iterations/neb0_image03_iter26_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 03:37:30
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 1.10 8 1.86 7 1.89
2 0.260 0.398 0.265- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.603 0.775 0.498- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.573 0.366 0.571- 68 1.49 67 1.49 29 1.73 28 1.76
17 0.274 0.524 0.174- 33 0.98 7 1.65
18 0.302 0.511 0.343- 9 1.65 7 1.65
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.260- 41 0.97 8 1.67
21 0.611 0.582 0.341- 54 0.98 12 1.65
22 0.633 0.499 0.475- 14 1.64 12 1.65
23 0.646 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.72
27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.73 16 1.76 15 1.76
29 0.609 0.384 0.659- 70 1.01 69 1.01 16 1.73
30 0.613 0.257 0.339- 71 1.02 72 1.02 15 1.73
31 0.196 0.500 0.373- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.144- 17 0.98
34 0.254 0.375 0.331- 2 1.10
35 0.291 0.379 0.239- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 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 0.097 0.585 0.286- 20 0.97
42 0.370 0.561 0.259- 9 1.49
43 0.352 0.599 0.409- 9 1.49
44 0.466 0.424 0.402- 10 1.50
45 0.444 0.458 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.478 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.570 0.309- 27 1.02
51 0.470 0.578 0.415- 27 1.02
52 0.648 0.639 0.572- 4 1.10
53 0.687 0.619 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.556 0.570 0.573- 5 1.10
56 0.534 0.543 0.468- 5 1.10
57 0.542 0.630 0.489- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.570 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.49
64 0.683 0.401 0.502- 14 1.49
65 0.537 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.415 0.578- 16 1.49
68 0.556 0.296 0.584- 16 1.49
69 0.615 0.433 0.674- 29 1.01
70 0.635 0.355 0.672- 29 1.01
71 0.638 0.268 0.295- 30 1.02
72 0.623 0.219 0.381- 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)
0.207725070 0.528227130 0.314041910
0.259627520 0.398024990 0.265293890
0.129449700 0.457024200 0.215285210
0.652580170 0.637663850 0.498599210
0.556157620 0.579911010 0.500368350
0.602573300 0.774720630 0.498474620
0.261640300 0.491198270 0.272243440
0.161042980 0.536697990 0.233052040
0.353121230 0.540465550 0.348395820
0.442149210 0.475885620 0.348787220
0.367440130 0.423344730 0.472769530
0.613121080 0.573863240 0.450826740
0.650177420 0.724307020 0.453730180
0.643323790 0.421155290 0.447098460
0.578436800 0.319655370 0.376616600
0.573161450 0.365518580 0.571339180
0.274163140 0.524116710 0.174280910
0.301611820 0.511495250 0.343062710
0.185528500 0.562549590 0.138766950
0.125720490 0.597836830 0.260127100
0.610528660 0.582131080 0.341189080
0.632863980 0.499081900 0.475027090
0.646044370 0.713418650 0.343238950
0.697773180 0.765682320 0.469451310
0.387818840 0.477520370 0.390031620
0.338290620 0.461081740 0.558150480
0.463905430 0.555750100 0.354605870
0.598023260 0.369038670 0.465490220
0.608676390 0.384463740 0.658732050
0.613330870 0.257081070 0.339270500
0.196091200 0.499636560 0.372503750
0.215571040 0.579084970 0.338136470
0.248702660 0.544472540 0.143613360
0.254470140 0.374992320 0.331106070
0.291352760 0.378998030 0.238520320
0.232862110 0.380992930 0.220551060
0.102942680 0.463260400 0.165232620
0.113899140 0.439321550 0.277480460
0.151838820 0.417181240 0.191697940
0.166998080 0.585664460 0.095630950
0.097309050 0.585452820 0.286078540
0.369513050 0.560500410 0.258539930
0.351952890 0.599343770 0.409472560
0.466277300 0.423597050 0.401525850
0.444322910 0.458424450 0.252013150
0.335996170 0.374176860 0.432419720
0.406935160 0.389055790 0.511958570
0.306690910 0.477594480 0.547137440
0.354283510 0.491573940 0.602097620
0.487105310 0.570486390 0.309115440
0.469613920 0.577890320 0.414597070
0.648394370 0.639136340 0.571669470
0.686644600 0.618949350 0.486136070
0.622999440 0.624346000 0.319204540
0.556181100 0.570126990 0.572501230
0.534347570 0.542707700 0.468491650
0.541567370 0.629772860 0.489112200
0.601795910 0.825136430 0.469070180
0.604611660 0.780259690 0.571417330
0.570491130 0.750577090 0.483323360
0.653887880 0.750894730 0.305248130
0.698092090 0.800699230 0.514055380
0.654836690 0.416116530 0.350445920
0.682528930 0.400801190 0.501986840
0.536632900 0.287823300 0.409608560
0.570240500 0.362618200 0.297198010
0.536067660 0.414954440 0.578122120
0.556160840 0.296122050 0.583504800
0.615042990 0.432951990 0.673565280
0.635494860 0.355377080 0.671825500
0.637999920 0.268129390 0.295035950
0.622923340 0.219189550 0.380509440
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)
0.20772507 0.52822713 0.31404191
0.25962752 0.39802499 0.26529389
0.12944970 0.45702420 0.21528521
0.65258017 0.63766385 0.49859921
0.55615762 0.57991101 0.50036835
0.60257330 0.77472063 0.49847462
0.26164030 0.49119827 0.27224344
0.16104298 0.53669799 0.23305204
0.35312123 0.54046555 0.34839582
0.44214921 0.47588562 0.34878722
0.36744013 0.42334473 0.47276953
0.61312108 0.57386324 0.45082674
0.65017742 0.72430702 0.45373018
0.64332379 0.42115529 0.44709846
0.57843680 0.31965537 0.37661660
0.57316145 0.36551858 0.57133918
0.27416314 0.52411671 0.17428091
0.30161182 0.51149525 0.34306271
0.18552850 0.56254959 0.13876695
0.12572049 0.59783683 0.26012710
0.61052866 0.58213108 0.34118908
0.63286398 0.49908190 0.47502709
0.64604437 0.71341865 0.34323895
0.69777318 0.76568232 0.46945131
0.38781884 0.47752037 0.39003162
0.33829062 0.46108174 0.55815048
0.46390543 0.55575010 0.35460587
0.59802326 0.36903867 0.46549022
0.60867639 0.38446374 0.65873205
0.61333087 0.25708107 0.33927050
0.19609120 0.49963656 0.37250375
0.21557104 0.57908497 0.33813647
0.24870266 0.54447254 0.14361336
