./iterations/neb0_image05_iter20_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 02:24:02
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 0.213 0.527 0.323- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.265 0.397 0.274- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.135 0.456 0.224- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.648 0.639 0.490- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.552 0.581 0.493- 56 1.10 57 1.10 55 1.10 12 1.86
6 0.597 0.776 0.490- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.267 0.490 0.281- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.166 0.536 0.242- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.358 0.540 0.357- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.447 0.475 0.357- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.373 0.422 0.481- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.608 0.575 0.443- 22 1.65 21 1.65 5 1.86 4 1.88
13 0.645 0.725 0.445- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.638 0.422 0.439- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.573 0.321 0.368- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.568 0.367 0.564- 68 1.49 67 1.50 29 1.71 28 1.77
17 0.279 0.523 0.183- 33 0.98 7 1.65
18 0.307 0.511 0.352- 9 1.65 7 1.65
19 0.191 0.562 0.147- 40 0.97 8 1.68
20 0.131 0.597 0.269- 41 0.97 8 1.67
21 0.605 0.583 0.333- 54 0.98 12 1.65
22 0.628 0.500 0.466- 14 1.64 12 1.65
23 0.641 0.714 0.335- 61 0.97 13 1.68
24 0.693 0.767 0.461- 62 0.97 13 1.67
25 0.393 0.476 0.399- 10 1.74 9 1.75 11 1.76
26 0.344 0.460 0.567- 49 1.02 48 1.02 11 1.73
27 0.468 0.555 0.361- 51 1.02 50 1.02 10 1.73
28 0.593 0.370 0.456- 14 1.74 15 1.75 16 1.77
29 0.603 0.385 0.650- 69 1.02 70 1.02 16 1.71
30 0.608 0.258 0.331- 72 1.02 71 1.02 15 1.73
31 0.201 0.499 0.381- 1 1.10
32 0.221 0.578 0.347- 1 1.10
33 0.254 0.543 0.152- 17 0.98
34 0.260 0.374 0.340- 2 1.10
35 0.297 0.378 0.247- 2 1.10
36 0.238 0.380 0.229- 2 1.10
37 0.108 0.462 0.174- 3 1.10
38 0.119 0.438 0.286- 3 1.10
39 0.157 0.416 0.200- 3 1.10
40 0.172 0.585 0.104- 19 0.97
41 0.103 0.584 0.295- 20 0.97
42 0.375 0.559 0.267- 9 1.49
43 0.357 0.598 0.418- 9 1.49
44 0.472 0.423 0.410- 10 1.50
45 0.450 0.457 0.260- 10 1.49
46 0.341 0.373 0.441- 11 1.49
47 0.412 0.388 0.520- 11 1.49
48 0.312 0.477 0.556- 26 1.02
49 0.360 0.491 0.611- 26 1.02
50 0.492 0.569 0.317- 27 1.02
51 0.474 0.577 0.422- 27 1.02
52 0.643 0.640 0.563- 4 1.10
53 0.682 0.620 0.478- 4 1.10
54 0.618 0.625 0.311- 21 0.98
55 0.551 0.571 0.565- 5 1.10
56 0.530 0.543 0.461- 5 1.10
57 0.537 0.631 0.481- 5 1.10
58 0.597 0.826 0.461- 6 1.10
59 0.599 0.781 0.563- 6 1.10
60 0.565 0.752 0.475- 6 1.10
61 0.649 0.752 0.297- 23 0.97
62 0.693 0.802 0.506- 24 0.97
63 0.650 0.417 0.342- 14 1.50
64 0.677 0.402 0.493- 14 1.49
65 0.531 0.289 0.401- 15 1.49
66 0.565 0.364 0.289- 15 1.49
67 0.531 0.416 0.570- 16 1.50
68 0.551 0.297 0.575- 16 1.49
69 0.610 0.434 0.665- 29 1.02
70 0.630 0.356 0.663- 29 1.02
71 0.633 0.269 0.287- 30 1.02
72 0.618 0.220 0.372- 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)
0.212949100 0.527281900 0.322500920
0.264891290 0.397094940 0.273709130
0.134702260 0.456018720 0.223798220
0.647505640 0.638728860 0.490097320
0.551601410 0.581271930 0.493054240
0.597340340 0.775669950 0.490019690
0.266859010 0.490281680 0.280732960
0.166246780 0.535705970 0.241534950
0.358270100 0.539508940 0.356778450
0.447116280 0.474660930 0.356852150
0.372645740 0.422302640 0.481304770
0.608227620 0.574910980 0.442568440
0.644915500 0.725242940 0.445207290
0.638153180 0.422120590 0.438710450
0.573214900 0.320789560 0.368314720
0.568124530 0.366607150 0.563508170
0.279451840 0.523274260 0.182882120
0.306818460 0.510606260 0.351681910
0.190711120 0.561647980 0.147236840
0.130891180 0.596807330 0.268537200
0.605204500 0.583141110 0.333025070
0.627536000 0.499984650 0.466494230
0.640581960 0.714443180 0.334805190
0.692560770 0.766593580 0.460884190
0.392842500 0.476473200 0.398545670
0.343529750 0.460174990 0.566700290
0.467987500 0.555122170 0.361347860
0.592765950 0.369806970 0.456458600
0.603259930 0.385335980 0.649765010
0.608186290 0.257871820 0.330772530
0.201324030 0.498660520 0.380974620
0.220796170 0.578127230 0.346660220
0.253957640 0.543493560 0.152125350
0.259734360 0.374078630 0.339523350
0.296606060 0.378046650 0.246964790
0.238109950 0.380013680 0.229001530
0.108189460 0.462262920 0.173746580
0.119158950 0.438313140 0.285990750
0.157095950 0.416211280 0.200176450
0.172200950 0.584718120 0.104040820
0.102506520 0.584470760 0.294594430
0.374694010 0.559468130 0.266965520
0.357193930 0.598333790 0.417862300
0.471506700 0.422990030 0.409883730
0.449562260 0.457207750 0.260154270
0.341225950 0.373232150 0.440939340
0.412162410 0.388133940 0.520422940
0.311910980 0.476679680 0.555640030
0.359547990 0.490616270 0.610625590
0.492144910 0.569358210 0.317406490
0.473650900 0.577045320 0.421539230
