iterations/neb0_image03_iter55_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
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 09:35:05
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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
NPAR = 3
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 0.208 0.528 0.314- 31 1.10 32 1.11 8 1.86 7 1.89
2 0.259 0.397 0.267- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.130 0.457 0.215- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.654 0.639 0.498- 53 1.10 52 1.10 13 1.87 12 1.87
5 0.558 0.580 0.506- 55 1.10 56 1.10 57 1.11 12 1.86
6 0.603 0.775 0.497- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 18 1.64 17 1.65 2 1.87 1 1.89
8 0.162 0.536 0.233- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.354 0.541 0.349- 42 1.48 43 1.50 18 1.66 25 1.74
10 0.441 0.475 0.347- 44 1.49 45 1.50 27 1.73 25 1.74
11 0.368 0.424 0.473- 46 1.50 47 1.50 26 1.72 25 1.75
12 0.614 0.575 0.452- 21 1.65 22 1.66 5 1.86 4 1.87
13 0.651 0.725 0.453- 24 1.66 23 1.68 4 1.87 6 1.87
14 0.643 0.421 0.447- 63 1.47 64 1.50 22 1.65 28 1.73
15 0.578 0.320 0.375- 66 1.47 65 1.49 30 1.71 28 1.82
16 0.572 0.364 0.569- 68 1.48 67 1.50 28 1.71 29 1.77
17 0.274 0.520 0.173- 33 0.99 7 1.65
18 0.302 0.512 0.342- 7 1.64 9 1.66
19 0.186 0.563 0.139- 40 0.97 8 1.67
20 0.126 0.597 0.262- 41 0.97 8 1.67
21 0.608 0.583 0.343- 54 0.97 12 1.65
22 0.634 0.500 0.475- 14 1.65 12 1.66
23 0.648 0.713 0.342- 61 0.97 13 1.68
24 0.698 0.767 0.469- 62 0.97 13 1.66
25 0.388 0.477 0.391- 10 1.74 9 1.74 11 1.75
26 0.338 0.460 0.559- 49 1.01 48 1.02 11 1.72
27 0.461 0.556 0.349- 51 1.01 50 1.02 10 1.73
28 0.598 0.370 0.468- 16 1.71 14 1.73 15 1.82
29 0.608 0.385 0.657- 69 1.04 70 1.05 16 1.77
30 0.612 0.257 0.338- 72 1.01 71 1.02 15 1.71
31 0.197 0.500 0.372- 1 1.10
32 0.216 0.579 0.337- 1 1.11
33 0.249 0.544 0.143- 17 0.99
34 0.254 0.374 0.332- 2 1.10
35 0.291 0.378 0.240- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.464 0.165- 3 1.10
38 0.114 0.440 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.098 0.584 0.287- 20 0.97
42 0.370 0.562 0.260- 9 1.48
43 0.352 0.599 0.411- 9 1.50
44 0.466 0.424 0.399- 10 1.49
45 0.443 0.455 0.250- 10 1.50
46 0.336 0.374 0.432- 11 1.50
47 0.407 0.389 0.512- 11 1.50
48 0.307 0.477 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.01
50 0.487 0.569 0.308- 27 1.02
51 0.465 0.579 0.408- 27 1.01
52 0.649 0.640 0.571- 4 1.10
53 0.688 0.621 0.486- 4 1.10
54 0.622 0.624 0.319- 21 0.97
55 0.558 0.572 0.578- 5 1.10
56 0.538 0.540 0.475- 5 1.10
57 0.542 0.628 0.491- 5 1.11
58 0.602 0.826 0.468- 6 1.10
59 0.605 0.781 0.570- 6 1.10
60 0.570 0.751 0.483- 6 1.10
61 0.654 0.751 0.304- 23 0.97
62 0.698 0.802 0.514- 24 0.97
63 0.655 0.416 0.351- 14 1.47
64 0.683 0.401 0.503- 14 1.50
65 0.536 0.289 0.410- 15 1.49
66 0.570 0.363 0.298- 15 1.47
67 0.535 0.414 0.580- 16 1.50
68 0.556 0.295 0.584- 16 1.48
69 0.614 0.435 0.674- 29 1.04
70 0.636 0.355 0.673- 29 1.05
71 0.637 0.268 0.293- 30 1.02
72 0.621 0.219 0.377- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.208221530 0.528129060 0.313753750
0.259468640 0.397299360 0.266508660
0.129528150 0.457208380 0.215279470
0.653708040 0.638522490 0.498186700
0.558085500 0.579719570 0.505524200
0.602586850 0.775169210 0.497471930
0.262144730 0.490507890 0.272336820
0.161587270 0.536479660 0.233115660
0.353541910 0.540510680 0.348988060
0.441306410 0.474860490 0.346562990
0.367630140 0.423583990 0.472847480
0.613996440 0.575083530 0.452249560
0.650596550 0.725310910 0.453065070
0.643357780 0.421297040 0.446629910
0.578049420 0.319698340 0.374968410
0.572162640 0.364456090 0.568680430
0.273823390 0.520485840 0.172587300
0.301849800 0.511691700 0.341751540
0.185807430 0.562843430 0.138878570
0.126498990 0.597488560 0.262189010
0.608477590 0.583436580 0.343132710
0.634340120 0.499937590 0.475481950
0.647625110 0.713226040 0.342401590
0.697802960 0.767224000 0.469197390
0.387795060 0.477484330 0.390717050
0.338283660 0.460300660 0.558625870
0.461312720 0.555915030 0.348524790
0.598131270 0.370301930 0.467689990
0.608372200 0.384966990 0.657351070
0.612044680 0.256838380 0.337934150
0.196586370 0.500050250 0.372462480
0.216269940 0.579102880 0.337230830
0.248955550 0.544003200 0.143097650
0.254073630 0.373794240 0.332034810
0.291137310 0.377874740 0.239724090
0.232717030 0.380908810 0.221398890
0.103222470 0.464051290 0.165166400
0.113727380 0.440067190 0.277474790
0.151513700 0.416782040 0.191959700
0.166946410 0.586039720 0.096292780
0.097815610 0.584459010 0.286837500
0.370075590 0.561549430 0.260261680
0.351925950 0.599335170 0.411098750
0.466397280 0.424083680 0.399266780
0.443393790 0.455271630 0.250064740
0.336325320 0.373820490 0.432469220
0.407303010 0.388614560 0.511972300
0.306620070 0.476920480 0.546610030
0.353744370 0.491804350 0.601709340
0.487216260 0.568656300 0.307761320
0.465047660 0.578708300 0.408375750
0.649134500 0.639821770 0.571185960
0.687971020 0.620941820 0.485735530
0.622135250 0.623615140 0.319183430
0.557947260 0.572374060 0.577958470
0.537733570 0.540165560 0.474826020
0.541976520 0.628439770 0.490879430
0.601524370 0.825586640 0.468332510
0.604719340 0.780814600 0.570408750
0.570383420 0.751044290 0.483048500
0.654035390 0.750947950 0.304181360
0.697848170 0.802102070 0.514465840
0.654501110 0.416420100 0.351251280
0.682640100 0.401081080 0.502818580
0.536218730 0.289140330 0.410409280
0.569846260 0.363406520 0.297974000
0.535070310 0.413699310 0.579932400
0.556492700 0.295360970 0.584078420
0.614167650 0.434587480 0.673867820
0.635999680 0.354768890 0.672627910
0.636731120 0.268388970 0.293282690
0.621449870 0.218719790 0.377458000
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)
0.20822153 0.52812906 0.31375375
0.25946864 0.39729936 0.26650866
0.12952815 0.45720838 0.21527947
0.65370804 0.63852249 0.49818670
0.55808550 0.57971957 0.50552420
0.60258685 0.77516921 0.49747193
0.26214473 0.49050789 0.27233682
0.16158727 0.53647966 0.23311566
0.35354191 0.54051068 0.34898806
0.44130641 0.47486049 0.34656299