0.25447014 0.37499232 0.33110607
0.29135276 0.37899803 0.23852032
0.23286211 0.38099293 0.22055106
0.10294268 0.46326040 0.16523262
0.11389914 0.43932155 0.27748046
0.15183882 0.41718124 0.19169794
0.16699808 0.58566446 0.09563095
0.09730905 0.58545282 0.28607854
0.36951305 0.56050041 0.25853993
0.35195289 0.59934377 0.40947256
0.46627730 0.42359705 0.40152585
0.44432291 0.45842445 0.25201315
0.33599617 0.37417686 0.43241972
0.40693516 0.38905579 0.51195857
0.30669091 0.47759448 0.54713744
0.35428351 0.49157394 0.60209762
0.48710531 0.57048639 0.30911544
0.46961392 0.57789032 0.41459707
0.64839437 0.63913634 0.57166947
0.68664460 0.61894935 0.48613607
0.62299944 0.62434600 0.31920454
0.55618110 0.57012699 0.57250123
0.53434757 0.54270770 0.46849165
0.54156737 0.62977286 0.48911220
0.60179591 0.82513643 0.46907018
0.60461166 0.78025969 0.57141733
0.57049113 0.75057709 0.48332336
0.65388788 0.75089473 0.30524813
0.69809209 0.80069923 0.51405538
0.65483669 0.41611653 0.35044592
0.68252893 0.40080119 0.50198684
0.53663290 0.28782330 0.40960856
0.57024050 0.36261820 0.29719801
0.53606766 0.41495444 0.57812212
0.55616084 0.29612205 0.58350480
0.61504299 0.43295199 0.67356528
0.63549486 0.35537708 0.67182550
0.63799992 0.26812939 0.29503595
0.62292334 0.21918955 0.38050944
position of ions in cartesian coordinates (Angst):
6.23175210 10.56454260 4.71062865
7.78882560 7.96049980 3.97940835
3.88349100 9.14048400 3.22927815
19.57740510 12.75327700 7.47898815
16.68472860 11.59822020 7.50552525
18.07719900 15.49441260 7.47711930
7.84920900 9.82396540 4.08365160
4.83128940 10.73395980 3.49578060
10.59363690 10.80931100 5.22593730
13.26447630 9.51771240 5.23180830
11.02320390 8.46689460 7.09154295
18.39363240 11.47726480 6.76240110
19.50532260 14.48614040 6.80595270
19.29971370 8.42310580 6.70647690
17.35310400 6.39310740 5.64924900
17.19484350 7.31037160 8.57008770
8.22489420 10.48233420 2.61421365
9.04835460 10.22990500 5.14594065
5.56585500 11.25099180 2.08150425
3.77161470 11.95673660 3.90190650
18.31585980 11.64262160 5.11783620
18.98591940 9.98163800 7.12540635
19.38133110 14.26837300 5.14858425
20.93319540 15.31364640 7.04176965
11.63456520 9.55040740 5.85047430
10.14871860 9.22163480 8.37225720
13.91716290 11.11500200 5.31908805
17.94069780 7.38077340 6.98235330
18.26029170 7.68927480 9.88098075
18.39992610 5.14162140 5.08905750
5.88273600 9.99273120 5.58755625
6.46713120 11.58169940 5.07204705
7.46107980 10.88945080 2.15420040
7.63410420 7.49984640 4.96659105
8.74058280 7.57996060 3.57780480
6.98586330 7.61985860 3.30826590
3.08828040 9.26520800 2.47848930
3.41697420 8.78643100 4.16220690
4.55516460 8.34362480 2.87546910
5.00994240 11.71328920 1.43446425
2.91927150 11.70905640 4.29117810
11.08539150 11.21000820 3.87809895
10.55858670 11.98687540 6.14208840
13.98831900 8.47194100 6.02288775
13.32968730 9.16848900 3.78019725
10.07988510 7.48353720 6.48629580
12.20805480 7.78111580 7.67937855
9.20072730 9.55188960 8.20706160
10.62850530 9.83147880 9.03146430
14.61315930 11.40972780 4.63673160
14.08841760 11.55780640 6.21895605
19.45183110 12.78272680 8.57504205
20.59933800 12.37898700 7.29204105
18.68998320 12.48692000 4.78806810
16.68543300 11.40253980 8.58751845
16.03042710 10.85415400 7.02737475
16.24702110 12.59545720 7.33668300
18.05387730 16.50272860 7.03605270
18.13834980 15.60519380 8.57125995
17.11473390 15.01154180 7.24985040
19.61663640 15.01789460 4.57872195
20.94276270 16.01398460 7.71083070
19.64510070 8.32233060 5.25668880
20.47586790 8.01602380 7.52980260
16.09898700 5.75646600 6.14412840
17.10721500 7.25236400 4.45797015
16.08202980 8.29908880 8.67183180
16.68482520 5.92244100 8.75257200
18.45128970 8.65903980 10.10347920
19.06484580 7.10754160 10.07738250
19.13999760 5.36258780 4.42553925
18.68770020 4.38379100 5.70764160
--------------------------------------------------------------------------------------------------------
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 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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 2384
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) : 0.1448850E+04 (-0.4419510E+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 = 14192.48168252
-Hartree energ DENC = -19710.67756646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84649664
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00150845
eigenvalues EBANDS = -1102.65210763
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.84996571 eV
energy without entropy = 1448.84845726 energy(sigma->0) = 1448.84946289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224159E+04 (-0.1148327E+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 = 14192.48168252
-Hartree energ DENC = -19710.67756646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84649664
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03765774
eigenvalues EBANDS = -2326.84741762
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.69080501 eV
energy without entropy = 224.65314727 energy(sigma->0) = 224.67825243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871819E+03 (-0.5836091E+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 = 14192.48168252
-Hartree energ DENC = -19710.67756646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84649664
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02661381
eigenvalues EBANDS = -2914.01826876
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.49109006 eV
energy without entropy = -362.51770388 energy(sigma->0) = -362.49996133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7090667E+02 (-0.7067707E+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 = 14192.48168252
