064360 8.34972795
5.35976520 8.06125760 10.20089430
6.90725790 6.74690360 7.86227700
17.37852120 7.59630440 6.39617880
17.02254510 5.16225700 4.36273320
19.34788830 10.01066480 6.89397570
19.07941800 12.18782740 8.95456455
18.16463160 12.70650720 6.11500605
10.28547750 11.25338540 9.14035665
8.59905450 9.60614420 7.89151755
12.45451590 12.45213580 7.71257370
12.40635720 12.60057320 4.95350040
18.25268070 6.62281840 7.41020475
18.03485130 9.11056660 6.46375995
17.47563120 4.38872800 5.77844550
17.91482310 4.42553000 3.16406535
6.43969170 8.14724440 8.82198660
6.94414080 6.99177400 6.15749370
3.93352590 9.02656980 10.09363140
18.88060830 11.63210100 7.29841770
18.49959240 12.31632260 4.47193365
20.66344440 12.58611480 9.50410545
10.74695460 9.90446240 5.59478040
9.99892470 11.45089400 6.01366440
10.99783830 11.89749640 8.94336870
11.03580870 7.70941200 7.81438950
10.75602840 8.16855480 9.50911125
12.20728260 8.74937920 8.66548965
14.83218390 10.97593300 6.17703555
13.81603140 9.81933600 5.27369385
13.86184380 9.78061240 7.05240555
13.21975530 13.02990900 7.86284490
13.27020390 12.75099400 4.53709035
6.85701180 10.63497120 9.51938295
6.26502360 10.25321060 7.18392195
4.97403750 6.62690640 10.32336630
6.05156550 8.54926660 11.42847435
8.28538020 6.31378160 8.23567965
5.91333660 5.67915960 8.16768840
7.73657130 7.47441260 5.73995760
6.08979210 7.20863740 5.64904695
3.92859720 9.97914240 10.44822285
3.25433760 8.90790740 9.34624395
16.91953470 7.58014140 3.94728285
18.56361420 7.04603200 4.33496070
18.17682990 5.68145080 7.14918600
15.06138390 8.37477020 6.25026000
15.55345740 8.19899260 7.94762715
15.09639300 6.76196500 6.99125910
14.91743580 3.88711260 3.94100295
14.91585900 5.43226760 3.05920320
14.58406470 5.40624540 4.80238650
17.56369530 3.42266140 5.74364070
17.51746530 4.34183800 2.28435195
20.00907720 9.43648280 8.10347730
20.29842360 10.00388180 5.74391400
18.25216110 13.42798140 9.05062260
18.58696890 11.12586420 9.87684975
16.67139450 12.69213340 6.22702245
18.67431000 14.08337080 6.38181870
18.00494700 11.55196180 4.01616120
19.44730230 12.39279180 4.10531520
21.30247080 11.84031520 9.76620810
21.17137140 13.36456920 9.09311490
--------------------------------------------------------------------------------------------------------
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 1508474. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7996. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2401
Maximum index for augmentation-charges 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) : 0.1620319E+04 (-0.4228160E+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 = 15271.69264240
-Hartree energ DENC = -20789.05500361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94030477
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01696367
eigenvalues EBANDS = -932.12631850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1620.31854092 eV
energy without entropy = 1620.30157725 energy(sigma->0) = 1620.31288636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1319457E+04 (-0.1241083E+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 = 15271.69264240
-Hartree energ DENC = -20789.05500361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94030477
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01375752
eigenvalues EBANDS = -2251.57966017
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 300.86199309 eV
energy without entropy = 300.84823557 energy(sigma->0) = 300.85740725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6588825E+03 (-0.6548722E+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 = 15271.69264240
-Hartree energ DENC = -20789.05500361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94030477
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01343295
eigenvalues EBANDS = -2910.46184698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.02051829 eV
energy without entropy = -358.03395124 energy(sigma->0) = -358.02499594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7519270E+02 (-0.7491823E+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 = 15271.69264240
-Hartree energ DENC = -20789.05500361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94030477
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03033418
eigenvalues EBANDS = -2985.67145209
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.21322217 eV
energy without entropy = -433.24355635 energy(sigma->0) = -433.22333356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.1687083E+01 (-0.1684675E+01)
number of electron 184.0000001 magnetization
augmentation part 8.2907387 magnetization
Broyden mixing:
rms(total) = 0.42662E+01 rms(broyden)= 0.42636E+01
rms(prec ) = 0.44262E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.69264240
-Hartree energ DENC = -20789.05500361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.94030477
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03055475
eigenvalues EBANDS = -2987.35875550
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.90030500 eV
energy without entropy = -434.93085976 energy(sigma->0) = -434.91048992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4597601E+02 (-0.1505200E+02)
number of electron 183.9999998 magnetization
augmentation part 6.3918849 magnetization