0.643166730 0.640072800 0.563112150
0.681510740 0.619909400 0.477662750
0.617732790 0.625232440 0.310843480
0.551314670 0.571284090 0.565232720
0.530479830 0.543259630 0.461155880
0.536587900 0.630669970 0.480950250
0.596571460 0.826093330 0.460593770
0.599383980 0.781199270 0.562962130
0.565273300 0.751537340 0.474827850
0.648636890 0.751800970 0.296823570
0.692885710 0.801629940 0.505565690
0.649616920 0.417074930 0.341869040
0.677267480 0.401799950 0.493417070
0.531457350 0.288741380 0.401127440
0.565048090 0.363515230 0.288807680
0.530816420 0.416033490 0.569679740
0.550889090 0.297103100 0.574973180
0.609839320 0.433862330 0.665128880
0.630288090 0.356298780 0.663326470
0.632817310 0.269083270 0.286602900
0.617722250 0.220158400 0.372078580
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)
0.21294910 0.52728190 0.32250092
0.26489129 0.39709494 0.27370913
0.13470226 0.45601872 0.22379822
0.64750564 0.63872886 0.49009732
0.55160141 0.58127193 0.49305424
0.59734034 0.77566995 0.49001969
0.26685901 0.49028168 0.28073296
0.16624678 0.53570597 0.24153495
0.35827010 0.53950894 0.35677845
0.44711628 0.47466093 0.35685215
0.37264574 0.42230264 0.48130477
0.60822762 0.57491098 0.44256844
0.64491550 0.72524294 0.44520729
0.63815318 0.42212059 0.43871045
0.57321490 0.32078956 0.36831472
0.56812453 0.36660715 0.56350817
0.27945184 0.52327426 0.18288212
0.30681846 0.51060626 0.35168191
0.19071112 0.56164798 0.14723684
0.13089118 0.59680733 0.26853720
0.60520450 0.58314111 0.33302507
0.62753600 0.49998465 0.46649423
0.64058196 0.71444318 0.33480519
0.69256077 0.76659358 0.46088419
0.39284250 0.47647320 0.39854567
0.34352975 0.46017499 0.56670029
0.46798750 0.55512217 0.36134786
0.59276595 0.36980697 0.45645860
0.60325993 0.38533598 0.64976501
0.60818629 0.25787182 0.33077253
0.20132403 0.49866052 0.38097462
0.22079617 0.57812723 0.34666022
0.25395764 0.54349356 0.15212535
0.25973436 0.37407863 0.33952335
0.29660606 0.37804665 0.24696479
0.23810995 0.38001368 0.22900153
0.10818946 0.46226292 0.17374658
0.11915895 0.43831314 0.28599075
0.15709595 0.41621128 0.20017645
0.17220095 0.58471812 0.10404082
0.10250652 0.58447076 0.29459443
0.37469401 0.55946813 0.26696552
0.35719393 0.59833379 0.41786230
0.47150670 0.42299003 0.40988373
0.44956226 0.45720775 0.26015427
0.34122595 0.37323215 0.44093934
0.41216241 0.38813394 0.52042294
0.31191098 0.47667968 0.55564003
0.35954799 0.49061627 0.61062559
0.49214491 0.56935821 0.31740649
0.47365090 0.57704532 0.42153923
0.64316673 0.64007280 0.56311215
0.68151074 0.61990940 0.47766275
0.61773279 0.62523244 0.31084348
0.55131467 0.57128409 0.56523272
0.53047983 0.54325963 0.46115588
0.53658790 0.63066997 0.48095025
0.59657146 0.82609333 0.46059377
0.59938398 0.78119927 0.56296213
0.56527330 0.75153734 0.47482785
0.64863689 0.75180097 0.29682357
0.69288571 0.80162994 0.50556569
0.64961692 0.41707493 0.34186904
0.67726748 0.40179995 0.49341707
0.53145735 0.28874138 0.40112744
0.56504809 0.36351523 0.28880768
0.53081642 0.41603349 0.56967974
0.55088909 0.29710310 0.57497318
0.60983932 0.43386233 0.66512888
0.63028809 0.35629878 0.66332647
0.63281731 0.26908327 0.28660290
0.61772225 0.22015840 0.37207858
position of ions in cartesian coordinates (Angst):
6.38847300 10.54563800 4.83751380
7.94673870 7.94189880 4.10563695
4.04106780 9.12037440 3.35697330
19.42516920 12.77457720 7.35145980
16.54804230 11.62543860 7.39581360
17.92021020 15.51339900 7.35029535
8.00577030 9.80563360 4.21099440
4.98740340 10.71411940 3.62302425
10.74810300 10.79017880 5.35167675
13.41348840 9.49321860 5.35278225
11.17937220 8.44605280 7.21957155
18.24682860 11.49821960 6.63852660
19.34746500 14.50485880 6.67810935
19.14459540 8.44241180 6.58065675
17.19644700 6.41579120 5.52472080
17.04373590 7.33214300 8.45262255
8.38355520 10.46548520 2.74323180
9.20455380 10.21212520 5.27522865
5.72133360 11.23295960 2.20855260
3.92673540 11.93614660 4.02805800
18.15613500 11.66282220 4.99537605
18.82608000 9.99969300 6.99741345
19.21745880 14.28886360 5.02207785
20.77682310 15.33187160 6.91326285
11.78527500 9.52946400 5.97818505
10.30589250 9.20349980 8.50050435
14.03962500 11.10244340 5.42021790
17.78297850 7.39613940 6.84687900
18.09779790 7.70671960 9.74647515
18.24558870 5.15743640 4.96158795
6.03972090 9.97321040 5.71461930
6.62388510 11.56254460 5.19990330
7.61872920 10.86987120 2.28188025
7.79203080 7.48157260 5.09285025
8.89818180 7.56093300 3.70447185
7.14329850 7.60027360 3.43502295
3.24568380 9.24525840 2.60619870
3.57476850 8.76626280 4.28986125
4.71287850 8.32422560 3.00264675
5.16602850 11.69436240 1.56061230
3.07519560 11.68941520 4.41891645
11.24082030 11.18936260 4.00448280
10.71581790 11.96667580 6.26793450
14.14520100 8.45980060 6.14825595
13.48686780 9.14415500 3.90231405
10.23677850 7.46464300 6.61409010
12.36487230 7.76267880 7.80634410
9.35732940 9.53359360 8.33460045
10.78643970 9.81232540 9.15938385