-Hartree energ DENC = -19710.67756646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84649664
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03943838
eigenvalues EBANDS = -2984.93775861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.39775534 eV
energy without entropy = -433.43719372 energy(sigma->0) = -433.41090147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1589966E+01 (-0.1587260E+01)
number of electron 184.0000019 magnetization
augmentation part 8.2862678 magnetization
Broyden mixing:
rms(total) = 0.42605E+01 rms(broyden)= 0.42581E+01
rms(prec ) = 0.44206E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.48168252
-Hartree energ DENC = -19710.67756646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84649664
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03957721
eigenvalues EBANDS = -2986.52786337
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.98772127 eV
energy without entropy = -435.02729848 energy(sigma->0) = -435.00091367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4593044E+02 (-0.1479397E+02)
number of electron 184.0000019 magnetization
augmentation part 6.3918141 magnetization
Broyden mixing:
rms(total) = 0.20804E+01 rms(broyden)= 0.20796E+01
rms(prec ) = 0.21188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
1.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.48168252
-Hartree energ DENC = -20139.22951670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.14800595
PAW double counting = 10120.66013360 -9975.16784030
entropy T*S EENTRO = 0.05387833
eigenvalues EBANDS = -2532.24532545
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.05727645 eV
energy without entropy = -389.11115478 energy(sigma->0) = -389.07523589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3453636E+01 (-0.1353400E+01)
number of electron 184.0000018 magnetization
augmentation part 6.1004465 magnetization
Broyden mixing:
rms(total) = 0.10386E+01 rms(broyden)= 0.10383E+01
rms(prec ) = 0.10638E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2856
1.2856 1.2856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.48168252
-Hartree energ DENC = -20282.02342601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.34297590
PAW double counting = 15011.68865149 -14866.91674737
entropy T*S EENTRO = 0.03548393
eigenvalues EBANDS = -2393.45396673
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60364067 eV
energy without entropy = -385.63912460 energy(sigma->0) = -385.61546864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1474414E+01 (-0.2059387E+00)
number of electron 184.0000017 magnetization
augmentation part 6.1932398 magnetization
Broyden mixing:
rms(total) = 0.43239E+00 rms(broyden)= 0.43234E+00
rms(prec ) = 0.45144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
2.2597 1.0700 1.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.48168252
-Hartree energ DENC = -20355.13256769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.32712619
PAW double counting = 17219.65785757 -17075.09672723
entropy T*S EENTRO = 0.04739959
eigenvalues EBANDS = -2322.65570367
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12922713 eV
energy without entropy = -384.17662672 energy(sigma->0) = -384.14502699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5612911E+00 (-0.6651500E-01)
number of electron 184.0000016 magnetization
augmentation part 6.1699278 magnetization
Broyden mixing:
rms(total) = 0.12058E+00 rms(broyden)= 0.12038E+00
rms(prec ) = 0.14088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3142
2.3242 1.0623 1.0623 0.8081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.48168252
-Hartree energ DENC = -20437.70246265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.46267515
PAW double counting = 18891.62146474 -18747.35914876
entropy T*S EENTRO = 0.04700601
eigenvalues EBANDS = -2243.36085869
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56793608 eV
energy without entropy = -383.61494209 energy(sigma->0) = -383.58360475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5270226E-01 (-0.4114665E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1585515 magnetization
Broyden mixing:
rms(total) = 0.10092E+00 rms(broyden)= 0.10069E+00
rms(prec ) = 0.11786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2142
2.2718 1.2887 1.0019 1.0019 0.5067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.48168252
-Hartree energ DENC = -20456.38240829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.02546223
PAW double counting = 18995.67123904 -18851.39359076
entropy T*S EENTRO = 0.04695539
eigenvalues EBANDS = -2225.20627954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51523381 eV
energy without entropy = -383.56218921 energy(sigma->0) = -383.53088561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2714219E-01 (-0.1627182E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1582298 magnetization
Broyden mixing:
rms(total) = 0.95525E-01 rms(broyden)= 0.95320E-01
rms(prec ) = 0.11177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0813
2.2725 1.3228 0.9951 0.9951 0.4512 0.4512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.48168252
-Hartree energ DENC = -20467.76266482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.20283561
PAW double counting = 18976.81894850 -18832.49406511
entropy T*S EENTRO = 0.05621915
eigenvalues EBANDS = -2214.03275307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48809162 eV
energy without entropy = -383.54431077 energy(sigma->0) = -383.50683134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1784399E-01 (-0.9107023E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1551867 magnetization
Broyden mixing:
rms(total) = 0.55280E-01 rms(broyden)= 0.55039E-01