Broyden mixing:
rms(total) = 0.20851E+01 rms(broyden)= 0.20843E+01
rms(prec ) = 0.21229E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1488
1.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.69264240
-Hartree energ DENC = -21215.32488321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.26518501
PAW double counting = 10129.31846328 -9983.83075357
entropy T*S EENTRO = 0.04439032
eigenvalues EBANDS = -2535.33104621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.92429639 eV
energy without entropy = -388.96868671 energy(sigma->0) = -388.93909316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3481425E+01 (-0.1257237E+01)
number of electron 183.9999998 magnetization
augmentation part 6.1013403 magnetization
Broyden mixing:
rms(total) = 0.10420E+01 rms(broyden)= 0.10418E+01
rms(prec ) = 0.10672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
1.2873 1.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.69264240
-Hartree energ DENC = -21354.99075706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.44116080
PAW double counting = 15036.65376184 -14891.87900467
entropy T*S EENTRO = 0.04643771
eigenvalues EBANDS = -2399.64881816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.44287155 eV
energy without entropy = -385.48930926 energy(sigma->0) = -385.45835079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1418056E+01 (-0.2736610E+00)
number of electron 183.9999998 magnetization
augmentation part 6.1944748 magnetization
Broyden mixing:
rms(total) = 0.43216E+00 rms(broyden)= 0.43209E+00
rms(prec ) = 0.45049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
2.2537 1.0715 1.0715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.69264240
-Hartree energ DENC = -21425.47920025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.42059038
PAW double counting = 17267.69873022 -17123.14234080
entropy T*S EENTRO = 0.01915148
eigenvalues EBANDS = -2331.47609457
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.02481554 eV
energy without entropy = -384.04396702 energy(sigma->0) = -384.03119936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5717517E+00 (-0.6104272E-01)
number of electron 183.9999999 magnetization
augmentation part 6.1668504 magnetization
Broyden mixing:
rms(total) = 0.10096E+00 rms(broyden)= 0.10088E+00
rms(prec ) = 0.12030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4044
2.2768 1.0372 1.0372 1.2665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.69264240
-Hartree energ DENC = -21504.73408575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53880834
PAW double counting = 18929.99935722 -18785.73840237
entropy T*S EENTRO = 0.03623442
eigenvalues EBANDS = -2255.48932369
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45306383 eV
energy without entropy = -383.48929825 energy(sigma->0) = -383.46514197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5075856E-01 (-0.2935830E-01)
number of electron 183.9999998 magnetization
augmentation part 6.1526506 magnetization
Broyden mixing:
rms(total) = 0.10983E+00 rms(broyden)= 0.10960E+00
rms(prec ) = 0.12673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1924
2.2751 1.2777 1.0068 1.0068 0.3958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.69264240
-Hartree energ DENC = -21528.12493058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20213897
PAW double counting = 19024.26570237 -18879.95986257
entropy T*S EENTRO = 0.04152103
eigenvalues EBANDS = -2232.76122248
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40230527 eV
energy without entropy = -383.44382630 energy(sigma->0) = -383.41614561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1660083E-01 (-0.1745485E-01)
number of electron 184.0000000 magnetization
augmentation part 6.1524854 magnetization
Broyden mixing:
rms(total) = 0.72845E-01 rms(broyden)= 0.72533E-01
rms(prec ) = 0.86809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1234
2.2613 1.3457 1.0082 1.0082 0.8211 0.2960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.69264240
-Hartree energ DENC = -21531.59449374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.26585105
PAW double counting = 19023.60644296 -18879.28398371
entropy T*S EENTRO = 0.04434688
eigenvalues EBANDS = -2229.35821587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38570444 eV
energy without entropy = -383.43005132 energy(sigma->0) = -383.40048673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1226351E-01 (-0.3197106E-02)
number of electron 183.9999999 magnetization
augmentation part 6.1528657 magnetization
Broyden mixing:
rms(total) = 0.53498E-01 rms(broyden)= 0.53450E-01
rms(prec ) = 0.67820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2193
2.2391 2.2391 1.1069 1.1069 0.7625 0.7625 0.3182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.69264240
-Hartree energ DENC = -21541.08171097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44108886
PAW double counting = 19021.29981885 -18876.93843464
entropy T*S EENTRO = 0.04372198
eigenvalues EBANDS = -2220.07227301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37344093 eV
energy without entropy = -383.41716291 energy(sigma->0) = -383.38801493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1161712E-01 (-0.1309368E-01)