14.76434730 11.38716420 4.76109735
14.20952700 11.54090640 6.32308845
19.29500190 12.80145600 8.44668225
20.44532220 12.39818800 7.16494125
18.53198370 12.50464880 4.66265220
16.53944010 11.42568180 8.47849080
15.91439490 10.86519260 6.91733820
16.09763700 12.61339940 7.21425375
17.89714380 16.52186660 6.90890655
17.98151940 15.62398540 8.44443195
16.95819900 15.03074680 7.12241775
19.45910670 15.03601940 4.45235355
20.78657130 16.03259880 7.58348535
19.48850760 8.34149860 5.12803560
20.31802440 8.03599900 7.40125605
15.94372050 5.77482760 6.01691160
16.95144270 7.27030460 4.33211520
15.92449260 8.32066980 8.54519610
16.52667270 5.94206200 8.62459770
18.29517960 8.67724660 9.97693320
18.90864270 7.12597560 9.94989705
18.98451930 5.38166540 4.29904350
18.53166750 4.40316800 5.58117870
--------------------------------------------------------------------------------------------------------
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 2383
Maximum index for augmentation-charges 1419 (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) : 0.1450354E+04 (-0.4421201E+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 = 14625.50343999
-Hartree energ DENC = -20142.41908055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08328941
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01242334
eigenvalues EBANDS = -1102.67625001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.35377437 eV
energy without entropy = 1450.34135103 energy(sigma->0) = 1450.34963326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217846E+04 (-0.1142802E+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 = 14625.50343999
-Hartree energ DENC = -20142.41908055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08328941
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06041078
eigenvalues EBANDS = -2320.56998359
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.50802823 eV
energy without entropy = 232.44761746 energy(sigma->0) = 232.48789131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5935613E+03 (-0.5903331E+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 = 14625.50343999
-Hartree energ DENC = -20142.41908055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08328941
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02205470
eigenvalues EBANDS = -2914.09292438
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.05326864 eV
energy without entropy = -361.07532334 energy(sigma->0) = -361.06062021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7209801E+02 (-0.7185260E+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 = 14625.50343999
-Hartree energ DENC = -20142.41908055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08328941
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03871268
eigenvalues EBANDS = -2986.20758775
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.15127402 eV
energy without entropy = -433.18998671 energy(sigma->0) = -433.16417825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1647231E+01 (-0.1644422E+01)
number of electron 184.0000109 magnetization
augmentation part 8.2819127 magnetization
Broyden mixing:
rms(total) = 0.42619E+01 rms(broyden)= 0.42594E+01
rms(prec ) = 0.44216E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.50343999
-Hartree energ DENC = -20142.41908055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.08328941
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03910794
eigenvalues EBANDS = -2987.85521362
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.79850464 eV
energy without entropy = -434.83761258 energy(sigma->0) = -434.81154062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4583680E+02 (-0.1471120E+02)
number of electron 184.0000093 magnetization
augmentation part 6.3921848 magnetization
Broyden mixing:
rms(total) = 0.20805E+01 rms(broyden)= 0.20797E+01
rms(prec ) = 0.21188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1528
1.1528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.50343999
-Hartree energ DENC = -20570.61203351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.34096417
PAW double counting = 10131.59174091 -9986.09884822
entropy T*S EENTRO = 0.04292308
eigenvalues EBANDS = -2533.97159975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.96170772 eV
energy without entropy = -389.00463081 energy(sigma->0) = -388.97601542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3452451E+01 (-0.1340687E+01)
number of electron 184.0000093 magnetization
augmentation part 6.1000488 magnetization
Broyden mixing:
rms(total) = 0.10391E+01 rms(broyden)= 0.10388E+01
rms(prec ) = 0.10641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
1.2891 1.2891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.50343999
-Hartree energ DENC = -20713.81009963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.54556631
PAW double counting = 15045.44652818 -14900.68252294
entropy T*S EENTRO = 0.02362045