0.36763014 0.42358399 0.47284748
0.61399644 0.57508353 0.45224956
0.65059655 0.72531091 0.45306507
0.64335778 0.42129704 0.44662991
0.57804942 0.31969834 0.37496841
0.57216264 0.36445609 0.56868043
0.27382339 0.52048584 0.17258730
0.30184980 0.51169170 0.34175154
0.18580743 0.56284343 0.13887857
0.12649899 0.59748856 0.26218901
0.60847759 0.58343658 0.34313271
0.63434012 0.49993759 0.47548195
0.64762511 0.71322604 0.34240159
0.69780296 0.76722400 0.46919739
0.38779506 0.47748433 0.39071705
0.33828366 0.46030066 0.55862587
0.46131272 0.55591503 0.34852479
0.59813127 0.37030193 0.46768999
0.60837220 0.38496699 0.65735107
0.61204468 0.25683838 0.33793415
0.19658637 0.50005025 0.37246248
0.21626994 0.57910288 0.33723083
0.24895555 0.54400320 0.14309765
0.25407363 0.37379424 0.33203481
0.29113731 0.37787474 0.23972409
0.23271703 0.38090881 0.22139889
0.10322247 0.46405129 0.16516640
0.11372738 0.44006719 0.27747479
0.15151370 0.41678204 0.19195970
0.16694641 0.58603972 0.09629278
0.09781561 0.58445901 0.28683750
0.37007559 0.56154943 0.26026168
0.35192595 0.59933517 0.41109875
0.46639728 0.42408368 0.39926678
0.44339379 0.45527163 0.25006474
0.33632532 0.37382049 0.43246922
0.40730301 0.38861456 0.51197230
0.30662007 0.47692048 0.54661003
0.35374437 0.49180435 0.60170934
0.48721626 0.56865630 0.30776132
0.46504766 0.57870830 0.40837575
0.64913450 0.63982177 0.57118596
0.68797102 0.62094182 0.48573553
0.62213525 0.62361514 0.31918343
0.55794726 0.57237406 0.57795847
0.53773357 0.54016556 0.47482602
0.54197652 0.62843977 0.49087943
0.60152437 0.82558664 0.46833251
0.60471934 0.78081460 0.57040875
0.57038342 0.75104429 0.48304850
0.65403539 0.75094795 0.30418136
0.69784817 0.80210207 0.51446584
0.65450111 0.41642010 0.35125128
0.68264010 0.40108108 0.50281858
0.53621873 0.28914033 0.41040928
0.56984626 0.36340652 0.29797400
0.53507031 0.41369931 0.57993240
0.55649270 0.29536097 0.58407842
0.61416765 0.43458748 0.67386782
0.63599968 0.35476889 0.67262791
0.63673112 0.26838897 0.29328269
0.62144987 0.21871979 0.37745800
position of ions in cartesian coordinates (Angst):
6.24664590 10.56258120 4.70630625
7.78405920 7.94598720 3.99762990
3.88584450 9.14416760 3.22919205
19.61124120 12.77044980 7.47280050
16.74256500 11.59439140 7.58286300
18.07760550 15.50338420 7.46207895
7.86434190 9.81015780 4.08505230
4.84761810 10.72959320 3.49673490
10.60625730 10.81021360 5.23482090
13.23919230 9.49720980 5.19844485
11.02890420 8.47167980 7.09271220
18.41989320 11.50167060 6.78374340
19.51789650 14.50621820 6.79597605
19.30073340 8.42594080 6.69944865
17.34148260 6.39396680 5.62452615
17.16487920 7.28912180 8.53020645
8.21470170 10.40971680 2.58880950
9.05549400 10.23383400 5.12627310
5.57422290 11.25686860 2.08317855
3.79496970 11.94977120 3.93283515
18.25432770 11.66873160 5.14699065
19.03020360 9.99875180 7.13222925
19.42875330 14.26452080 5.13602385
20.93408880 15.34448000 7.03796085
11.63385180 9.54968660 5.86075575
10.14850980 9.20601320 8.37938805
13.83938160 11.11830060 5.22787185
17.94393810 7.40603860 7.01534985
18.25116600 7.69933980 9.86026605
18.36134040 5.13676760 5.06901225
5.89759110 10.00100500 5.58693720
6.48809820 11.58205760 5.05846245
7.46866650 10.88006400 2.14646475
7.62220890 7.47588480 4.98052215
8.73411930 7.55749480 3.59586135
6.98151090 7.61817620 3.32098335
3.09667410 9.28102580 2.47749600
3.41182140 8.80134380 4.16212185
4.54541100 8.33564080 2.87939550
5.00839230 11.72079440 1.44439170
2.93446830 11.68918020 4.30256250
11.10226770 11.23098860 3.90392520
10.55777850 11.98670340 6.16648125
13.99191840 8.48167360 5.98900170
13.30181370 9.10543260 3.75097110
10.08975960 7.47640980 6.48703830
12.21909030 7.77229120 7.67958450
9.19860210 9.53840960 8.19915045
10.61233110 9.83608700 9.02564010
14.61648780 11.37312600 4.61641980
13.95142980 11.57416600 6.12563625
19.47403500 12.79643540 8.56778940
20.63913060 12.41883640 7.28603295
18.66405750 12.47230280 4.78775145
16.73841780 11.44748120 8.66937705
16.13200710 10.80331120 7.12239030
16.25929560 12.56879540 7.36319145
18.04573110 16.51173280 7.02498765
18.14158020 15.61629200 8.55613125
17.11150260 15.02088580 7.24572750
19.62106170 15.01895900 4.56272040
20.93544510 16.04204140 7.71698760
19.63503330 8.32840200 5.26876920
20.47920300 8.02162160 7.54227870
16.08656190 5.78280660 6.15613920
17.09538780 7.26813040 4.46961000
16.05210930 8.27398620 8.69898600
16.69478100 5.90721940 8.76117630
18.42502950 8.69174960 10.10801730
19.07999040 7.09537780 10.08941865
19.10193360 5.36777940 4.39924035
18.64349610 4.37439580 5.66187000
--------------------------------------------------------------------------------------------------------
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 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. 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 2379
Maximum index for augmentation-charges 1422 (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 : 330
total energy-change (2. order) : 0.1447085E+04 (-0.4419258E+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 = 14165.19908827
-Hartree energ DENC = -19685.09784782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72813229
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00470236
eigenvalues EBANDS = -1102.58948433
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.08513824 eV
energy without entropy = 1447.08984060 energy(sigma->0) = 1447.08670569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1220183E+04 (-0.1143718E+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 = 14165.19908827
-Hartree energ DENC = -19685.09784782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72813229
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05301673
eigenvalues EBANDS = -2322.83059009
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 226.90175157 eV
energy without entropy = 226.84873484 energy(sigma->0) = 226.88407933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5890340E+03 (-0.5858955E+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 = 14165.19908827