number of electron 183.9999999 magnetization
augmentation part 6.1527206 magnetization
Broyden mixing:
rms(total) = 0.73396E-01 rms(broyden)= 0.73111E-01
rms(prec ) = 0.83433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1562
2.3197 2.3197 1.1361 1.1361 0.8480 0.8480 0.3374 0.3044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.69264240
-Hartree energ DENC = -21561.14500437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.78464658
PAW double counting = 18992.81748936 -18848.38635685
entropy T*S EENTRO = 0.04426966
eigenvalues EBANDS = -2200.41121620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36182382 eV
energy without entropy = -383.40609348 energy(sigma->0) = -383.37658037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.9157079E-02 (-0.6004786E-02)
number of electron 183.9999999 magnetization
augmentation part 6.1510253 magnetization
Broyden mixing:
rms(total) = 0.21790E-01 rms(broyden)= 0.21445E-01
rms(prec ) = 0.32188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1853
2.6867 2.6867 1.0643 1.0643 0.9345 0.9345 0.5987 0.4072 0.2911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.69264240
-Hartree energ DENC = -21567.66389610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91212684
PAW double counting = 18998.22946003 -18853.79064254
entropy T*S EENTRO = 0.04257477
eigenvalues EBANDS = -2194.01663773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35266674 eV
energy without entropy = -383.39524151 energy(sigma->0) = -383.36685833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2494393E-02 (-0.7227876E-03)
number of electron 183.9999999 magnetization
augmentation part 6.1492684 magnetization
Broyden mixing:
rms(total) = 0.18654E-01 rms(broyden)= 0.18641E-01
rms(prec ) = 0.25728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2357
3.0516 2.5375 1.1379 1.1379 1.1447 1.1447 0.9808 0.5353 0.3997 0.2869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.69264240
-Hartree energ DENC = -21579.81971503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10816209
PAW double counting = 18983.21008558 -18838.74780389
entropy T*S EENTRO = 0.04197661
eigenvalues EBANDS = -2182.08221450
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35516113 eV
energy without entropy = -383.39713774 energy(sigma->0) = -383.36915333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1159101E-01 (-0.5812537E-03)
number of electron 183.9999999 magnetization
augmentation part 6.1470936 magnetization
Broyden mixing:
rms(total) = 0.16499E-01 rms(broyden)= 0.16481E-01
rms(prec ) = 0.21298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2811
3.4910 2.5166 1.4579 1.4579 1.0580 1.0580 0.8798 0.8798 0.6117 0.3931
0.2881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.69264240
-Hartree energ DENC = -21588.60826205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19871700
PAW double counting = 18970.12417358 -18825.65841150
entropy T*S EENTRO = 0.04145601
eigenvalues EBANDS = -2173.39877316
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36675214 eV
energy without entropy = -383.40820815 energy(sigma->0) = -383.38057081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1158879E-01 (-0.3031570E-03)
number of electron 183.9999999 magnetization
augmentation part 6.1472348 magnetization
Broyden mixing:
rms(total) = 0.86181E-02 rms(broyden)= 0.86015E-02
rms(prec ) = 0.11851E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3804
4.3336 2.4789 2.2195 1.0586 1.0586 1.1861 1.1861 0.9759 0.7955 0.5897
0.3945 0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.69264240
-Hartree energ DENC = -21596.32993266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25149403
PAW double counting = 18953.62278389 -18809.15050916
entropy T*S EENTRO = 0.04109717
eigenvalues EBANDS = -2165.74762220
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37834093 eV
energy without entropy = -383.41943810 energy(sigma->0) = -383.39203998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9873830E-02 (-0.2276936E-03)
number of electron 183.9999999 magnetization
augmentation part 6.1466445 magnetization
Broyden mixing:
rms(total) = 0.83585E-02 rms(broyden)= 0.83312E-02
rms(prec ) = 0.98779E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3996
4.7112 2.5366 2.2799 1.2063 1.2063 1.1086 1.0843 1.0843 0.8615 0.8615
0.5715 0.3948 0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.69264240
-Hartree energ DENC = -21601.87564337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28865581
PAW double counting = 18949.44336617 -18804.97063898
entropy T*S EENTRO = 0.04042423
eigenvalues EBANDS = -2160.24872660
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38821476 eV
energy without entropy = -383.42863898 energy(sigma->0) = -383.40168950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6031620E-02 (-0.5793012E-04)
number of electron 183.9999999 magnetization
augmentation part 6.1465847 magnetization
Broyden mixing:
rms(total) = 0.63818E-02 rms(broyden)= 0.63795E-02
rms(prec ) = 0.75589E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4534
5.2632 2.4832 2.4832 1.4255 1.4255 1.1164 1.1164 0.9771 0.9771 1.0300
0.7875 0.5793 0.3947 0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.69264240
-Hartree energ DENC = -21603.65117684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29214621