eigenvalues EBANDS = -2394.77749462
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.50925667 eV
energy without entropy = -385.53287711 energy(sigma->0) = -385.51713015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1469379E+01 (-0.1984518E+00)
number of electron 184.0000095 magnetization
augmentation part 6.1955581 magnetization
Broyden mixing:
rms(total) = 0.42817E+00 rms(broyden)= 0.42811E+00
rms(prec ) = 0.44705E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4743
2.2743 1.0742 1.0742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.50343999
-Hartree energ DENC = -20787.38392762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.51413091
PAW double counting = 17269.93404169 -17125.38167097
entropy T*S EENTRO = 0.04015219
eigenvalues EBANDS = -2323.50774980
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.03987801 eV
energy without entropy = -384.08003020 energy(sigma->0) = -384.05326208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5488064E+00 (-0.7492317E-01)
number of electron 184.0000095 magnetization
augmentation part 6.1681506 magnetization
Broyden mixing:
rms(total) = 0.11150E+00 rms(broyden)= 0.11133E+00
rms(prec ) = 0.13181E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3203
2.3238 1.0600 1.0600 0.8372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.50343999
-Hartree energ DENC = -20870.69008125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.67995392
PAW double counting = 18954.38031374 -18810.13601385
entropy T*S EENTRO = 0.03164072
eigenvalues EBANDS = -2243.50203048
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49107162 eV
energy without entropy = -383.52271233 energy(sigma->0) = -383.50161852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5455716E-01 (-0.2921095E-01)
number of electron 184.0000095 magnetization
augmentation part 6.1563342 magnetization
Broyden mixing:
rms(total) = 0.10983E+00 rms(broyden)= 0.10964E+00
rms(prec ) = 0.12777E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1741
2.2863 1.2181 0.9574 0.9574 0.4512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.50343999
-Hartree energ DENC = -20888.90866997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19414247
PAW double counting = 19039.41296650 -18895.14604726
entropy T*S EENTRO = 0.03833760
eigenvalues EBANDS = -2225.77238939
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43651446 eV
energy without entropy = -383.47485206 energy(sigma->0) = -383.44929366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2535678E-01 (-0.2290132E-01)
number of electron 184.0000095 magnetization
augmentation part 6.1571331 magnetization
Broyden mixing:
rms(total) = 0.72220E-01 rms(broyden)= 0.72004E-01
rms(prec ) = 0.88622E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1643
2.2176 1.5095 1.0726 1.0726 0.7813 0.3320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.50343999
-Hartree energ DENC = -20896.85900703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29982140
PAW double counting = 19021.14457441 -18876.84178539
entropy T*S EENTRO = 0.04159823
eigenvalues EBANDS = -2217.94150488
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41115768 eV
energy without entropy = -383.45275591 energy(sigma->0) = -383.42502375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2501057E-01 (-0.3476987E-02)
number of electron 184.0000095 magnetization
augmentation part 6.1568296 magnetization
Broyden mixing:
rms(total) = 0.56026E-01 rms(broyden)= 0.55973E-01
rms(prec ) = 0.70274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1823
2.1095 2.1095 1.0758 1.0758 0.7723 0.7723 0.3606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.50343999
-Hartree energ DENC = -20912.50953153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.56420571
PAW double counting = 19014.18268088 -18869.82480642
entropy T*S EENTRO = 0.04035348
eigenvalues EBANDS = -2202.58419482
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38614711 eV
energy without entropy = -383.42650059 energy(sigma->0) = -383.39959827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1222315E-01 (-0.7549750E-02)
number of electron 184.0000095 magnetization
augmentation part 6.1526246 magnetization
Broyden mixing:
rms(total) = 0.53380E-01 rms(broyden)= 0.53230E-01
rms(prec ) = 0.65431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2127
2.4702 2.4702 1.1250 1.1250 0.9519 0.6088 0.6088 0.3415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.50343999
-Hartree energ DENC = -20926.74049630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81281751
PAW double counting = 19008.66373170 -18864.27470008
entropy T*S EENTRO = 0.04108917
eigenvalues EBANDS = -2188.62151155
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37392396 eV
energy without entropy = -383.41501313 energy(sigma->0) = -383.38762035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1101189E-01 (-0.4561181E-02)
number of electron 184.0000095 magnetization