-Hartree energ DENC = -19685.09784782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72813229
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04951698
eigenvalues EBANDS = -2911.86110532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.13226340 eV
energy without entropy = -362.18178039 energy(sigma->0) = -362.14876907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7102669E+02 (-0.7075368E+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 = 14165.19908827
-Hartree energ DENC = -19685.09784782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72813229
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04021051
eigenvalues EBANDS = -2982.87848426
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.15894882 eV
energy without entropy = -433.19915933 energy(sigma->0) = -433.17235233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1603745E+01 (-0.1600983E+01)
number of electron 183.9999880 magnetization
augmentation part 8.2748262 magnetization
Broyden mixing:
rms(total) = 0.42595E+01 rms(broyden)= 0.42570E+01
rms(prec ) = 0.44196E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14165.19908827
-Hartree energ DENC = -19685.09784782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.72813229
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04035945
eigenvalues EBANDS = -2984.48237789
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.76269351 eV
energy without entropy = -434.80305296 energy(sigma->0) = -434.77614666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4586379E+02 (-0.1477370E+02)
number of electron 183.9999905 magnetization
augmentation part 6.3802436 magnetization
Broyden mixing:
rms(total) = 0.20823E+01 rms(broyden)= 0.20815E+01
rms(prec ) = 0.21203E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
1.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14165.19908827
-Hartree energ DENC = -20113.64696998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.01208334
PAW double counting = 10123.99905542 -9978.50084027
entropy T*S EENTRO = 0.01428167
eigenvalues EBANDS = -2530.21730795
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.89890391 eV
energy without entropy = -388.91318558 energy(sigma->0) = -388.90366447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3486839E+01 (-0.1264155E+01)
number of electron 183.9999909 magnetization
augmentation part 6.0898966 magnetization
Broyden mixing:
rms(total) = 0.10367E+01 rms(broyden)= 0.10365E+01
rms(prec ) = 0.10616E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
1.2886 1.2886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14165.19908827
-Hartree energ DENC = -20255.41608277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.18982759
PAW double counting = 15027.71305650 -14882.92663726
entropy T*S EENTRO = 0.02239906
eigenvalues EBANDS = -2392.43542222
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.41206525 eV
energy without entropy = -385.43446430 energy(sigma->0) = -385.41953160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1471522E+01 (-0.1737344E+00)
number of electron 183.9999907 magnetization
augmentation part 6.1843084 magnetization
Broyden mixing:
rms(total) = 0.41944E+00 rms(broyden)= 0.41940E+00
rms(prec ) = 0.43858E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
2.3259 1.0827 1.0827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14165.19908827
-Hartree energ DENC = -20329.01615622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.18332838
PAW double counting = 17238.44486094 -17093.86988987
entropy T*S EENTRO = 0.04602000
eigenvalues EBANDS = -2321.16949992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.94054282 eV
energy without entropy = -383.98656282 energy(sigma->0) = -383.95588282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5525237E+00 (-0.7037915E-01)
number of electron 183.9999908 magnetization
augmentation part 6.1561122 magnetization
Broyden mixing:
rms(total) = 0.13811E+00 rms(broyden)= 0.13787E+00
rms(prec ) = 0.15723E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2825
2.3207 1.0723 1.0723 0.6648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14165.19908827
-Hartree energ DENC = -20416.19144166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53916661
PAW double counting = 18968.58340931 -18824.32171721
entropy T*S EENTRO = 0.04348166
eigenvalues EBANDS = -2237.48171174
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38801915 eV
energy without entropy = -383.43150081 energy(sigma->0) = -383.40251304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5624546E-01 (-0.3508840E-01)
number of electron 183.9999907 magnetization
augmentation part 6.1469913 magnetization
Broyden mixing:
rms(total) = 0.82896E-01 rms(broyden)= 0.82662E-01
rms(prec ) = 0.10088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2541
2.2585 1.4415 1.0491 1.0491 0.4720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14165.19908827
-Hartree energ DENC = -20427.55660715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.80246191
PAW double counting = 18983.50185598 -18839.21055859
entropy T*S EENTRO = 0.04831327
eigenvalues EBANDS = -2226.35803298
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33177369 eV
energy without entropy = -383.38008696 energy(sigma->0) = -383.34787811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3036454E-01 (-0.5291520E-02)
number of electron 183.9999909 magnetization
augmentation part 6.1427208 magnetization
Broyden mixing:
rms(total) = 0.97892E-01 rms(broyden)= 0.97707E-01
rms(prec ) = 0.11457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1212
2.2453 1.5321 1.0516 1.0516 0.4234 0.4234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14165.19908827
-Hartree energ DENC = -20445.20596144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.12096239
PAW double counting = 18980.74098148 -18836.38319905
entropy T*S EENTRO = 0.05418865
eigenvalues EBANDS = -2209.06917505
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30140915 eV
energy without entropy = -383.35559780 energy(sigma->0) = -383.31947203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1320577E-01 (-0.1582135E-01)