PAW double counting = 18950.10361091 -18805.63050137
entropy T*S EENTRO = 0.04036009
eigenvalues EBANDS = -2158.48303336
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39424638 eV
energy without entropy = -383.43460647 energy(sigma->0) = -383.40769974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6960031E-02 (-0.3717482E-04)
number of electron 183.9999999 magnetization
augmentation part 6.1466316 magnetization
Broyden mixing:
rms(total) = 0.39989E-02 rms(broyden)= 0.39981E-02
rms(prec ) = 0.48899E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5373
6.3776 2.8960 2.3794 1.5583 1.3402 1.3402 1.0906 1.0906 0.9821 0.9821
0.8818 0.8818 0.5761 0.3947 0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.69264240
-Hartree energ DENC = -21605.31605977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29290451
PAW double counting = 18955.15757925 -18810.68321435
entropy T*S EENTRO = 0.04031096
eigenvalues EBANDS = -2156.82707501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40120641 eV
energy without entropy = -383.44151737 energy(sigma->0) = -383.41464340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4816308E-02 (-0.2565189E-04)
number of electron 183.9999999 magnetization
augmentation part 6.1467723 magnetization
Broyden mixing:
rms(total) = 0.20987E-02 rms(broyden)= 0.20880E-02
rms(prec ) = 0.25934E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5325
6.6360 2.9325 2.3123 1.5946 1.3242 1.3242 1.2725 1.2725 0.9864 0.9864
0.9002 0.8594 0.8594 0.5761 0.3947 0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.69264240
-Hartree energ DENC = -21606.33475672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28741123
PAW double counting = 18955.81823150 -18811.34277258
entropy T*S EENTRO = 0.04030024
eigenvalues EBANDS = -2155.80878438
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40602272 eV
energy without entropy = -383.44632295 energy(sigma->0) = -383.41945613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2212448E-02 (-0.1144008E-04)
number of electron 183.9999999 magnetization
augmentation part 6.1467018 magnetization
Broyden mixing:
rms(total) = 0.15890E-02 rms(broyden)= 0.15845E-02
rms(prec ) = 0.19897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6085
7.2419 3.4581 2.2709 2.0040 1.4863 1.4863 1.2268 1.2268 0.9331 0.9331
1.0084 1.0084 0.9007 0.9007 0.5762 0.3947 0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.69264240
-Hartree energ DENC = -21606.50711919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28415960
PAW double counting = 18955.99042888 -18811.51488267
entropy T*S EENTRO = 0.04023465
eigenvalues EBANDS = -2155.63540443
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40823517 eV
energy without entropy = -383.44846982 energy(sigma->0) = -383.42164672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2427965E-02 (-0.1026116E-04)
number of electron 183.9999999 magnetization
augmentation part 6.1465367 magnetization
Broyden mixing:
rms(total) = 0.88054E-03 rms(broyden)= 0.88025E-03
rms(prec ) = 0.11305E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6808
7.9355 4.0311 2.3843 2.3843 1.5650 1.5650 1.1839 1.1839 0.9422 0.9422
1.0464 1.0464 0.9493 0.9182 0.9182 0.5762 0.3947 0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.69264240
-Hartree energ DENC = -21606.76228362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28036299
PAW double counting = 18957.62995536 -18813.15472909
entropy T*S EENTRO = 0.04018453
eigenvalues EBANDS = -2155.37850130
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41066313 eV
energy without entropy = -383.45084766 energy(sigma->0) = -383.42405797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1359430E-02 (-0.8186517E-05)
number of electron 183.9999999 magnetization
augmentation part 6.1465137 magnetization
Broyden mixing:
rms(total) = 0.67963E-03 rms(broyden)= 0.67924E-03
rms(prec ) = 0.80743E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7103
8.1895 4.4342 2.5090 2.5090 1.3923 1.3923 1.5254 1.5254 0.9342 0.9342
1.0720 1.0720 1.1371 0.8666 0.8666 0.8773 0.5762 0.3947 0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.69264240
-Hartree energ DENC = -21606.79545480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27682741
PAW double counting = 18957.58918128 -18813.11363664
entropy T*S EENTRO = 0.04012679
eigenvalues EBANDS = -2155.34341460
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41202256 eV
energy without entropy = -383.45214935 energy(sigma->0) = -383.42539816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.4438061E-03 (-0.2012040E-05)
number of electron 183.9999999 magnetization
augmentation part 6.1465751 magnetization
Broyden mixing:
rms(total) = 0.47077E-03 rms(broyden)= 0.47040E-03
rms(prec ) = 0.55252E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7269
8.4553 4.7770 2.5580 2.5580 1.6801 1.6801 1.4397 1.4397 0.9279 0.9279
1.1721 1.0604 1.0604 0.2880 0.3947 0.5762 0.9152 0.9152 0.8557 0.8557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.69264240
-Hartree energ DENC = -21606.77890806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27554050
PAW double counting = 18957.28504171 -18812.80936198
entropy T*S EENTRO = 0.04011303
eigenvalues EBANDS = -2155.35923956