rms(prec ) = 0.70802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1510
2.0968 2.0968 1.1246 1.1246 0.8629 0.3754 0.3754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.48168252
-Hartree energ DENC = -20473.06355235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31053542
PAW double counting = 18981.70013616 -18837.36114404
entropy T*S EENTRO = 0.04996434
eigenvalues EBANDS = -2208.82957527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47024763 eV
energy without entropy = -383.52021197 energy(sigma->0) = -383.48690241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2029065E-01 (-0.2031971E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1547886 magnetization
Broyden mixing:
rms(total) = 0.50828E-01 rms(broyden)= 0.50741E-01
rms(prec ) = 0.62681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0915
2.1833 2.1833 1.0862 1.0862 0.7011 0.7011 0.4463 0.3442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.48168252
-Hartree energ DENC = -20493.30258928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64444003
PAW double counting = 18969.30780971 -18824.90520450
entropy T*S EENTRO = 0.04810548
eigenvalues EBANDS = -2188.96590653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44995698 eV
energy without entropy = -383.49806246 energy(sigma->0) = -383.46599214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2282637E-02 (-0.1160376E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1538783 magnetization
Broyden mixing:
rms(total) = 0.38906E-01 rms(broyden)= 0.38735E-01
rms(prec ) = 0.50614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1449
2.5706 2.5706 1.1166 1.1166 0.9455 0.6500 0.6500 0.3421 0.3421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.48168252
-Hartree energ DENC = -20498.77944201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72879832
PAW double counting = 18963.28072081 -18818.87033374
entropy T*S EENTRO = 0.05141324
eigenvalues EBANDS = -2183.58221907
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44767434 eV
energy without entropy = -383.49908758 energy(sigma->0) = -383.46481209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.5219825E-02 (-0.2121337E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1519867 magnetization
Broyden mixing:
rms(total) = 0.26063E-01 rms(broyden)= 0.25942E-01
rms(prec ) = 0.34034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1723
2.9094 2.5616 1.1407 1.1407 1.0213 1.0213 0.6299 0.6299 0.3340 0.3340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.48168252
-Hartree energ DENC = -20515.20506503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.97739830
PAW double counting = 18948.05328740 -18803.61008960
entropy T*S EENTRO = 0.04964045
eigenvalues EBANDS = -2167.43101414
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44245451 eV
energy without entropy = -383.49209496 energy(sigma->0) = -383.45900133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5906806E-02 (-0.9510637E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1482864 magnetization
Broyden mixing:
rms(total) = 0.25431E-01 rms(broyden)= 0.25322E-01
rms(prec ) = 0.30976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1852
3.3628 2.5006 1.2753 1.2753 0.9466 0.9466 0.9081 0.5792 0.5792 0.3315
0.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.48168252
-Hartree energ DENC = -20525.49106534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10938884
PAW double counting = 18938.65013134 -18794.20132699
entropy T*S EENTRO = 0.04964406
eigenvalues EBANDS = -2157.28852134
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44836132 eV
energy without entropy = -383.49800538 energy(sigma->0) = -383.46490934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.7185942E-02 (-0.4957587E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1489320 magnetization
Broyden mixing:
rms(total) = 0.11155E-01 rms(broyden)= 0.11078E-01
rms(prec ) = 0.15586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2501
4.0021 2.4874 1.6229 1.1804 1.1804 0.9229 0.8836 0.8836 0.5877 0.5877
0.3312 0.3312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.48168252
-Hartree energ DENC = -20533.17980516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16267300
PAW double counting = 18920.85557780 -18776.39669233
entropy T*S EENTRO = 0.04924309
eigenvalues EBANDS = -2149.66993177
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45554726 eV
energy without entropy = -383.50479035 energy(sigma->0) = -383.47196162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1070152E-01 (-0.3368067E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1490627 magnetization
Broyden mixing:
rms(total) = 0.10871E-01 rms(broyden)= 0.10839E-01
rms(prec ) = 0.13066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3422
4.8452 2.5115 2.1459 1.2524 1.1025 1.1025 0.9911 0.8329 0.8329 0.5846
0.5846 0.3311 0.3311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.48168252
-Hartree energ DENC = -20541.33964583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21366525
PAW double counting = 18906.09607522 -18761.63189399
entropy T*S EENTRO = 0.05011667
eigenvalues EBANDS = -2141.57795421
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46624878 eV
energy without entropy = -383.51636545 energy(sigma->0) = -383.48295434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.9356142E-02 (-0.1419069E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1489540 magnetization
Broyden mixing:
rms(total) = 0.58556E-02 rms(broyden)= 0.58500E-02
rms(prec ) = 0.71758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3655
5.3759 2.4746 2.4746 1.2071 1.2071 1.0111 1.0111 0.8386 0.8386 0.8412
0.5871 0.5871 0.3311 0.3311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.48168252