augmentation part 6.1517919 magnetization
Broyden mixing:
rms(total) = 0.31260E-01 rms(broyden)= 0.31023E-01
rms(prec ) = 0.39743E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2438
2.9490 2.5276 1.1304 1.1304 0.9714 0.9714 0.5894 0.5894 0.3354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.50343999
-Hartree energ DENC = -20943.21911728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.07166490
PAW double counting = 19003.95058523 -18859.52486383
entropy T*S EENTRO = 0.03962157
eigenvalues EBANDS = -2172.42594824
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36291206 eV
energy without entropy = -383.40253363 energy(sigma->0) = -383.37611925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2458206E-02 (-0.8795038E-03)
number of electron 184.0000095 magnetization
augmentation part 6.1497224 magnetization
Broyden mixing:
rms(total) = 0.14305E-01 rms(broyden)= 0.14290E-01
rms(prec ) = 0.21421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3170
3.4671 2.5402 1.2671 1.2671 1.0421 1.0421 1.0385 0.5849 0.5849 0.3362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.50343999
-Hartree energ DENC = -20956.49507233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24227788
PAW double counting = 18987.36917904 -18842.92794835
entropy T*S EENTRO = 0.03901775
eigenvalues EBANDS = -2159.33796985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36537027 eV
energy without entropy = -383.40438802 energy(sigma->0) = -383.37837619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1193979E-01 (-0.6748313E-03)
number of electron 184.0000095 magnetization
augmentation part 6.1481883 magnetization
Broyden mixing:
rms(total) = 0.10429E-01 rms(broyden)= 0.10410E-01
rms(prec ) = 0.14350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3452
3.9119 2.4841 1.6907 1.0269 1.0269 1.1543 1.1543 0.8493 0.5814 0.5814
0.3362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.50343999
-Hartree energ DENC = -20968.29736491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.32652871
PAW double counting = 18955.16997397 -18810.71885935
entropy T*S EENTRO = 0.03862638
eigenvalues EBANDS = -2147.64136044
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37731006 eV
energy without entropy = -383.41593644 energy(sigma->0) = -383.39018552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8438639E-02 (-0.2372067E-03)
number of electron 184.0000095 magnetization
augmentation part 6.1487598 magnetization
Broyden mixing:
rms(total) = 0.78924E-02 rms(broyden)= 0.78892E-02
rms(prec ) = 0.10408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3658
4.2515 2.4754 2.0167 1.0501 1.0501 1.0999 1.0999 1.0309 0.8079 0.5857
0.5857 0.3362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.50343999
-Hartree energ DENC = -20973.85593044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36121657
PAW double counting = 18951.62372031 -18807.17152829
entropy T*S EENTRO = 0.03861867
eigenvalues EBANDS = -2142.12699112
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38574870 eV
energy without entropy = -383.42436737 energy(sigma->0) = -383.39862159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8066878E-02 (-0.6359660E-04)
number of electron 184.0000095 magnetization
augmentation part 6.1484983 magnetization
Broyden mixing:
rms(total) = 0.67272E-02 rms(broyden)= 0.67225E-02
rms(prec ) = 0.84612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5047
5.4331 2.6236 2.4552 1.2737 1.2229 1.2229 1.0731 1.0731 0.8406 0.8406
0.5828 0.5828 0.3362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.50343999
-Hartree energ DENC = -20977.41141212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37452264
PAW double counting = 18954.48172420 -18810.02974955
entropy T*S EENTRO = 0.03869201
eigenvalues EBANDS = -2138.59273834
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39381558 eV
energy without entropy = -383.43250758 energy(sigma->0) = -383.40671291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9305273E-02 (-0.6319580E-04)
number of electron 184.0000095 magnetization
augmentation part 6.1483100 magnetization
Broyden mixing:
rms(total) = 0.34467E-02 rms(broyden)= 0.34426E-02
rms(prec ) = 0.44454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5810
6.2495 2.9560 2.2613 2.0064 1.0374 1.0374 1.1485 1.1485 0.9329 0.9329
0.9219 0.5829 0.5829 0.3362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.50343999
-Hartree energ DENC = -20981.00247571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38137899
PAW double counting = 18959.18038734 -18814.72750748
entropy T*S EENTRO = 0.03863688
eigenvalues EBANDS = -2135.01868646
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40312085 eV
energy without entropy = -383.44175773 energy(sigma->0) = -383.41599981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6655211E-02 (-0.5433815E-04)
number of electron 184.0000095 magnetization
augmentation part 6.1485118 magnetization