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41246637 eV
energy without entropy = -383.45257939 energy(sigma->0) = -383.42583738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.1998285E-03 (-0.8985867E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1465797 magnetization
Broyden mixing:
rms(total) = 0.36916E-03 rms(broyden)= 0.36876E-03
rms(prec ) = 0.42185E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7464
8.5897 5.1156 2.6451 2.6451 1.6207 1.6207 1.7661 1.4321 1.1798 1.1798
0.9368 0.9368 1.0563 1.0563 0.8920 0.8920 0.9623 0.8877 0.5762 0.3947
0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.69264240
-Hartree energ DENC = -21606.78631325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27560475
PAW double counting = 18957.15443738 -18812.67889658
entropy T*S EENTRO = 0.04011069
eigenvalues EBANDS = -2155.35195718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41266620 eV
energy without entropy = -383.45277688 energy(sigma->0) = -383.42603643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1121990E-03 (-0.4761255E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1465488 magnetization
Broyden mixing:
rms(total) = 0.21552E-03 rms(broyden)= 0.21539E-03
rms(prec ) = 0.25977E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7578
8.6774 5.3912 2.8944 2.5485 1.8219 1.8219 1.5570 1.5570 1.2310 1.2310
0.9298 0.9298 0.2880 0.3947 1.0875 1.0875 0.5762 1.0159 1.0159 0.8629
0.8629 0.8888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.69264240
-Hartree energ DENC = -21606.78464405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27598625
PAW double counting = 18957.07186567 -18812.59646866
entropy T*S EENTRO = 0.04010405
eigenvalues EBANDS = -2155.35396964
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41277839 eV
energy without entropy = -383.45288244 energy(sigma->0) = -383.42614641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.7028152E-04 (-0.4691276E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1464907 magnetization
Broyden mixing:
rms(total) = 0.26519E-03 rms(broyden)= 0.26502E-03
rms(prec ) = 0.28750E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7529
8.7322 5.5810 3.1210 2.5113 1.9426 1.9426 1.4248 1.4248 1.2379 1.2379
1.3068 0.9305 0.9305 0.2880 0.3947 1.0749 1.0749 0.5762 0.9451 0.9451
0.9869 0.8531 0.8531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.69264240
-Hartree energ DENC = -21606.78179536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27620086
PAW double counting = 18957.05463153 -18812.57929535
entropy T*S EENTRO = 0.04009217
eigenvalues EBANDS = -2155.35703052
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41284868 eV
energy without entropy = -383.45294085 energy(sigma->0) = -383.42621273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2929381E-04 (-0.1511922E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1465105 magnetization
Broyden mixing:
rms(total) = 0.17071E-03 rms(broyden)= 0.17051E-03
rms(prec ) = 0.19212E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7717
8.8256 5.7814 3.2266 2.3413 2.3413 1.6120 1.6120 1.6086 1.6086 1.3509
1.3509 0.2880 0.3947 0.9259 0.9259 1.1279 1.1279 0.5762 0.9747 0.9747
0.8754 0.8754 0.8969 0.8969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.69264240
-Hartree energ DENC = -21606.77439601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27586466
PAW double counting = 18956.90515063 -18812.42973787
entropy T*S EENTRO = 0.04008375
eigenvalues EBANDS = -2155.36419113
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41287797 eV
energy without entropy = -383.45296172 energy(sigma->0) = -383.42623922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2588481E-04 (-0.2880070E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1465771 magnetization
Broyden mixing:
rms(total) = 0.23370E-03 rms(broyden)= 0.23353E-03
rms(prec ) = 0.24618E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7550
8.8788 5.8614 3.5344 2.4360 2.1018 2.1018 1.6697 1.6697 1.1638 1.1638
1.1569 1.1569 0.2880 0.3947 0.9327 0.9327 1.1370 1.1370 1.0060 1.0060
0.5762 0.9886 0.8664 0.8664 0.8471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.69264240
-Hartree energ DENC = -21606.76618827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27563841
PAW double counting = 18956.84168288 -18812.36624205
entropy T*S EENTRO = 0.04007777
eigenvalues EBANDS = -2155.37222060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41290385 eV
energy without entropy = -383.45298163 energy(sigma->0) = -383.42626311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1111649E-04 (-0.1051141E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1465456 magnetization
Broyden mixing:
rms(total) = 0.89750E-04 rms(broyden)= 0.89458E-04
rms(prec ) = 0.99593E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7898
8.9595 6.2391 4.0249 2.4972 2.4972 2.1689 1.6509 1.6509 1.2263 1.2263
1.2500 1.2500 0.2880 0.3947 0.9265 0.9265 1.1209 1.1209 0.5762 0.9698
0.9698 1.0215 1.0215 0.8593 0.8593 0.8382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.69264240
-Hartree energ DENC = -21606.77046901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27601283
PAW double counting = 18956.90412901 -18812.42875122
entropy T*S EENTRO = 0.04007739