-Hartree energ DENC = -20545.63353661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22761911
PAW double counting = 18903.64380430 -18759.17872027
entropy T*S EENTRO = 0.04958021
eigenvalues EBANDS = -2137.30773977
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47560492 eV
energy without entropy = -383.52518513 energy(sigma->0) = -383.49213166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5414197E-02 (-0.4181369E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1488612 magnetization
Broyden mixing:
rms(total) = 0.38256E-02 rms(broyden)= 0.38108E-02
rms(prec ) = 0.48892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4248
5.8413 2.7663 2.4041 1.3507 1.3507 1.1214 1.0706 1.0706 0.8954 0.8954
0.7691 0.5868 0.5868 0.3311 0.3311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.48168252
-Hartree energ DENC = -20547.06630111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22908843
PAW double counting = 18908.05482339 -18763.59049764
entropy T*S EENTRO = 0.04945801
eigenvalues EBANDS = -2135.88097831
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48101912 eV
energy without entropy = -383.53047713 energy(sigma->0) = -383.49750512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7164651E-02 (-0.3776783E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1485339 magnetization
Broyden mixing:
rms(total) = 0.38243E-02 rms(broyden)= 0.38168E-02
rms(prec ) = 0.45968E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4805
6.5644 3.1438 2.3823 1.8767 1.2438 1.2438 0.9573 0.9573 0.9462 0.9462
0.7948 0.7948 0.5876 0.5876 0.3311 0.3311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.48168252
-Hartree energ DENC = -20548.32656958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22179768
PAW double counting = 18914.45445670 -18769.99035503
entropy T*S EENTRO = 0.04977689
eigenvalues EBANDS = -2134.62067855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48818377 eV
energy without entropy = -383.53796066 energy(sigma->0) = -383.50477607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3876238E-02 (-0.1826311E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1484062 magnetization
Broyden mixing:
rms(total) = 0.15239E-02 rms(broyden)= 0.15112E-02
rms(prec ) = 0.20123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5221
7.1292 3.4412 2.2416 2.2416 1.2176 1.2176 1.0299 1.0299 0.9341 0.9341
0.9647 0.8283 0.8283 0.5876 0.5876 0.3311 0.3311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.48168252
-Hartree energ DENC = -20548.96821858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21594459
PAW double counting = 18917.20903512 -18772.74462938
entropy T*S EENTRO = 0.04948757
eigenvalues EBANDS = -2133.97706745
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49206001 eV
energy without entropy = -383.54154758 energy(sigma->0) = -383.50855587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2411792E-02 (-0.1082570E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1485077 magnetization
Broyden mixing:
rms(total) = 0.93221E-03 rms(broyden)= 0.93093E-03
rms(prec ) = 0.12775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5559
7.4309 3.8003 2.3580 2.3580 1.3074 1.3074 1.0835 1.0835 1.0461 1.0461
0.8582 0.8582 0.8157 0.8157 0.5876 0.5876 0.3311 0.3311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.48168252
-Hartree energ DENC = -20549.22887167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21056086
PAW double counting = 18917.20987792 -18772.74500377
entropy T*S EENTRO = 0.04954708
eigenvalues EBANDS = -2133.71397033
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49447180 eV
energy without entropy = -383.54401888 energy(sigma->0) = -383.51098750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1677563E-02 (-0.7299453E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1484634 magnetization
Broyden mixing:
rms(total) = 0.10384E-02 rms(broyden)= 0.10368E-02
rms(prec ) = 0.12244E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6137
7.8357 4.3230 2.5395 2.5395 1.4703 1.4703 1.0918 1.0918 1.0701 1.0701
0.8778 0.8778 0.9355 0.8145 0.8145 0.5875 0.5875 0.3311 0.3311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.48168252
-Hartree energ DENC = -20549.38933162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20875028
PAW double counting = 18917.35838026 -18772.89367412
entropy T*S EENTRO = 0.04950839
eigenvalues EBANDS = -2133.55317067
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49614937 eV
energy without entropy = -383.54565776 energy(sigma->0) = -383.51265216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.8960540E-03 (-0.3686756E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1484394 magnetization
Broyden mixing:
rms(total) = 0.54667E-03 rms(broyden)= 0.54201E-03
rms(prec ) = 0.67005E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6581
8.2259 4.9998 2.6374 2.6374 1.7522 1.3875 1.1220 1.1220 1.0812 1.0812
0.8854 0.8854 0.9268 0.9268 0.8270 0.8270 0.5875 0.5875 0.3311 0.3311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.48168252
-Hartree energ DENC = -20549.47395934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20739739
PAW double counting = 18916.79170057 -18772.32703802
entropy T*S EENTRO = 0.04955976
eigenvalues EBANDS = -2133.46809389
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49704542 eV
energy without entropy = -383.54660518 energy(sigma->0) = -383.51356534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3748156E-03 (-0.1269209E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1484132 magnetization
Broyden mixing:
rms(total) = 0.26976E-03 rms(broyden)= 0.26940E-03
rms(prec ) = 0.35102E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6735