number of electron 183.9999907 magnetization
augmentation part 6.1446203 magnetization
Broyden mixing:
rms(total) = 0.78688E-01 rms(broyden)= 0.78263E-01
rms(prec ) = 0.93947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1868
2.2320 2.2320 1.1054 1.1054 0.8979 0.5222 0.2126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14165.19908827
-Hartree energ DENC = -20450.63962083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21539670
PAW double counting = 18979.62864871 -18835.25640263
entropy T*S EENTRO = 0.05290424
eigenvalues EBANDS = -2203.72992343
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28820338 eV
energy without entropy = -383.34110762 energy(sigma->0) = -383.30583812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2233398E-01 (-0.2181141E-02)
number of electron 183.9999908 magnetization
augmentation part 6.1443843 magnetization
Broyden mixing:
rms(total) = 0.68933E-01 rms(broyden)= 0.68725E-01
rms(prec ) = 0.79669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2186
2.5555 2.5555 1.1375 1.1375 1.0208 0.5654 0.5654 0.2109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14165.19908827
-Hartree energ DENC = -20471.76020924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.56886370
PAW double counting = 18969.06704388 -18824.63759953
entropy T*S EENTRO = 0.05178414
eigenvalues EBANDS = -2182.99654622
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26586940 eV
energy without entropy = -383.31765354 energy(sigma->0) = -383.28313078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3362989E-02 (-0.1564439E-01)
number of electron 183.9999909 magnetization
augmentation part 6.1400578 magnetization
Broyden mixing:
rms(total) = 0.70315E-01 rms(broyden)= 0.69939E-01
rms(prec ) = 0.80300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2000
2.7134 2.7134 1.0930 1.0930 1.0249 0.8911 0.5274 0.5274 0.2163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14165.19908827
-Hartree energ DENC = -20486.50807324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.79091086
PAW double counting = 18961.34833751 -18816.88711983
entropy T*S EENTRO = 0.05375237
eigenvalues EBANDS = -2168.50110795
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26250641 eV
energy without entropy = -383.31625878 energy(sigma->0) = -383.28042387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3395714E-02 (-0.9209274E-03)
number of electron 183.9999908 magnetization
augmentation part 6.1400416 magnetization
Broyden mixing:
rms(total) = 0.15690E-01 rms(broyden)= 0.15399E-01
rms(prec ) = 0.23385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2220
3.2514 2.5373 1.0794 1.0854 1.0854 0.9546 0.9546 0.5278 0.5278 0.2162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14165.19908827
-Hartree energ DENC = -20494.53456030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.89478250
PAW double counting = 18949.99016742 -18805.52049770
entropy T*S EENTRO = 0.04961114
eigenvalues EBANDS = -2160.57940763
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25911070 eV
energy without entropy = -383.30872184 energy(sigma->0) = -383.27564774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9696010E-02 (-0.6053235E-03)
number of electron 183.9999908 magnetization
augmentation part 6.1379442 magnetization
Broyden mixing:
rms(total) = 0.14582E-01 rms(broyden)= 0.14569E-01
rms(prec ) = 0.19574E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2479
3.6235 2.5081 1.3521 1.3521 1.0260 1.0260 0.7834 0.7834 0.5277 0.5277
0.2163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14165.19908827
-Hartree energ DENC = -20504.17933993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98687583
PAW double counting = 18933.41809295 -18788.93977971
entropy T*S EENTRO = 0.05035313
eigenvalues EBANDS = -2151.04580285
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26880671 eV
energy without entropy = -383.31915984 energy(sigma->0) = -383.28559108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8603926E-02 (-0.3426959E-03)
number of electron 183.9999908 magnetization
augmentation part 6.1378565 magnetization
Broyden mixing:
rms(total) = 0.12146E-01 rms(broyden)= 0.12095E-01
rms(prec ) = 0.15488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3697
4.5145 2.5110 2.3137 0.8695 0.8695 1.0770 1.0770 0.9637 0.9637 0.5303
0.5303 0.2163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14165.19908827
-Hartree energ DENC = -20510.81537506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.03372152
PAW double counting = 18923.34919405 -18778.86800357
entropy T*S EENTRO = 0.04992387
eigenvalues EBANDS = -2144.46766532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27741063 eV
energy without entropy = -383.32733451 energy(sigma->0) = -383.29405192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1240833E-01 (-0.2614000E-03)
number of electron 183.9999908 magnetization
augmentation part 6.1375227 magnetization
Broyden mixing:
rms(total) = 0.66690E-02 rms(broyden)= 0.66510E-02
rms(prec ) = 0.84186E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4315
5.2300 2.5705 2.5705 1.2784 1.0458 1.0458 0.8903 0.8903 0.9057 0.9057
0.5305 0.5305 0.2163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14165.19908827
-Hartree energ DENC = -20518.35998942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06791337
PAW double counting = 18914.97047857 -18770.48818846
entropy T*S EENTRO = 0.04983065
eigenvalues EBANDS = -2136.97065754
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28981896 eV
energy without entropy = -383.33964961 energy(sigma->0) = -383.30642918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8121155E-02 (-0.9568612E-04)
number of electron 183.9999908 magnetization
augmentation part 6.1381924 magnetization
Broyden mixing:
rms(total) = 0.41528E-02 rms(broyden)= 0.41436E-02
rms(prec ) = 0.52514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4362
5.7022 2.7407 2.5138 1.2160 1.1329 1.1329 1.0677 1.0677 0.7863 0.7863
0.5307 0.5307 0.6830 0.2163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14165.19908827