eigenvalues EBANDS = -2155.36826196
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41291497 eV
energy without entropy = -383.45299236 energy(sigma->0) = -383.42627410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.8735657E-05 (-0.1070007E-06)
number of electron 183.9999999 magnetization
augmentation part 6.1465456 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15271.69264240
-Hartree energ DENC = -21606.76794800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27602742
PAW double counting = 18956.94530036 -18812.46992013
entropy T*S EENTRO = 0.04007492
eigenvalues EBANDS = -2155.37080627
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41292371 eV
energy without entropy = -383.45299863 energy(sigma->0) = -383.42628201
--------------------------------------------------------------------------------------------------------
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 -57.6208 2 -57.5415 3 -57.8955 4 -57.7010 5 -57.5587
6 -58.0384 7 -93.1896 8 -93.4471 9 -93.2961 10 -93.0163
11 -92.9679 12 -93.2259 13 -93.6000 14 -93.3052 15 -93.0409
16 -93.1876 17 -79.4874 18 -79.9295 19 -80.4074 20 -80.1536
21 -79.5540 22 -79.9347 23 -80.5170 24 -80.2952 25 -72.1826
26 -72.3611 27 -72.5076 28 -72.1650 29 -72.6541 30 -72.3952
31 -41.7194 32 -41.6470 33 -43.5372 34 -41.3523 35 -41.2991
36 -41.3823 37 -41.7227 38 -41.7896 39 -41.7113 40 -44.7480
41 -44.5654 42 -40.0517 43 -39.9530 44 -40.0182 45 -40.0161
46 -39.9232 47 -40.0015 48 -43.0697 49 -43.0864 50 -43.2017
51 -43.2165 52 -41.8299 53 -41.7304 54 -43.6338 55 -41.4887
56 -41.4123 57 -41.4693 58 -41.8224 59 -41.8752 60 -41.8094
61 -44.8262 62 -44.7334 63 -40.0742 64 -40.0276 65 -40.1058
66 -40.0715 67 -40.1624 68 -40.1707 69 -43.3513 70 -43.3187
71 -43.1302 72 -43.1455
E-fermi : -5.3554 XC(G=0): -1.0334 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0765 2.00000
2 -24.9180 2.00000
3 -24.5158 2.00000
4 -24.4203 2.00000
5 -24.2623 2.00000
6 -24.2213 2.00000
7 -23.7403 2.00000
8 -23.6979 2.00000
9 -20.8322 2.00000
10 -20.6915 2.00000
11 -20.5621 2.00000
12 -20.5057 2.00000
13 -19.8121 2.00000
14 -19.7405 2.00000
15 -17.3578 2.00000
16 -17.2669 2.00000
17 -16.8858 2.00000
18 -16.7315 2.00000
19 -16.4376 2.00000
20 -16.3310 2.00000
21 -13.7419 2.00000
22 -13.7324 2.00000
23 -13.4652 2.00000
24 -13.3085 2.00000
25 -13.0309 2.00000
26 -12.9791 2.00000
27 -12.5471 2.00000
28 -12.4102 2.00000
29 -12.3844 2.00000
30 -12.3356 2.00000
31 -11.8186 2.00000
32 -11.7684 2.00000
33 -11.7362 2.00000
34 -11.6162 2.00000
35 -11.5379 2.00000
36 -11.4773 2.00000
37 -10.7333 2.00000
38 -10.6492 2.00000
39 -10.3329 2.00000
40 -10.2954 2.00000
41 -10.0843 2.00000
42 -10.0168 2.00000
43 -9.8964 2.00000
44 -9.8460 2.00000
45 -9.8147 2.00000
46 -9.8127 2.00000
47 -9.7322 2.00000
48 -9.6631 2.00000
49 -9.5325 2.00000
50 -9.5048 2.00000
51 -9.4047 2.00000
52 -9.3675 2.00000
53 -9.2482 2.00000
54 -9.1921 2.00000
55 -9.1596 2.00000
56 -9.1234 2.00000
57 -8.8524 2.00000
58 -8.8200 2.00000
59 -8.7657 2.00000
60 -8.6879 2.00000
61 -8.6432 2.00000
62 -8.4842 2.00000
63 -8.3329 2.00000
64 -8.2654 2.00000
65 -8.2284 2.00000
66 -8.1576 2.00000
67 -8.0528 2.00000
68 -8.0163 2.00000
69 -7.8617 2.00000
70 -7.7858 2.00000
71 -7.7415 2.00000
72 -7.5720 2.00000
73 -7.4889 2.00000
74 -7.4104 2.00000
75 -7.3431 2.00000
76 -7.2641 2.00000
77 -7.2182 2.00000
78 -7.1592 2.00000
79 -7.0805 2.00000
80 -7.0306 2.00000
81 -6.8802 2.00000
82 -6.8391 2.00000
83 -6.7397 2.00000
84 -6.6119 2.00000
85 -6.2777 2.00000
86 -6.2693 2.00000
87 -6.0473 2.00001
88 -6.0084 2.00004
89 -5.8247 2.00448
90 -5.5824 2.06809
91 -5.5411 2.03198
92 -5.4888 1.89540
93 -0.9542 -0.00000
94 -0.7108 -0.00000
95 -0.5737 -0.00000
96 -0.4739 -0.00000
97 -0.2997 -0.00000
98 -0.2753 -0.00000
99 -0.1136 -0.00000
100 -0.0317 0.00000
101 0.0375 0.00000
102 0.1825 0.00000
103 0.2090 0.00000
104 0.2377 0.00000
105 0.2878 0.00000
106 0.3457 0.00000
107 0.4080 0.00000
108 0.4252 0.00000
109 0.4814 0.00000
110 0.5033 0.00000
111 0.5315 0.00000
112 0.5716 0.00000
113 0.6176 0.00000
114 0.6671 0.00000
115 0.7078 0.00000
116 0.7194 0.00000
117 0.7443 0.00000
118 0.7753 0.00000
119 0.8207 0.00000
120 0.8452 0.00000
121 0.8586 0.00000
122 0.8843 0.00000
123 0.9121 0.00000
124 0.9276 0.00000
125 0.9890 0.00000
126 1.0229 0.00000
127 1.0583 0.00000
128 1.0698 0.00000
129 1.0897 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.182 13.540 0.000 -0.003 -0.001 -0.001 0.011 0.004
13.540 18.003 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.318 -0.002 0.003 8.449 0.004 -0.005
-0.003 -0.004 -0.002 -4.314 -0.001 0.004 8.442 0.002
-0.001 -0.002 0.003 -0.001 -4.314 -0.005 0.002 8.442
-0.001 -0.001 8.449 0.004 -0.005 -18.669 -0.008 0.010
0.011 0.014 0.004 8.442 0.002 -0.008 -18.655 -0.004
0.004 0.006 -0.005 0.002 8.442 0.010 -0.004 -18.656
total augmentation occupancy for first ion, spin component: 1
7.253 -3.072 0.019 -0.195 -0.114 0.003 -0.030 -0.018
-3.072 1.328 -0.014 0.157 0.084 -0.001 0.017 0.010
0.019 -0.014 1.591 -0.005 0.003 0.137 0.005 -0.006
-0.195 0.157 -0.005 1.598 -0.006 0.005 0.128 0.002
-0.114 0.084 0.003 -0.006 1.593 -0.006 0.002 0.128
0.003 -0.001 0.137 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 3068.50368 5677.22163 6525.95499 1123.12353 1080.44529 -954.72582