8.4042 5.2364 2.8677 2.5243 2.0009 1.2927 1.2927 1.1230 1.1230 1.1516
1.1516 0.3311 0.3311 0.5875 0.5875 0.8925 0.8925 0.8521 0.8521 0.8249
0.8249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.48168252
-Hartree energ DENC = -20549.51021967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20715114
PAW double counting = 18916.59965476 -18772.13509807
entropy T*S EENTRO = 0.04953937
eigenvalues EBANDS = -2133.43183589
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49742023 eV
energy without entropy = -383.54695960 energy(sigma->0) = -383.51393336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1596724E-03 (-0.4700374E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1484183 magnetization
Broyden mixing:
rms(total) = 0.20134E-03 rms(broyden)= 0.20081E-03
rms(prec ) = 0.25821E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7036
8.4899 5.5637 3.0161 2.5997 2.0032 1.5582 1.5582 1.2260 1.2260 1.0593
1.0593 0.3311 0.3311 0.5875 0.5875 0.8919 0.8919 0.9648 0.9648 0.8542
0.8542 0.8598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.48168252
-Hartree energ DENC = -20549.52943193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20714128
PAW double counting = 18916.36385603 -18771.89924594
entropy T*S EENTRO = 0.04954031
eigenvalues EBANDS = -2133.41282778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49757991 eV
energy without entropy = -383.54712022 energy(sigma->0) = -383.51409334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1231674E-03 (-0.4324850E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1484405 magnetization
Broyden mixing:
rms(total) = 0.21387E-03 rms(broyden)= 0.21345E-03
rms(prec ) = 0.24175E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7242
8.6105 5.8717 3.4424 2.5102 2.3533 1.6773 1.2133 1.2133 1.2787 1.2787
1.0998 1.0998 0.3311 0.3311 0.5875 0.5875 0.8939 0.8939 0.8985 0.8985
0.9077 0.8389 0.8389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.48168252
-Hartree energ DENC = -20549.53824999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20685569
PAW double counting = 18916.23268570 -18771.76800303
entropy T*S EENTRO = 0.04952635
eigenvalues EBANDS = -2133.40390591
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49770307 eV
energy without entropy = -383.54722942 energy(sigma->0) = -383.51421186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4244631E-04 (-0.1773323E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1484348 magnetization
Broyden mixing:
rms(total) = 0.11586E-03 rms(broyden)= 0.11575E-03
rms(prec ) = 0.13519E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7512
8.6698 6.1440 3.8273 2.5412 2.3944 1.5030 1.5030 1.4252 1.4252 1.3662
0.3311 0.3311 0.5875 0.5875 1.0491 1.0491 1.0656 1.0656 0.8912 0.8912
0.8471 0.8471 0.8730 0.8126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.48168252
-Hartree energ DENC = -20549.55171501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20707849
PAW double counting = 18916.30135052 -18771.83670538
entropy T*S EENTRO = 0.04953194
eigenvalues EBANDS = -2133.39067420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49774552 eV
energy without entropy = -383.54727746 energy(sigma->0) = -383.51425617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2629691E-04 (-0.1788686E-06)
number of electron 184.0000017 magnetization
augmentation part 6.1484103 magnetization
Broyden mixing:
rms(total) = 0.13948E-03 rms(broyden)= 0.13925E-03
rms(prec ) = 0.15020E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7530
8.7017 6.4716 4.0833 2.6416 2.4558 1.6306 1.6306 1.2678 1.2678 1.2962
1.2962 0.3311 0.3311 0.5875 0.5875 1.0374 1.0374 0.8902 0.8902 0.8804
0.8804 0.9488 0.9488 0.8658 0.8658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.48168252
-Hartree energ DENC = -20549.56206391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20723193
PAW double counting = 18916.31023673 -18771.84563032
entropy T*S EENTRO = 0.04953894
eigenvalues EBANDS = -2133.38047331
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49777182 eV
energy without entropy = -383.54731076 energy(sigma->0) = -383.51428480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9814477E-05 (-0.5155771E-07)
number of electron 184.0000017 magnetization
augmentation part 6.1484103 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14192.48168252
-Hartree energ DENC = -20549.56195479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20709390
PAW double counting = 18916.29047523 -18771.82583358
entropy T*S EENTRO = 0.04953876
eigenvalues EBANDS = -2133.38048926
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49778163 eV
energy without entropy = -383.54732039 energy(sigma->0) = -383.51429455
--------------------------------------------------------------------------------------------------------
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 -57.5807 2 -57.4185 3 -57.9654 4 -57.6512 5 -57.5700
6 -58.0324 7 -93.0615 8 -93.5189 9 -93.0569 10 -92.7916
11 -92.7715 12 -93.1801 13 -93.5822 14 -93.1306 15 -92.8329
16 -92.8078 17 -79.3637 18 -79.7119 19 -80.4296 20 -80.2404
21 -79.5214 22 -79.8031 23 -80.5056 24 -80.3007 25 -71.9799
26 -72.2255 27 -72.2477 28 -71.9410 29 -72.1580 30 -72.3295
31 -41.6997 32 -41.6034 33 -43.4089 34 -41.2154 35 -41.1701
36 -41.2773 37 -41.7639 38 -41.7974 39 -41.7310 40 -44.7525
41 -44.6829 42 -39.7557 43 -39.7335 44 -39.7003 45 -39.7623
46 -39.7185 47 -39.7985 48 -42.9224 49 -42.9322 50 -42.9061
51 -42.9657 52 -41.7718 53 -41.6857 54 -43.5541 55 -41.3924
56 -41.3307 57 -41.4692 58 -41.8266 59 -41.8563 60 -41.8035
61 -44.8256 62 -44.7480 63 -39.9287 64 -39.8256 65 -39.8551
66 -39.8419 67 -39.7554 68 -39.8295 69 -42.9441 70 -42.9633