-Hartree energ DENC = -20521.01541753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07060237
PAW double counting = 18916.26785700 -18771.78483189
entropy T*S EENTRO = 0.04999056
eigenvalues EBANDS = -2134.32693449
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29794012 eV
energy without entropy = -383.34793067 energy(sigma->0) = -383.31460363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.4576236E-02 (-0.1949877E-04)
number of electron 183.9999908 magnetization
augmentation part 6.1378778 magnetization
Broyden mixing:
rms(total) = 0.31681E-02 rms(broyden)= 0.31675E-02
rms(prec ) = 0.40446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5449
6.5247 3.0628 2.3798 2.1788 1.2107 1.2107 1.0087 1.0087 0.8090 0.8090
0.8463 0.8463 0.5306 0.5306 0.2163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14165.19908827
-Hartree energ DENC = -20522.06585885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06936189
PAW double counting = 18919.49875625 -18775.01554186
entropy T*S EENTRO = 0.04991613
eigenvalues EBANDS = -2133.27994378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30251635 eV
energy without entropy = -383.35243248 energy(sigma->0) = -383.31915506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7120123E-02 (-0.4483405E-04)
number of electron 183.9999908 magnetization
augmentation part 6.1378776 magnetization
Broyden mixing:
rms(total) = 0.16403E-02 rms(broyden)= 0.16351E-02
rms(prec ) = 0.21428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5680
7.0216 3.3390 2.2984 2.2984 1.2793 1.0704 1.0704 1.0739 1.0739 0.7941
0.7941 0.8488 0.8488 0.5306 0.5306 0.2163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14165.19908827
-Hartree energ DENC = -20523.12683184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05784441
PAW double counting = 18925.65118681 -18781.16624131
entropy T*S EENTRO = 0.04993934
eigenvalues EBANDS = -2132.21632774
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30963647 eV
energy without entropy = -383.35957581 energy(sigma->0) = -383.32628292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2371826E-02 (-0.9552886E-05)
number of electron 183.9999908 magnetization
augmentation part 6.1376703 magnetization
Broyden mixing:
rms(total) = 0.15659E-02 rms(broyden)= 0.15636E-02
rms(prec ) = 0.19139E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6625
7.6152 3.9111 2.4637 2.4637 1.8447 1.2276 1.0245 1.0245 1.0736 1.0736
0.8031 0.8031 0.8279 0.8279 0.5306 0.5306 0.2163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14165.19908827
-Hartree energ DENC = -20523.45145375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05607187
PAW double counting = 18926.87433426 -18782.38950287
entropy T*S EENTRO = 0.04993832
eigenvalues EBANDS = -2131.89218999
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31200830 eV
energy without entropy = -383.36194662 energy(sigma->0) = -383.32865441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2386218E-02 (-0.1514823E-04)
number of electron 183.9999908 magnetization
augmentation part 6.1375973 magnetization
Broyden mixing:
rms(total) = 0.70097E-03 rms(broyden)= 0.69861E-03
rms(prec ) = 0.87189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6461
7.7601 4.1902 2.4958 2.4958 1.5755 1.4791 1.0100 1.0100 1.0165 1.0165
1.0360 0.8139 0.8139 0.8196 0.8196 0.5306 0.5306 0.2163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14165.19908827
-Hartree energ DENC = -20523.63769715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05177472
PAW double counting = 18927.29506481 -18782.81033283
entropy T*S EENTRO = 0.04996459
eigenvalues EBANDS = -2131.70396252
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31439452 eV
energy without entropy = -383.36435910 energy(sigma->0) = -383.33104938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4208656E-03 (-0.1034073E-05)
number of electron 183.9999908 magnetization
augmentation part 6.1375813 magnetization
Broyden mixing:
rms(total) = 0.59983E-03 rms(broyden)= 0.59803E-03
rms(prec ) = 0.73914E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7040
8.0744 4.5568 2.5474 2.5474 1.8967 1.8967 1.1523 1.1347 1.1347 1.0333
1.0333 0.2163 0.8096 0.8096 0.5306 0.5306 0.8234 0.8234 0.8257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14165.19908827
-Hartree energ DENC = -20523.69477507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05169631
PAW double counting = 18927.27319172 -18782.78852136
entropy T*S EENTRO = 0.04992891
eigenvalues EBANDS = -2131.64712978
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31481538 eV
energy without entropy = -383.36474430 energy(sigma->0) = -383.33145835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5433249E-03 (-0.2944324E-05)
number of electron 183.9999908 magnetization
augmentation part 6.1376311 magnetization
Broyden mixing:
rms(total) = 0.38396E-03 rms(broyden)= 0.38350E-03
rms(prec ) = 0.45838E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7253
8.3620 5.2671 2.8692 2.5502 2.0700 1.4989 0.2163 1.1478 1.1478 0.5306
0.5306 0.9887 0.9887 0.8124 0.8124 1.1335 0.9858 0.9858 0.8038 0.8038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14165.19908827
-Hartree energ DENC = -20523.73115281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05049650
PAW double counting = 18926.33002191 -18781.84530847
entropy T*S EENTRO = 0.04992731
eigenvalues EBANDS = -2131.61013702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31535871 eV
energy without entropy = -383.36528602 energy(sigma->0) = -383.33200115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1814216E-03 (-0.5028712E-06)
number of electron 183.9999908 magnetization
augmentation part 6.1376207 magnetization
Broyden mixing:
rms(total) = 0.31069E-03 rms(broyden)= 0.31063E-03
rms(prec ) = 0.36284E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7244
8.4838 5.3624 2.9947 2.5557 2.0004 1.7317 1.1896 1.1896 0.2163 0.5306
0.5306 1.0354 1.0354 1.1127 1.1127 0.8093 0.8093 0.9850 0.8549 0.8549
0.8177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14165.19908827