Hartree 5133.48804 7706.24888 8767.00900 898.84524 916.95189 -911.21181
E(xc) -724.15864 -723.66642 -724.22096 0.66351 0.40594 0.02000
Local -10182.02426-15346.71800-17297.76658 -1979.52758 -1983.88373 1878.52000
n-local -63.33254 -63.58095 -66.14336 0.48010 0.45505 1.04321
augment 9.98720 9.33455 11.86841 -2.15427 -0.59652 -0.51547
Kinetic 2734.25180 2718.51805 2758.84520 -42.82153 -13.76228 -12.93350
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.5219762 -9.8795112 -11.6905562 -1.3910158 0.0156320 0.1966094
in kB -1.8731191 -1.7587477 -2.0811494 -0.2476282 0.0027828 0.0350003
external PRESSURE = -1.9043387 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.948E+02 -.169E+02 0.116E+03 -.935E+02 0.167E+02 -.112E+03 -.139E+01 0.244E+00 -.343E+01 0.105E-03 -.729E-05 0.199E-04
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0.705E+02 0.556E+02 -.706E+02 -.676E+02 -.558E+02 0.699E+02 -.288E+01 0.143E+00 0.735E+00 0.617E-04 0.467E-04 0.422E-04
0.115E+03 0.936E+02 0.757E+02 -.112E+03 -.934E+02 -.749E+02 -.293E+01 -.217E+00 -.828E+00 0.620E-04 0.934E-04 0.837E-04
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0.116E+03 -.187E+03 -.279E+03 -.141E+03 0.185E+03 0.308E+03 0.250E+02 0.150E+01 -.287E+02 0.205E-03 -.478E-04 0.561E-04
0.150E+03 -.241E+01 0.468E+02 -.148E+03 -.767E+01 -.578E+02 -.110E+01 0.101E+02 0.110E+02 0.441E-03 -.821E-04 -.201E-03
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0.132E+03 0.639E+02 -.546E+02 -.132E+03 -.654E+02 0.552E+02 -.249E+00 0.155E+01 -.630E+00 0.421E-03 -.127E-03 -.306E-03
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0.212E+02 0.432E+02 0.689E+02 -.213E+02 -.470E+02 -.725E+02 0.833E-01 0.384E+01 0.359E+01 0.282E-04 -.135E-05 -.617E-05
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0.401E+02 0.566E+02 -.514E+01 -.421E+02 -.588E+02 0.577E+01 0.205E+01 0.225E+01 -.630E+00 0.425E-04 0.838E-05 -.400E-04
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0.840E+02 0.111E+01 0.623E+02 -.901E+02 0.313E+00 -.659E+02 0.602E+01 -.143E+01 0.363E+01 0.113E-03 -.247E-04 0.462E-04
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0.180E+02 -.344E+02 0.683E+02 -.208E+02 0.375E+02 -.715E+02 0.273E+01 -.306E+01 0.326E+01 0.602E-07 0.331E-04 0.108E-04
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0.348E+02 -.129E+02 0.319E+02 -.375E+02 0.161E+02 -.354E+02 0.275E+01 -.322E+01 0.346E+01 0.316E-04 -.220E-05 0.224E-04
0.107E+02 -.863E+01 -.751E+02 -.110E+02 0.108E+02 0.800E+02 0.266E+00 -.225E+01 -.487E+01 0.820E-05 -.119E-04 -.141E-04
0.431E+02 0.638E+02 -.208E+02 -.456E+02 -.685E+02 0.210E+02 0.254E+01 0.472E+01 -.243E+00 0.218E-04 0.291E-04 0.236E-04
0.368E+02 0.768E+02 0.163E+02 -.382E+02 -.820E+02 -.166E+02 0.141E+01 0.518E+01 0.332E+00 -.448E-05 -.659E-04 0.156E-04
0.357E+02 -.683E+01 0.685E+02 -.372E+02 0.916E+01 -.731E+02 0.143E+01 -.233E+01 0.459E+01 -.162E-04 0.735E-04 -.700E-04
0.573E+02 0.460E+01 -.230E+02 -.603E+02 -.239E+01 0.269E+02 0.304E+01 -.221E+01 -.387E+01 -.408E-04 0.605E-04 0.864E-04
-.228E+02 0.127E+03 -.134E+02 0.236E+02 -.135E+03 0.133E+02 -.840E+00 0.825E+01 0.995E-01 0.624E-05 -.107E-03 0.238E-04
0.158E+02 0.308E+02 0.111E+03 -.189E+02 -.316E+02 -.119E+03 0.319E+01 0.838E+00 0.763E+01 0.263E-04 0.173E-04 0.675E-04
-.576E+02 0.211E+02 -.400E+02 0.590E+02 -.224E+02 0.425E+02 -.137E+01 0.125E+01 -.249E+01 -.401E-04 0.637E-05 -.285E-04
-.702E+02 0.170E+01 0.335E+02 0.721E+02 -.172E+01 -.359E+02 -.197E+01 0.168E-01 0.237E+01 -.525E-04 0.319E-04 -.152E-04
0.112E+02 -.520E+02 -.264E+02 -.129E+02 0.545E+02 0.267E+02 0.169E+01 -.254E+01 -.263E+00 -.258E-04 -.160E-04 -.567E-04
0.831E+00 0.136E+02 -.522E+02 -.186E+01 -.158E+02 0.541E+02 0.104E+01 0.219E+01 -.194E+01 -.281E-04 -.938E-05 -.384E-04
0.250E+02 -.360E+02 0.154E+01 -.280E+02 0.360E+02 -.131E+01 0.298E+01 0.410E-02 -.232E+00 0.243E-04 0.530E-06 -.265E-04
-.230E+02 -.650E+02 0.792E+00 0.240E+02 0.678E+02 -.259E+00 -.103E+01 -.286E+01 -.534E+00 -.247E-04 -.410E-04 -.371E-04
0.188E+02 0.319E+02 0.666E+02 -.223E+02 -.372E+02 -.698E+02 0.354E+01 0.532E+01 0.327E+01 -.126E-04 0.137E-04 -.832E-05
-.895E+02 -.255E+02 0.535E+02 0.961E+02 0.261E+02 -.562E+02 -.663E+01 -.621E+00 0.263E+01 -.301E-04 0.423E-05 -.309E-05
-.788E+02 0.417E+02 -.377E+02 0.833E+02 -.470E+02 0.397E+02 -.451E+01 0.526E+01 -.197E+01 -.662E-04 0.676E-05 -.547E-04
-.676E+02 -.729E+02 0.139E+02 0.713E+02 0.786E+02 -.168E+02 -.358E+01 -.558E+01 0.282E+01 -.684E-04 -.500E-04 -.392E-04
-----------------------------------------------------------------------------------------------
-.419E+02 0.219E+02 0.926E+02 -.156E-12 -.256E-12 0.320E-13 0.418E+02 -.220E+02 -.926E+02 0.181E-02 0.406E-03 -.225E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.75324 10.71468 6.34472 -0.001783 0.033945 -0.014406
11.13591 8.52968 8.54138 0.002837 0.005739 -0.006035
13.86379 10.44768 6.17877 0.008732 0.016053 0.001716
17.50518 6.94204 4.63258 0.019668 0.005653 0.021025
15.60833 7.73449 6.95092 0.036448 -0.037684 -0.031489
15.19552 4.94980 4.00937 0.004395 0.002536 -0.000983
10.18597 10.04923 8.01143 -0.016400 0.001086 -0.019969
12.39589 11.58534 6.27325 -0.061031 0.035632 0.007107
7.03005 9.72064 8.34973 -0.034483 0.002784 0.010291
5.35977 8.06126 10.20089 0.000531 -0.000708 -0.005768