71 -43.0302 72 -43.0356
E-fermi : -5.1872 XC(G=0): -1.0352 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0678 2.00000
2 -25.0040 2.00000
3 -24.5207 2.00000
4 -24.4462 2.00000
5 -24.1600 2.00000
6 -24.0595 2.00000
7 -23.6503 2.00000
8 -23.5274 2.00000
9 -20.5181 2.00000
10 -20.5141 2.00000
11 -20.3346 2.00000
12 -20.3229 2.00000
13 -19.5562 2.00000
14 -19.5411 2.00000
15 -17.3042 2.00000
16 -17.2251 2.00000
17 -16.8145 2.00000
18 -16.6970 2.00000
19 -16.4079 2.00000
20 -16.2721 2.00000
21 -13.7156 2.00000
22 -13.5899 2.00000
23 -13.3723 2.00000
24 -13.2293 2.00000
25 -12.8094 2.00000
26 -12.7682 2.00000
27 -12.5665 2.00000
28 -12.5079 2.00000
29 -12.2744 2.00000
30 -12.1343 2.00000
31 -11.7095 2.00000
32 -11.6230 2.00000
33 -11.4366 2.00000
34 -11.3523 2.00000
35 -11.3460 2.00000
36 -11.3036 2.00000
37 -10.5606 2.00000
38 -10.5177 2.00000
39 -10.2510 2.00000
40 -10.1736 2.00000
41 -10.0169 2.00000
42 -9.9213 2.00000
43 -9.8605 2.00000
44 -9.7815 2.00000
45 -9.6601 2.00000
46 -9.6391 2.00000
47 -9.5502 2.00000
48 -9.5024 2.00000
49 -9.4527 2.00000
50 -9.3854 2.00000
51 -9.2827 2.00000
52 -9.1835 2.00000
53 -9.1536 2.00000
54 -9.0972 2.00000
55 -9.0790 2.00000
56 -8.9424 2.00000
57 -8.8073 2.00000
58 -8.7153 2.00000
59 -8.6410 2.00000
60 -8.6294 2.00000
61 -8.4783 2.00000
62 -8.4443 2.00000
63 -8.2279 2.00000
64 -8.1874 2.00000
65 -8.1073 2.00000
66 -8.0691 2.00000
67 -7.9302 2.00000
68 -7.9222 2.00000
69 -7.8642 2.00000
70 -7.7878 2.00000
71 -7.5460 2.00000
72 -7.4651 2.00000
73 -7.4411 2.00000
74 -7.3478 2.00000
75 -7.2062 2.00000
76 -7.1148 2.00000
77 -7.0701 2.00000
78 -7.0333 2.00000
79 -6.8801 2.00000
80 -6.8515 2.00000
81 -6.7768 2.00000
82 -6.7291 2.00000
83 -6.7115 2.00000
84 -6.5628 2.00000
85 -6.1000 2.00000
86 -6.0477 2.00000
87 -5.9497 2.00000
88 -5.8941 2.00001
89 -5.3968 2.05883
90 -5.3818 2.04425
91 -5.3510 1.98941
92 -5.3238 1.90751
93 -0.8355 -0.00000
94 -0.7622 -0.00000
95 -0.3740 -0.00000
96 -0.3261 -0.00000
97 -0.2011 -0.00000
98 -0.1101 -0.00000
99 -0.0500 -0.00000
100 -0.0276 -0.00000
101 0.1470 0.00000
102 0.2457 0.00000
103 0.2852 0.00000
104 0.3397 0.00000
105 0.3799 0.00000
106 0.4051 0.00000
107 0.5181 0.00000
108 0.5275 0.00000
109 0.5521 0.00000
110 0.6089 0.00000
111 0.6427 0.00000
112 0.6623 0.00000
113 0.6744 0.00000
114 0.7024 0.00000
115 0.7495 0.00000
116 0.7702 0.00000
117 0.8030 0.00000
118 0.8181 0.00000
119 0.8349 0.00000
120 0.8496 0.00000
121 0.9053 0.00000
122 0.9214 0.00000
123 0.9259 0.00000
124 1.0466 0.00000
125 1.0535 0.00000
126 1.0820 0.00000
127 1.0953 0.00000
128 1.1155 0.00000
129 1.1583 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
10.180 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.001 -0.006 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.434
-0.004 -0.006 8.446 -0.003 0.005 -18.662 0.005 -0.009
-0.010 -0.013 -0.003 8.441 -0.002 0.005 -18.653 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.640
total augmentation occupancy for first ion, spin component: 1
7.248 -3.071 0.101 0.202 -0.039 0.015 0.031 -0.006
-3.071 1.328 -0.077 -0.159 0.037 -0.008 -0.017 0.004
0.101 -0.077 1.590 -0.001 -0.004 0.137 -0.003 0.005
0.202 -0.159 -0.001 1.586 0.001 -0.003 0.131 -0.002
-0.039 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -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 5020.26478 3841.54950 5330.65456 625.39432 -454.59527 1358.43365
Hartree 7005.19337 5972.58277 7571.78917 527.50059 -382.03524 1313.23051
E(xc) -723.83242 -724.09577 -723.90115 0.27567 -0.29285 -0.07398
Local -14017.01866-11802.94646-14869.81865 -1145.36203 814.97314 -2673.83296
n-local -65.41798 -63.00985 -64.70251 -0.09562 -0.37993 -1.62973
augment 10.96526 10.19897 10.07616 -0.34467 1.46847 -0.03451
Kinetic 2746.21596 2742.08960 2721.77065 -7.26607 20.78937 3.87062
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8669345 -10.8684899 -11.3690191 0.1021853 -0.0723020 -0.0363992
in kB -1.9345285 -1.9348053 -2.0239094 0.0181910 -0.0128712 -0.0064798
external PRESSURE = -1.9644144 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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-.371E+02 -.903E+02 -.711E+02 0.374E+02 0.964E+02 0.768E+02 -.331E+00 -.606E+01 -.569E+01 -.931E-05 -.932E-04 -.416E-04
-.464E+02 0.150E+02 0.512E+02 0.471E+02 -.152E+02 -.542E+02 -.728E+00 0.156E+00 0.299E+01 0.163E-04 -.811E-05 -.187E-04
-.711E+02 0.256E+02 -.192E+02 0.735E+02 -.264E+02 0.209E+02 -.243E+01 0.837E+00 -.171E+01 0.227E-04 -.163E-04 -.423E-04
0.374E+02 0.436E+02 -.258E+00 -.400E+02 -.449E+02 0.125E+01 0.263E+01 0.133E+01 -.985E+00 -.916E-05 -.663E-06 -.144E-04
0.706E+01 0.125E+01 0.522E+02 -.760E+01 0.554E+00 -.547E+02 0.542E+00 -.179E+01 0.249E+01 -.264E-05 0.341E-06 -.510E-05
0.374E+02 -.280E+01 -.277E+02 -.397E+02 0.482E+01 0.280E+02 0.231E+01 -.202E+01 -.214E+00 -.479E-04 0.182E-04 -.375E-04
0.185E+02 0.570E+02 -.251E+02 -.196E+02 -.599E+02 0.255E+02 0.109E+01 0.287E+01 -.409E+00 -.178E-04 -.257E-04 -.613E-04
-.279E+02 -.583E+02 -.550E+02 0.292E+02 0.654E+02 0.568E+02 -.130E+01 -.696E+01 -.168E+01 0.221E-04 0.129E-03 0.818E-05
-.758E+02 0.576E+02 -.449E+02 0.817E+02 -.619E+02 0.464E+02 -.575E+01 0.423E+01 -.150E+01 0.104E-03 -.667E-04 -.186E-04
-.702E+02 0.117E+02 0.647E+02 0.753E+02 -.101E+02 -.694E+02 -.514E+01 -.152E+01 0.476E+01 -.800E-05 0.288E-04 0.311E-04
-.350E+02 0.831E+02 -.329E+02 0.369E+02 -.883E+02 0.371E+02 -.194E+01 0.536E+01 -.427E+01 -.828E-05 0.536E-04 -.403E-05
-----------------------------------------------------------------------------------------------
0.397E+02 -.590E+02 -.326E+02 0.313E-12 0.384E-12 0.277E-12 -.396E+02 0.590E+02 0.326E+02 0.525E-03 -.396E-03 -.172E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23175 10.56454 4.71063 0.006144 0.001859 -0.008546