-Hartree energ DENC = -20523.75120535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05080232
PAW double counting = 18926.23634729 -18781.75172267
entropy T*S EENTRO = 0.04993563
eigenvalues EBANDS = -2131.59049123
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31554013 eV
energy without entropy = -383.36547576 energy(sigma->0) = -383.33218534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8892349E-04 (-0.3790040E-06)
number of electron 183.9999908 magnetization
augmentation part 6.1376013 magnetization
Broyden mixing:
rms(total) = 0.18512E-03 rms(broyden)= 0.18424E-03
rms(prec ) = 0.22976E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7514
8.5594 5.7868 3.2536 2.4000 2.1693 2.1693 0.2163 1.1517 1.1517 1.3304
0.5306 0.5306 1.0340 1.0340 0.8108 0.8108 1.0637 1.0637 0.9027 0.9027
0.8298 0.8298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14165.19908827
-Hartree energ DENC = -20523.76542980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05088880
PAW double counting = 18926.16790014 -18781.68330402
entropy T*S EENTRO = 0.04993856
eigenvalues EBANDS = -2131.57641661
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31562905 eV
energy without entropy = -383.36556762 energy(sigma->0) = -383.33227524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8700912E-04 (-0.2680474E-06)
number of electron 183.9999908 magnetization
augmentation part 6.1375900 magnetization
Broyden mixing:
rms(total) = 0.20510E-03 rms(broyden)= 0.20481E-03
rms(prec ) = 0.22699E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7660
8.6498 6.0356 3.6177 2.5338 2.4701 2.0694 1.4073 1.0556 1.0556 0.2163
1.1900 0.5306 0.5306 1.0545 1.0545 1.0100 1.0100 0.8104 0.8104 0.9317
0.9317 0.8213 0.8213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14165.19908827
-Hartree energ DENC = -20523.77824635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05094926
PAW double counting = 18926.15135953 -18781.66682729
entropy T*S EENTRO = 0.04993795
eigenvalues EBANDS = -2131.56368304
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31571606 eV
energy without entropy = -383.36565402 energy(sigma->0) = -383.33236205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3254089E-04 (-0.1401749E-06)
number of electron 183.9999908 magnetization
augmentation part 6.1375863 magnetization
Broyden mixing:
rms(total) = 0.17334E-03 rms(broyden)= 0.17291E-03
rms(prec ) = 0.19140E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8042
8.7063 6.3351 4.0357 2.6974 2.5984 2.0460 1.7035 1.2186 1.2186 0.2163
1.3152 1.1104 1.1104 1.0226 1.0226 0.5306 0.5306 0.8102 0.8102 0.8707
0.8707 0.8870 0.8171 0.8171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14165.19908827
-Hartree energ DENC = -20523.78278580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05077586
PAW double counting = 18926.07504431 -18781.59045948
entropy T*S EENTRO = 0.04993632
eigenvalues EBANDS = -2131.55905367
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31574860 eV
energy without entropy = -383.36568492 energy(sigma->0) = -383.33239404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2201412E-04 (-0.1534421E-06)
number of electron 183.9999908 magnetization
augmentation part 6.1376024 magnetization
Broyden mixing:
rms(total) = 0.15777E-03 rms(broyden)= 0.15771E-03
rms(prec ) = 0.17077E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8102
8.7854 6.6724 4.3849 2.8876 2.4317 2.0377 2.0377 1.1795 1.1795 0.2163
0.5306 0.5306 1.2171 1.1210 1.1210 1.0181 1.0181 0.8098 0.8098 1.0085
1.0085 0.8306 0.8306 0.7944 0.7944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14165.19908827
-Hartree energ DENC = -20523.78585082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05062101
PAW double counting = 18926.13302758 -18781.64837358
entropy T*S EENTRO = 0.04993571
eigenvalues EBANDS = -2131.55592438
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31577062 eV
energy without entropy = -383.36570633 energy(sigma->0) = -383.33241585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6520599E-05 (-0.4626823E-07)
number of electron 183.9999908 magnetization
augmentation part 6.1376024 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14165.19908827
-Hartree energ DENC = -20523.78819543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05064688
PAW double counting = 18926.16202380 -18781.67738639
entropy T*S EENTRO = 0.04993538
eigenvalues EBANDS = -2131.55359525
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31577714 eV
energy without entropy = -383.36571252 energy(sigma->0) = -383.33242227
--------------------------------------------------------------------------------------------------------
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 -57.5022 2 -57.3431 3 -57.9303 4 -57.6413 5 -57.5570
6 -58.0620 7 -92.9757 8 -93.4585 9 -93.0717 10 -92.7869
11 -92.7546 12 -93.1516 13 -93.5935 14 -93.1078 15 -92.9897
16 -92.8357 17 -79.3116 18 -79.7168 19 -80.3996 20 -80.1787
21 -79.5908 22 -79.6774 23 -80.4829 24 -80.3107 25 -72.0142
26 -72.2122 27 -72.2232 28 -71.9471 29 -72.3252 30 -72.3813
31 -41.6538 32 -41.5392 33 -43.2994 34 -41.1301 35 -41.0922
36 -41.2125 37 -41.7545 38 -41.7701 39 -41.6923 40 -44.7117
41 -44.5922 42 -39.7813 43 -39.7032 44 -39.7266 45 -39.7152
46 -39.6432 47 -39.7119 48 -42.8572 49 -42.9519 50 -42.8522
51 -42.9789 52 -41.7750 53 -41.6898 54 -43.7318 55 -41.4168
56 -41.3255 57 -41.3785 58 -41.8590 59 -41.8835 60 -41.8121
61 -44.8487 62 -44.6994 63 -40.1240 64 -39.6806 65 -39.9656
66 -40.1409 67 -39.7184 68 -39.9891 69 -42.7880 70 -42.6776
71 -43.0356 72 -43.2512
E-fermi : -5.2158 XC(G=0): -1.0359 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0580 2.00000
2 -24.9576 2.00000
3 -24.5133 2.00000
4 -24.3866 2.00000
5 -24.1699 2.00000
6 -24.0387 2.00000
7 -23.5853 2.00000
8 -23.4905 2.00000
9 -20.5892 2.00000
10 -20.5590 2.00000
11 -20.3288 2.00000
12 -20.2113 2.00000
13 -19.6043 2.00000
14 -19.5245 2.00000
15 -17.3154 2.00000
16 -17.1792 2.00000
17 -16.8266 2.00000
18 -16.6437 2.00000
19 -16.3986 2.00000
20 -16.2062 2.00000
21 -13.6889 2.00000