6.90726 6.74690 7.86228 -0.003405 -0.000846 -0.001028
17.37852 7.59630 6.39618 0.037168 -0.045702 0.014043
17.02255 5.16226 4.36273 0.007165 0.001128 0.000276
19.34789 10.01066 6.89398 -0.038981 -0.034669 -0.003467
19.07942 12.18783 8.95456 0.036353 0.010317 0.033267
18.16463 12.70651 6.11501 -0.019173 -0.004342 0.030692
10.28548 11.25339 9.14036 0.003631 0.003447 0.010074
8.59905 9.60614 7.89152 0.056665 0.003546 -0.005403
12.45452 12.45214 7.71257 -0.026354 0.049381 -0.042564
12.40636 12.60057 4.95350 -0.014966 0.048847 0.035540
18.25268 6.62282 7.41020 0.061697 -0.010290 -0.054886
18.03485 9.11057 6.46376 0.029649 -0.010014 0.034020
17.47563 4.38873 5.77845 -0.006608 0.000630 -0.005751
17.91482 4.42553 3.16407 0.007473 -0.004646 0.002937
6.43969 8.14724 8.82199 0.000424 0.002273 -0.002356
6.94414 6.99177 6.15749 0.000427 -0.002435 0.002986
3.93353 9.02657 10.09363 0.002811 -0.001173 0.005270
18.88061 11.63210 7.29842 -0.001668 -0.001718 -0.009305
18.49959 12.31632 4.47193 0.040425 -0.047098 -0.080726
20.66344 12.58611 9.50411 -0.108255 -0.015289 -0.000699
10.74695 9.90446 5.59478 0.007151 0.027413 0.005657
9.99892 11.45089 6.01366 -0.039116 -0.017800 -0.000058
10.99784 11.89750 8.94337 -0.004426 0.000308 0.002356
11.03581 7.70941 7.81439 -0.000104 -0.001251 -0.000740
10.75603 8.16855 9.50911 -0.000554 0.001915 -0.000043
12.20728 8.74938 8.66549 0.000189 -0.003073 -0.001094
14.83218 10.97593 6.17704 -0.069243 0.014141 -0.007920
13.81603 9.81934 5.27369 -0.012203 0.058321 0.042839
13.86184 9.78061 7.05241 -0.013182 0.051372 -0.040032
13.21976 13.02991 7.86284 -0.013024 0.013802 0.014237
13.27020 12.75099 4.53709 -0.037936 0.034795 -0.015313
6.85701 10.63497 9.51938 0.003212 -0.002122 -0.005407
6.26502 10.25321 7.18392 0.005042 -0.002256 0.000496
4.97404 6.62691 10.32337 0.003666 0.002084 0.004910
6.05157 8.54927 11.42847 0.003643 0.003862 0.000078
8.28538 6.31378 8.23568 -0.001106 -0.000721 -0.001761
5.91334 5.67916 8.16769 -0.001860 -0.002093 0.000659
7.73657 7.47441 5.73996 -0.001899 -0.001394 0.000067
6.08979 7.20864 5.64905 -0.003602 0.001005 -0.001212
3.92860 9.97914 10.44822 0.001773 0.002286 -0.000393
3.25434 8.90791 9.34624 -0.000443 -0.002158 -0.001371
16.91953 7.58014 3.94728 0.011828 -0.002139 0.037630
18.56361 7.04603 4.33496 0.007273 -0.010455 -0.019756
18.17683 5.68145 7.14919 0.045941 -0.033159 0.022957
15.06138 8.37477 6.25026 -0.011537 -0.082467 0.013449
15.55346 8.19899 7.94763 -0.006818 -0.045200 -0.012629
15.09639 6.76197 6.99126 0.072290 -0.049566 0.038658
14.91744 3.88711 3.94100 0.002660 -0.004325 -0.000785
14.91586 5.43227 3.05920 -0.005349 -0.001144 0.000610
14.58406 5.40625 4.80239 0.001913 -0.001731 0.000005
17.56370 3.42266 5.74364 0.004124 -0.004339 -0.002151
17.51747 4.34184 2.28435 -0.005160 -0.003157 -0.013933
20.00908 9.43648 8.10348 -0.001378 0.002513 -0.001526
20.29842 10.00388 5.74391 0.000674 -0.001745 -0.007714
18.25216 13.42798 9.05062 0.000704 0.004865 -0.005098
18.58697 11.12586 9.87685 0.005384 0.002024 -0.004287
16.67139 12.69213 6.22702 0.001742 0.002314 0.001201
18.67431 14.08337 6.38182 0.001364 0.001967 -0.001961
18.00495 11.55196 4.01616 0.012027 0.033530 0.015065
19.44730 12.39279 4.10532 -0.054008 -0.007582 0.023404
21.30247 11.84032 9.76621 0.034184 -0.029109 0.011518
21.17137 13.36457 9.09311 0.032770 0.044089 -0.015022
-----------------------------------------------------------------------------------
total drift: -0.014395 -0.035869 0.043843
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4129237066 eV
energy without entropy= -383.4529986299 energy(sigma->0) = -383.42628201
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.493 0.013 2.177
2 0.672 1.504 0.017 2.194
3 0.673 1.509 0.017 2.199
4 0.672 1.491 0.013 2.176
5 0.673 1.512 0.017 2.203
6 0.672 1.504 0.017 2.193
7 0.666 0.959 0.334 1.959
8 0.673 0.964 0.319 1.956
9 0.674 0.965 0.273 1.913
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.895
12 0.668 0.961 0.335 1.964
13 0.672 0.958 0.318 1.949
14 0.674 0.966 0.272 1.911
15 0.678 0.981 0.237 1.896
16 0.679 0.979 0.239 1.897
17 1.244 2.948 0.010 4.203
18 1.233 2.980 0.004 4.217
19 1.243 2.948 0.010 4.201
20 1.246 2.941 0.011 4.198
21 1.245 2.946 0.011 4.202
22 1.235 2.972 0.005 4.212
23 1.242 2.951 0.010 4.203
24 1.245 2.945 0.010 4.200
25 0.976 2.189 0.006 3.171
26 0.963 2.236 0.014 3.213
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.962 2.236 0.014 3.212
30 0.964 2.237 0.014 3.214
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.160 0.002 0.000 0.163
38 0.161 0.002 0.000 0.164
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 0.159 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 0.163 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 0.152
69 0.160 0.004 0.000 0.165
70 0.160 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.78 3.04 91.93
total amount of memory used by VASP MPI-rank0 1508474. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7996. 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): 293.336
User time (sec): 288.645
System time (sec): 4.691
Elapsed time (sec): 293.377
Maximum memory used (kb): 2880724.
Average memory used (kb): N/A
Minor page faults: 242458
Major page faults: 0
Voluntary context switches: 3326