7.78883 7.96050 3.97941 0.007550 -0.004715 0.004831
3.88349 9.14048 3.22928 0.005924 0.001263 0.001996
19.57741 12.75328 7.47899 0.005391 0.018138 0.001063
16.68473 11.59822 7.50553 -0.006171 0.023168 -0.007714
18.07720 15.49441 7.47712 -0.003736 0.000251 -0.004319
7.84921 9.82397 4.08365 -0.032310 -0.011199 -0.024542
4.83129 10.73396 3.49578 -0.006257 0.003944 0.000792
10.59364 10.80931 5.22594 -0.031238 0.008061 0.000891
13.26448 9.51771 5.23181 0.009609 -0.013898 -0.018754
11.02320 8.46689 7.09154 0.008253 -0.027744 -0.005188
18.39363 11.47726 6.76240 0.019706 -0.036508 0.027303
19.50532 14.48614 6.80595 0.008159 -0.014238 0.002250
19.29971 8.42311 6.70648 0.030193 0.027119 0.072957
17.35310 6.39311 5.64925 -0.020148 0.100408 0.095423
17.19484 7.31037 8.57009 0.179102 0.083448 0.268811
8.22489 10.48233 2.61421 0.007221 -0.014243 -0.001856
9.04835 10.22991 5.14594 0.055399 0.021023 0.020041
5.56585 11.25099 2.08150 0.000294 0.001071 0.000122
3.77161 11.95674 3.90191 -0.000039 -0.001240 0.004062
18.31586 11.64262 5.11784 -0.010323 0.006555 -0.001995
18.98592 9.98164 7.12541 -0.001268 0.024981 -0.016930
19.38133 14.26837 5.14858 0.006783 0.012104 -0.005126
20.93320 15.31365 7.04177 0.003440 -0.006117 -0.013996
11.63457 9.55041 5.85047 0.000960 0.014739 -0.014082
10.14872 9.22163 8.37226 0.008515 0.018416 0.024183
13.91716 11.11500 5.31909 -0.009775 -0.007109 -0.020496
17.94070 7.38077 6.98235 -0.033835 -0.076666 -0.164714
18.26029 7.68927 9.88098 -0.383406 -0.086458 -0.257403
18.39993 5.14162 5.08906 0.097040 -0.110292 0.006949
5.88274 9.99273 5.58756 0.001064 0.001160 0.004424
6.46713 11.58170 5.07205 0.000177 -0.002818 -0.002240
7.46108 10.88945 2.15420 -0.005463 -0.002664 -0.001860
7.63410 7.49985 4.96659 -0.004715 -0.002079 0.000506
8.74058 7.57996 3.57780 -0.006949 -0.003123 0.002069
6.98586 7.61986 3.30827 -0.004885 -0.002641 -0.001383
3.08828 9.26521 2.47849 -0.001744 0.002669 -0.003642
3.41697 8.78643 4.16221 -0.002470 0.002439 -0.001985
4.55516 8.34362 2.87547 -0.005378 -0.000898 -0.000804
5.00994 11.71329 1.43446 -0.002563 0.002583 -0.001077
2.91927 11.70906 4.29118 0.005035 -0.002964 -0.001290
11.08539 11.21001 3.87810 0.002084 0.001300 0.004333
10.55859 11.98688 6.14209 -0.002414 -0.012043 -0.003444
13.98832 8.47194 6.02289 -0.003933 0.010321 -0.012444
13.32969 9.16849 3.78020 -0.011975 -0.008030 0.011759
10.07989 7.48354 6.48630 -0.000861 -0.000407 -0.000292
12.20805 7.78112 7.67938 -0.005328 0.003084 -0.000860
9.20073 9.55189 8.20706 -0.010806 -0.001659 -0.004696
10.62851 9.83148 9.03146 -0.011566 -0.010913 -0.012641
14.61316 11.40973 4.63673 -0.006637 -0.007394 0.000433
14.08842 11.55781 6.21896 -0.020321 0.009589 -0.012362
19.45183 12.78273 8.57504 0.007746 0.002766 -0.001104
20.59934 12.37899 7.29204 0.016352 0.004278 0.000117
18.68998 12.48692 4.78807 -0.003150 -0.001758 0.001400
16.68543 11.40254 8.58752 0.018002 0.003751 0.021953
16.03043 10.85415 7.02737 0.005510 -0.011038 0.019445
16.24702 12.59546 7.33668 0.008906 -0.023138 0.008703
18.05388 16.50273 7.03605 0.000051 0.007065 -0.001590
18.13835 15.60519 8.57126 0.005252 0.001417 -0.001612
17.11473 15.01154 7.24985 0.002364 -0.000015 -0.000572
19.61664 15.01789 4.57872 0.000025 -0.009154 0.005029
20.94276 16.01398 7.71083 0.002027 0.022747 0.019304
19.64510 8.32233 5.25669 -0.000288 -0.005697 -0.024049
20.47587 8.01602 7.52980 -0.006672 0.001269 -0.013793
16.09899 5.75647 6.14413 0.001747 0.002915 0.002806
17.10721 7.25236 4.45797 -0.000829 0.009535 -0.004574
16.08203 8.29909 8.67183 -0.020832 -0.002120 -0.001261
16.68483 5.92244 8.75257 -0.013638 -0.027984 -0.004126
18.45129 8.65904 10.10348 0.043631 0.141224 0.038886
19.06485 7.10754 10.07738 0.179943 -0.105021 0.045396
19.14000 5.36259 4.42554 -0.033221 -0.003667 0.017204
18.68770 4.38379 5.70764 -0.034450 0.060990 -0.056081
-----------------------------------------------------------------------------------
total drift: 0.015791 -0.037751 0.018761
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4977816325 eV
energy without entropy= -383.5473203915 energy(sigma->0) = -383.51429455
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.494 0.013 2.178
5 0.673 1.506 0.017 2.196
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.334 1.961
8 0.672 0.958 0.317 1.948
9 0.677 0.960 0.265 1.903
10 0.678 0.983 0.238 1.900
11 0.679 0.981 0.235 1.896
12 0.666 0.961 0.335 1.962
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.915
15 0.679 0.981 0.235 1.895
16 0.679 0.978 0.235 1.892
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.977 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.195 0.006 3.174
26 0.964 2.234 0.014 3.212
27 0.964 2.235 0.014 3.213
28 0.975 2.195 0.006 3.176
29 0.961 2.241 0.014 3.216
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
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 0.155 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 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
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 0.160 0.004 0.000 0.164
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 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
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 0.152
68 0.152 0.001 0.000 0.153
69 0.162 0.004 0.000 0.166
70 0.163 0.004 0.000 0.167
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. 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): 708.418
User time (sec): 639.760
System time (sec): 68.658
Elapsed time (sec): 711.018
Maximum memory used (kb): 1295284.
Average memory used (kb): N/A
Minor page faults: 370609
Major page faults: 0
Voluntary context switches: 12527