22 -13.5536 2.00000
23 -13.3461 2.00000
24 -13.2194 2.00000
25 -12.8279 2.00000
26 -12.8195 2.00000
27 -12.5493 2.00000
28 -12.4470 2.00000
29 -12.3450 2.00000
30 -12.1038 2.00000
31 -11.7576 2.00000
32 -11.5979 2.00000
33 -11.5362 2.00000
34 -11.2917 2.00000
35 -11.2547 2.00000
36 -11.2032 2.00000
37 -10.5525 2.00000
38 -10.5341 2.00000
39 -10.2722 2.00000
40 -10.1418 2.00000
41 -10.0225 2.00000
42 -9.8841 2.00000
43 -9.8671 2.00000
44 -9.7493 2.00000
45 -9.7032 2.00000
46 -9.6292 2.00000
47 -9.5108 2.00000
48 -9.5011 2.00000
49 -9.4414 2.00000
50 -9.3394 2.00000
51 -9.2985 2.00000
52 -9.1454 2.00000
53 -9.1049 2.00000
54 -9.0559 2.00000
55 -9.0472 2.00000
56 -8.9042 2.00000
57 -8.7969 2.00000
58 -8.6884 2.00000
59 -8.6134 2.00000
60 -8.5597 2.00000
61 -8.5229 2.00000
62 -8.4520 2.00000
63 -8.2589 2.00000
64 -8.1901 2.00000
65 -8.0849 2.00000
66 -8.0276 2.00000
67 -7.9235 2.00000
68 -7.8697 2.00000
69 -7.8386 2.00000
70 -7.7592 2.00000
71 -7.6518 2.00000
72 -7.4849 2.00000
73 -7.4678 2.00000
74 -7.3307 2.00000
75 -7.3093 2.00000
76 -7.1619 2.00000
77 -7.0464 2.00000
78 -6.9598 2.00000
79 -6.8704 2.00000
80 -6.8233 2.00000
81 -6.8197 2.00000
82 -6.6990 2.00000
83 -6.6945 2.00000
84 -6.5274 2.00000
85 -6.1190 2.00000
86 -6.0284 2.00000
87 -5.9140 2.00001
88 -5.8662 2.00004
89 -5.4354 2.06504
90 -5.4192 2.05353
91 -5.3655 1.95111
92 -5.3589 1.93028
93 -0.8509 -0.00000
94 -0.7361 -0.00000
95 -0.4386 -0.00000
96 -0.3479 -0.00000
97 -0.2237 -0.00000
98 -0.1290 -0.00000
99 -0.0538 -0.00000
100 -0.0148 -0.00000
101 0.1620 0.00000
102 0.2286 0.00000
103 0.2686 0.00000
104 0.3334 0.00000
105 0.3752 0.00000
106 0.3809 0.00000
107 0.4898 0.00000
108 0.5154 0.00000
109 0.5406 0.00000
110 0.6076 0.00000
111 0.6272 0.00000
112 0.6381 0.00000
113 0.6703 0.00000
114 0.7070 0.00000
115 0.7521 0.00000
116 0.7586 0.00000
117 0.7892 0.00000
118 0.8067 0.00000
119 0.8281 0.00000
120 0.8503 0.00000
121 0.8903 0.00000
122 0.9147 0.00000
123 0.9327 0.00000
124 1.0250 0.00000
125 1.0574 0.00000
126 1.0737 0.00000
127 1.0866 0.00000
128 1.1122 0.00000
129 1.1459 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
10.175 13.530 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.530 17.990 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.312 0.002 -0.003 8.437 -0.003 0.005
0.003 0.004 0.002 -4.309 0.001 -0.003 8.433 -0.002
-0.001 -0.002 -0.003 0.001 -4.305 0.005 -0.002 8.426
-0.004 -0.006 8.437 -0.003 0.005 -18.645 0.005 -0.010
-0.010 -0.014 -0.003 8.433 -0.002 0.005 -18.636 0.003
0.004 0.005 0.005 -0.002 8.426 -0.010 0.003 -18.623
total augmentation occupancy for first ion, spin component: 1
7.265 -3.080 0.103 0.202 -0.046 0.015 0.032 -0.007
-3.080 1.334 -0.079 -0.160 0.041 -0.009 -0.018 0.004
0.103 -0.079 1.590 -0.003 -0.006 0.137 -0.003 0.006
0.202 -0.160 -0.003 1.590 0.002 -0.003 0.131 -0.002
-0.046 0.041 -0.006 0.002 1.602 0.006 -0.002 0.124
0.015 -0.009 0.137 -0.003 0.006 0.012 -0.001 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.001 0.011 -0.000
-0.007 0.004 0.006 -0.002 0.124 0.001 -0.000 0.010
------------------------ 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 4984.27840 3836.78867 5344.11938 627.12462 -456.92495 1318.59135
Hartree 6977.66304 5965.94345 7580.19460 534.20153 -382.20166 1294.97158
E(xc) -723.68281 -723.91142 -723.83101 0.23910 -0.21638 -0.02998
Local -13953.75324-11792.07397-14892.07591 -1154.89992 817.37975 -2618.65512
n-local -64.91234 -62.54350 -63.21770 -0.49616 -1.39775 -3.90571
augment 10.93069 10.13285 9.98801 -0.24610 1.52071 0.15378
Kinetic 2745.30752 2740.70618 2721.78445 -4.93869 20.16741 7.57004
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4059915 -12.1950003 -10.2754220 0.9843959 -1.6728697 -1.3040597
in kB -2.0304912 -2.1709503 -1.8292276 0.1752419 -0.2978038 -0.2321483
external PRESSURE = -2.0102230 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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-.315E+02 -.895E+02 0.875E+02 0.332E+02 0.961E+02 -.927E+02 -.167E+01 -.642E+01 0.516E+01 0.393E-04 0.245E-04 -.541E-04
-.360E+02 -.896E+02 -.714E+02 0.363E+02 0.953E+02 0.769E+02 -.259E+00 -.590E+01 -.565E+01 0.159E-05 -.135E-03 -.864E-04
-.461E+02 0.151E+02 0.516E+02 0.469E+02 -.153E+02 -.551E+02 -.759E+00 0.146E+00 0.310E+01 0.151E-04 -.477E-04 0.361E-04
-.708E+02 0.258E+02 -.193E+02 0.730E+02 -.265E+02 0.208E+02 -.235E+01 0.789E+00 -.172E+01 -.578E-04 -.474E-04 0.383E-04
0.372E+02 0.430E+02 -.800E+00 -.398E+02 -.442E+02 0.182E+01 0.262E+01 0.128E+01 -.106E+01 0.775E-04 -.153E-04 0.320E-04
0.699E+01 0.355E+00 0.517E+02 -.760E+01 0.177E+01 -.545E+02 0.579E+00 -.192E+01 0.254E+01 0.778E-04 -.516E-04 0.385E-04
0.375E+02 -.268E+01 -.285E+02 -.398E+02 0.461E+01 0.287E+02 0.228E+01 -.201E+01 -.372E+00 0.159E-03 -.700E-04 0.714E-04
0.177E+02 0.574E+02 -.257E+02 -.188E+02 -.605E+02 0.262E+02 0.103E+01 0.295E+01 -.545E+00 0.114E-03 0.765E-04 0.145E-04
-.257E+02 -.561E+02 -.556E+02 0.266E+02 0.617E+02 0.571E+02 -.106E+01 -.646E+01 -.167E+01 -.450E-04 -.345E-03 -.913E-04
-.727E+02 0.557E+02 -.453E+02 0.768E+02 -.586E+02 0.464E+02 -.505E+01 0.377E+01 -.148E+01 -.259E-03 0.182E-03 -.109E-03
-.694E+02 0.110E+02 0.646E+02 0.742E+02 -.960E+01 -.691E+02 -.500E+01 -.155E+01 0.466E+01 -.609E-04 0.803E-05 0.104E-03
-.348E+02 0.846E+02 -.321E+02 0.369E+02 -.906E+02 0.368E+02 -.202E+01 0.570E+01 -.433E+01 -.229E-04 0.133E-03 -.291E-04
-----------------------------------------------------------------------------------------------
0.404E+02 -.612E+02 -.374E+02 -.405E-12 0.128E-12 0.242E-12 -.404E+02 0.612E+02 0.374E+02 0.190E-02 -.460E-02 0.436E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.24665 10.56258 4.70631 0.138781 0.024205 -0.049585
7.78406 7.94599 3.99763 0.094654 -0.050870 0.064723
3.88584 9.14417 3.22919 0.069366 0.008369 0.032113
19.61124 12.77045 7.47280 -0.006844 0.238202 0.008819
16.74256 11.59439 7.58286 -0.244577 0.286935 -0.236121
18.07761 15.50338 7.46208 -0.050775 -0.026223 0.000112
7.86434 9.81016 4.08505 -0.449387 -0.197512 -0.183931
4.84762 10.72959 3.49673 -0.044426 0.020538 0.064493