Broyden mixing:
rms(total) = 0.26659E-02 rms(broyden)= 0.26566E-02
rms(prec ) = 0.32377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5863
6.6384 3.0859 2.4146 1.7253 1.2701 1.2701 1.0861 1.0861 1.0120 1.0120
0.8464 0.8464 0.5827 0.5827 0.3362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.50343999
-Hartree energ DENC = -20982.23590877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37263679
PAW double counting = 18961.18686130 -18816.73242132
entropy T*S EENTRO = 0.03862960
eigenvalues EBANDS = -2133.78471925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40977606 eV
energy without entropy = -383.44840566 energy(sigma->0) = -383.42265260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2934458E-02 (-0.1267511E-04)
number of electron 184.0000095 magnetization
augmentation part 6.1483247 magnetization
Broyden mixing:
rms(total) = 0.17911E-02 rms(broyden)= 0.17881E-02
rms(prec ) = 0.21962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5993
7.0150 3.2472 2.3716 1.6518 1.6518 1.2342 1.1152 1.1152 0.9336 0.9336
0.9517 0.9334 0.9334 0.5827 0.5827 0.3362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.50343999
-Hartree energ DENC = -20982.63440324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37094350
PAW double counting = 18963.09244276 -18818.63831671
entropy T*S EENTRO = 0.03861522
eigenvalues EBANDS = -2133.38713766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41271052 eV
energy without entropy = -383.45132574 energy(sigma->0) = -383.42558226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1915805E-02 (-0.6107010E-05)
number of electron 184.0000095 magnetization
augmentation part 6.1483112 magnetization
Broyden mixing:
rms(total) = 0.10035E-02 rms(broyden)= 0.10031E-02
rms(prec ) = 0.13569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7072
7.7308 3.9901 2.4875 2.4875 1.3189 1.3189 1.0087 1.0087 1.1826 1.1332
1.1332 0.9330 0.9330 0.8547 0.5826 0.5826 0.3362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.50343999
-Hartree energ DENC = -20982.88429807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36761779
PAW double counting = 18963.33530464 -18818.88092666
entropy T*S EENTRO = 0.03858667
eigenvalues EBANDS = -2133.13605629
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41462633 eV
energy without entropy = -383.45321300 energy(sigma->0) = -383.42748855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2262785E-02 (-0.1494923E-04)
number of electron 184.0000095 magnetization
augmentation part 6.1483100 magnetization
Broyden mixing:
rms(total) = 0.10414E-02 rms(broyden)= 0.10403E-02
rms(prec ) = 0.11874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6941
7.8889 4.2304 2.4711 2.4711 1.4622 1.4622 1.1455 1.1455 1.0567 1.0567
0.9570 0.9570 0.3362 0.5827 0.5827 0.9122 0.9122 0.8638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.50343999
-Hartree energ DENC = -20983.09496980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36345072
PAW double counting = 18965.14765047 -18820.69309090
entropy T*S EENTRO = 0.03858985
eigenvalues EBANDS = -2132.92366504
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41688911 eV
energy without entropy = -383.45547896 energy(sigma->0) = -383.42975239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3394732E-03 (-0.9757662E-06)
number of electron 184.0000095 magnetization
augmentation part 6.1482442 magnetization
Broyden mixing:
rms(total) = 0.62219E-03 rms(broyden)= 0.62191E-03
rms(prec ) = 0.74228E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7320
8.2220 4.6617 2.5835 2.5835 1.3077 1.3077 1.4520 1.4520 0.3362 1.1258
1.1258 0.9439 0.9439 0.5826 0.5826 1.0519 0.8989 0.8729 0.8729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.50343999
-Hartree energ DENC = -20983.12233305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36332852
PAW double counting = 18965.17649290 -18820.72216472
entropy T*S EENTRO = 0.03860180
eigenvalues EBANDS = -2132.89629962
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41722858 eV
energy without entropy = -383.45583039 energy(sigma->0) = -383.43009585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4346443E-03 (-0.2075626E-05)
number of electron 184.0000095 magnetization
augmentation part 6.1482040 magnetization
Broyden mixing:
rms(total) = 0.45702E-03 rms(broyden)= 0.45513E-03
rms(prec ) = 0.53345E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7346
8.2722 5.0606 2.6186 2.6186 1.4944 1.4944 1.1621 1.1621 1.2667 1.2667
1.2571 0.9853 0.9853 0.3362 0.5827 0.5827 0.9388 0.9388 0.8349 0.8349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.50343999
-Hartree energ DENC = -20983.13493584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36240904
PAW double counting = 18964.42145729 -18819.96710716
entropy T*S EENTRO = 0.03859200
eigenvalues EBANDS = -2132.88322416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41766323 eV