10.60626 10.81021 5.23482 -0.315226 0.173743 0.093260
13.23919 9.49721 5.19844 0.115150 0.039659 -0.221188
11.02890 8.47168 7.09271 0.038549 -0.423623 0.169468
18.41989 11.50167 6.78374 0.148717 -0.444090 0.193283
19.51790 14.50622 6.79598 -0.018318 -0.202123 -0.092237
19.30073 8.42594 6.69945 0.192441 0.395779 0.879888
17.34148 6.39397 5.62453 0.119837 0.372060 1.162911
17.16488 7.28912 8.53021 0.374831 0.622032 1.452804
8.21470 10.40972 2.58881 -0.140227 0.256781 -0.236359
9.05549 10.23383 5.12627 0.462639 0.156362 0.275152
5.57422 11.25687 2.08318 -0.038956 0.042065 -0.055890
3.79497 11.94977 3.93284 -0.154194 -0.050933 0.025166
18.25433 11.66873 5.14699 -0.153690 -0.328751 0.112031
19.03020 9.99875 7.13223 -0.064622 0.059034 -0.229948
19.42875 14.26452 5.13602 -0.107667 -0.094706 0.206455
20.93409 15.34448 7.03796 0.074236 0.247331 0.188835
11.63385 9.54969 5.86076 0.019416 0.071610 -0.137542
10.14851 9.20601 8.37939 -0.289000 0.082193 -0.095984
13.83938 11.11830 5.22787 0.159596 -0.054852 -0.175470
17.94394 7.40604 7.01535 -0.169565 -0.708890 -1.789653
18.25117 7.69934 9.86027 0.607486 -0.219141 0.077604
18.36134 5.13677 5.06901 0.263202 0.368157 -0.630135
5.89759 10.00101 5.58694 -0.015859 -0.031130 0.063486
6.48810 11.58206 5.05846 -0.022398 -0.009388 -0.000059
7.46867 10.88006 2.14646 0.208262 -0.189643 0.156265
7.62221 7.47588 4.98052 0.001720 0.042947 -0.025328
8.73412 7.55749 3.59586 -0.039373 -0.004314 0.008294
6.98151 7.61818 3.32098 -0.022593 -0.011649 -0.019440
3.09667 9.28103 2.47750 -0.061067 -0.001395 -0.052894
3.41182 8.80134 4.16212 -0.008260 -0.004161 0.006062
4.54541 8.33564 2.87940 -0.000928 0.007964 -0.001875
5.00839 11.72079 1.44439 0.037176 -0.014839 0.017340
2.93447 11.68918 4.30256 0.125297 0.044406 -0.059039
11.10227 11.23099 3.90393 0.027421 0.006599 -0.114105
10.55778 11.98670 6.16648 -0.003441 -0.135781 -0.078724
13.99192 8.48167 5.98900 0.057132 -0.071878 0.070845
13.30181 9.10543 3.75097 -0.062886 0.003833 0.098562
10.08976 7.47641 6.48704 0.038784 0.067291 0.029863
12.21909 7.77229 7.67958 -0.115684 0.102252 -0.060926
9.19860 9.53841 8.19915 0.143502 -0.089587 0.019069
10.61233 9.83609 9.02564 0.106946 0.068657 0.097931
14.61649 11.37313 4.61642 -0.083282 -0.033016 -0.001529
13.95143 11.57417 6.12564 0.029399 0.134578 0.234813
19.47404 12.79644 8.56779 0.058303 0.015946 -0.001828
20.63913 12.41884 7.28603 0.039691 -0.043034 0.004908
18.66406 12.47230 4.78775 0.164266 0.356559 -0.150934
16.73842 11.44748 8.66938 0.080235 -0.041732 0.068204
16.13201 10.80331 7.12239 -0.134979 0.002392 0.068253
16.25930 12.56880 7.36319 0.071163 -0.229942 0.064670
18.04573 16.51173 7.02499 0.009949 0.046995 -0.030429
18.14158 15.61629 8.55613 0.028448 -0.005113 0.001477
17.11150 15.02089 7.24573 0.047126 -0.016479 -0.021688
19.62106 15.01896 4.56272 0.043699 0.139403 -0.101727
20.93545 16.04204 7.71699 0.009616 -0.145796 -0.146113
19.63503 8.32840 5.26877 0.039561 -0.074468 -0.379144
20.47920 8.02162 7.54228 -0.105024 -0.000469 -0.192470
16.08656 5.78281 6.15614 0.026296 0.023155 -0.038051
17.09539 7.26813 4.46961 -0.025816 0.202816 -0.260803
16.05211 8.27399 8.69899 -0.038750 -0.081728 -0.086498
16.69478 5.90722 8.76118 -0.095491 -0.223798 -0.046939
18.42503 8.69175 10.10802 -0.086367 -0.831182 -0.204278
19.07999 7.09538 10.08942 -0.984556 0.825174 -0.300330
19.10193 5.36778 4.39924 -0.218099 -0.103388 0.195227
18.64350 4.37440 5.66187 0.099437 -0.360396 0.296813
-----------------------------------------------------------------------------------
total drift: -0.010403 -0.055537 -0.008499
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3157771380 eV
energy without entropy= -383.3657125229 energy(sigma->0) = -383.33242227
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.493 0.013 2.178
2 0.672 1.504 0.017 2.193
3 0.672 1.505 0.017 2.194
4 0.672 1.496 0.013 2.181
5 0.672 1.506 0.017 2.195
6 0.672 1.504 0.017 2.192
7 0.667 0.967 0.342 1.976
8 0.673 0.960 0.318 1.950
9 0.677 0.960 0.265 1.902
10 0.680 0.986 0.240 1.906
11 0.679 0.983 0.238 1.899
12 0.667 0.962 0.334 1.963
13 0.672 0.957 0.317 1.946
14 0.674 0.966 0.275 1.915
15 0.680 0.972 0.225 1.877
16 0.681 0.983 0.241 1.905
17 1.243 2.949 0.010 4.202
18 1.236 2.975 0.005 4.215
19 1.242 2.952 0.010 4.204
20 1.245 2.941 0.010 4.197
21 1.243 2.955 0.011 4.208
22 1.235 2.969 0.004 4.208
23 1.242 2.952 0.010 4.204
24 1.245 2.942 0.010 4.198
25 0.974 2.204 0.006 3.184
26 0.965 2.232 0.014 3.211
27 0.968 2.231 0.014 3.213
28 0.974 2.198 0.006 3.178
29 0.960 2.194 0.012 3.166
30 0.963 2.243 0.014 3.220
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.146 0.006 0.000 0.152
34 0.161 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 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.154 0.006 0.000 0.160
42 0.152 0.001 0.000 0.153
43 0.151 0.001 0.000 0.152
44 0.152 0.001 0.000 0.153
45 0.151 0.001 0.000 0.151
46 0.151 0.001 0.000 0.152
47 0.150 0.001 0.000 0.151
48 0.160 0.004 0.000 0.164
49 0.162 0.004 0.000 0.166
50 0.160 0.004 0.000 0.164
51 0.163 0.004 0.000 0.167
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.151 0.006 0.000 0.158
55 0.162 0.002 0.000 0.165
56 0.161 0.002 0.000 0.163
57 0.160 0.002 0.000 0.163
58 0.162 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.155 0.006 0.000 0.162
62 0.154 0.006 0.000 0.160
63 0.154 0.001 0.000 0.155
64 0.151 0.001 0.000 0.152
65 0.151 0.001 0.000 0.152
66 0.153 0.001 0.000 0.154
67 0.152 0.001 0.000 0.152
68 0.153 0.001 0.000 0.154
69 0.156 0.004 0.000 0.159
70 0.153 0.003 0.000 0.156
71 0.159 0.004 0.000 0.163
72 0.164 0.004 0.000 0.168
--------------------------------------------------
tot 33.10 55.75 3.03 91.88
total amount of memory used by VASP MPI-rank0 563000. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7968. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 689.093
User time (sec): 618.176
System time (sec): 70.917
Elapsed time (sec): 691.336
Maximum memory used (kb): 1295600.
Average memory used (kb): N/A
Minor page faults: 372746
Major page faults: 0
Voluntary context switches: 11703