energy without entropy = -383.45625523 energy(sigma->0) = -383.43052723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1530150E-03 (-0.3602750E-06)
number of electron 184.0000095 magnetization
augmentation part 6.1481920 magnetization
Broyden mixing:
rms(total) = 0.34946E-03 rms(broyden)= 0.34917E-03
rms(prec ) = 0.40616E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7624
8.4278 5.4041 2.7808 2.7808 1.8506 1.6245 1.1629 1.1629 1.3151 1.3151
0.3362 0.9725 0.9725 0.5826 0.5826 1.0442 1.0442 1.0189 0.8929 0.8929
0.8457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.50343999
-Hartree energ DENC = -20983.14621595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36239749
PAW double counting = 18964.37398909 -18819.91971782
entropy T*S EENTRO = 0.03858192
eigenvalues EBANDS = -2132.87199655
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41781624 eV
energy without entropy = -383.45639816 energy(sigma->0) = -383.43067688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1462519E-03 (-0.4529697E-06)
number of electron 184.0000095 magnetization
augmentation part 6.1481986 magnetization
Broyden mixing:
rms(total) = 0.17309E-03 rms(broyden)= 0.17278E-03
rms(prec ) = 0.20853E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7922
8.5342 5.8225 3.2150 2.4023 2.4023 1.2711 1.2711 1.5322 1.2842 1.2842
0.3362 1.1647 1.1647 0.9868 0.9868 0.5826 0.5826 1.0075 1.0075 0.8593
0.8593 0.8707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.50343999
-Hartree energ DENC = -20983.16183166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36224600
PAW double counting = 18963.98684560 -18819.53264335
entropy T*S EENTRO = 0.03858381
eigenvalues EBANDS = -2132.85630849
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41796250 eV
energy without entropy = -383.45654631 energy(sigma->0) = -383.43082377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6012054E-04 (-0.2740924E-06)
number of electron 184.0000095 magnetization
augmentation part 6.1482113 magnetization
Broyden mixing:
rms(total) = 0.15236E-03 rms(broyden)= 0.15224E-03
rms(prec ) = 0.17232E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8123
8.6320 6.0683 3.4492 2.5050 2.5050 1.7834 1.7834 1.2101 1.2101 0.3362
1.1876 1.1876 1.1327 1.1327 0.9738 0.9738 0.5826 0.5826 0.9841 0.8909
0.8909 0.8402 0.8402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.50343999
-Hartree energ DENC = -20983.17310191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36235384
PAW double counting = 18964.09301700 -18819.63880758
entropy T*S EENTRO = 0.03858682
eigenvalues EBANDS = -2132.84521638
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41802262 eV
energy without entropy = -383.45660944 energy(sigma->0) = -383.43088489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3598906E-04 (-0.1176811E-06)
number of electron 184.0000095 magnetization
augmentation part 6.1482203 magnetization
Broyden mixing:
rms(total) = 0.10274E-03 rms(broyden)= 0.10268E-03
rms(prec ) = 0.11588E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8208
8.6618 6.3140 3.8312 2.5038 2.5038 1.9027 1.9027 1.2455 1.2455 0.3362
1.1274 1.1274 1.1833 1.1833 0.9939 0.9939 0.5826 0.5826 1.0699 0.9215
0.9215 0.8717 0.8460 0.8460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.50343999
-Hartree energ DENC = -20983.18220199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36233753
PAW double counting = 18964.01700373 -18819.56276732
entropy T*S EENTRO = 0.03858528
eigenvalues EBANDS = -2132.83616142
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41805861 eV
energy without entropy = -383.45664389 energy(sigma->0) = -383.43092037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1342790E-04 (-0.7569915E-07)
number of electron 184.0000095 magnetization
augmentation part 6.1482203 magnetization
Broyden mixing:
rms(total) = 0.80793E-04 rms(broyden)= 0.80712E-04
rms(prec ) = 0.91088E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7965
8.6605 6.3567 3.9535 2.4724 2.4724 1.9144 1.9144 1.2511 1.2511 0.3362
1.1238 1.1238 0.9981 0.9981 1.1792 1.1792 1.1824 0.5826 0.5826 0.9523
0.9523 0.8809 0.8809 0.8569 0.8569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.50343999
-Hartree energ DENC = -20983.18886082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36242673
PAW double counting = 18963.99148949 -18819.53724126
entropy T*S EENTRO = 0.03858442
eigenvalues EBANDS = -2132.82961619
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41807203 eV
energy without entropy = -383.45665646 energy(sigma->0) = -383.43093351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7403431E-05 (-0.2627951E-07)
number of electron 184.0000095 magnetization
augmentation part 6.1482203 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14625.50343999
-Hartree energ DENC = -20983.19198722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36244393
PAW double counting = 18964.01928476 -18819.56503476
entropy T*S EENTRO = 0.03858456
eigenvalues EBANDS = -2132.82651630
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41807944 eV
energy without entropy = -383.45666400 energy(sigma->0) = -383.43094096
--------------------------------------------------------------------------------------------------------
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 -57.5573 2 -57.3902 3 -57.9489 4 -57.6650 5 -57.5568
6 -58.0384 7 -93.0305 8 -93.4989 9 -92.9860 10 -92.7289
11 -92.7084 12 -93.1958 13 -93.5958 14 -93.1650 15 -92.7776
16 -92.8941 17 -79.3364 18 -79.6628 19 -80.4058 20 -80.2233
21 -79.5721 22 -79.8592 23 -80.5261 24 -80.3050 25 -71.9015
26 -72.1506 27 -72.1575 28 -71.9414 29 -72.4578 30 -72.2165
31 -41.6727 32 -41.5781 33 -43.3810 34 -41.1871 35 -41.1435
36 -41.2471 37 -41.7470 38 -41.7831 39 -41.7170 40 -44.7310
41 -44.6703 42 -39.6861 43 -39.6740 44 -39.6934 45 -39.6925
46 -39.6695 47 -39.7583 48 -42.8491 49 -42.8730 50 -42.8136
51 -42.8995 52 -41.8026 53 -41.7173 54 -43.6034 55 -41.4029
56 -41.3655 57 -41.5207 58 -41.8319 59 -41.8619 60 -41.8105
61 -44.8476 62 -44.7403 63 -39.9277 64 -39.9076 65 -39.8076
66 -39.8113 67 -39.7802 68 -39.8683 69 -43.1607 70 -43.1554
71 -42.9449 72 -42.9690
E-fermi : -5.1123 XC(G=0): -1.0288 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0844 2.00000
2 -24.9820 2.00000
3 -24.5283 2.00000
4 -24.4269 2.00000
5 -24.2182 2.00000
6 -24.0242 2.00000
7 -23.7084 2.00000
8 -23.4920 2.00000
9 -20.6552 2.00000
10 -20.4626 2.00000
11 -20.3584 2.00000
12 -20.2616 2.00000
13 -19.5685 2.00000
14 -19.4705 2.00000
15 -17.3261 2.00000
16 -17.2068 2.00000
17 -16.8419 2.00000
18 -16.6740 2.00000
19 -16.4378 2.00000
20 -16.2453 2.00000
21 -13.7470 2.00000
22 -13.5648 2.00000
23 -13.4029 2.00000
24 -13.1874 2.00000
25 -12.8209 2.00000
26 -12.7508 2.00000
27 -12.5817 2.00000
28 -12.4867 2.00000
29 -12.2880 2.00000
30 -12.0910 2.00000
31 -11.7590 2.00000
32 -11.5731 2.00000
33 -11.5521 2.00000
34 -11.3609 2.00000
35 -11.2799 2.00000
36 -11.2222 2.00000
37 -10.6168 2.00000
38 -10.4732 2.00000
39 -10.2782 2.00000
40 -10.1492 2.00000
41 -10.0396 2.00000
42 -9.9013 2.00000
43 -9.8748 2.00000
44 -9.7641 2.00000
45 -9.6829 2.00000
46 -9.6552 2.00000
47 -9.5306 2.00000
48 -9.5112 2.00000
49 -9.4190 2.00000
50 -9.3757 2.00000
51 -9.3080 2.00000
52 -9.2652 2.00000
53 -9.1556 2.00000
54 -9.0793 2.00000
55 -9.0428 2.00000
56 -8.8874 2.00000
57 -8.8445 2.00000
58 -8.6945 2.00000
59 -8.6731 2.00000
60 -8.5915 2.00000
61 -8.4699 2.00000
62 -8.4242 2.00000
63 -8.2333 2.00000
64 -8.1493 2.00000
65 -8.1360 2.00000
66 -8.0372 2.00000
67 -7.9391 2.00000
68 -7.8880 2.00000
69 -7.8815 2.00000
70 -7.7647 2.00000
71 -7.5557 2.00000
72 -7.4595 2.00000
73 -7.4310 2.00000
74 -7.3226 2.00000
75 -7.2346 2.00000
76 -7.1116 2.00000
77 -7.0239 2.00000
78 -7.0029 2.00000
79 -6.9043 2.00000
80 -6.8109 2.00000
81 -6.8004 2.00000
82 -6.7428 2.00000
83 -6.6936 2.00000
84 -6.5250 2.00000
85 -6.1336 2.00000
86 -6.0880 2.00000
87 -5.9080 2.00000
88 -5.8291 2.00000
89 -5.5878 2.00393
90 -5.3267 2.06218
91 -5.2874 2.01384
92 -5.2524 1.92005
93 -0.8441 -0.00000
94 -0.7454 -0.00000
95 -0.4149 -0.00000
96 -0.2886 -0.00000
97 -0.1920 -0.00000
98 -0.1184 -0.00000
99 -0.0326 -0.00000
100 0.0030 -0.00000
101 0.1668 -0.00000
102 0.2357 0.00000
103 0.2870 0.00000
104 0.3633 0.00000
105 0.3888 0.00000
106 0.4051 0.00000
107 0.5091 0.00000
108 0.5312 0.00000
109 0.5739 0.00000
110 0.6364 0.00000
111 0.6519 0.00000
112 0.6686 0.00000
113 0.6823 0.00000
114 0.7153 0.00000
115 0.7609 0.00000
116 0.7820 0.00000
117 0.8129 0.00000
118 0.8263 0.00000
119 0.8373 0.00000
120 0.8687 0.00000
121 0.9090 0.00000
122 0.9185 0.00000
123 0.9469 0.00000
124 1.0605 0.00000
125 1.0752 0.00000
126 1.0827 0.00000
127 1.0968 0.00000
128 1.1218 0.00000
129 1.1671 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
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.996 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.439 -0.002
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.432
-0.004 -0.006 8.443 -0.003 0.005 -18.657 0.005 -0.009
-0.010 -0.013 -0.003 8.439 -0.002 0.005 -18.648 0.003
0.004 0.005 0.005 -0.002 8.432 -0.009 0.003 -18.635
total augmentation occupancy for first ion, spin component: 1
7.244 -3.068 0.100 0.202 -0.037 0.015 0.031 -0.006
-3.068 1.327 -0.075 -0.159 0.036 -0.008 -0.017 0.004
0.100 -0.075 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.005 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 4961.38427 4140.71453 5523.39176 664.96285 -459.07248 1332.57295
Hartree 6934.15583 6276.27108 7772.76781 565.52991 -386.16821 1279.66519
E(xc) -723.91905 -724.26399 -724.06167 0.26586 -0.29685 -0.04634
Local -13886.56457-12406.67028-15263.62550 -1222.79520 823.41253 -2614.20276
n-local -65.40419 -62.78109 -64.23879 -0.11560 -0.31223 -1.32968
augment 10.93965 10.20348 10.04679 -0.35890 1.47041 -0.02941
Kinetic 2746.90921 2743.06510 2722.31450 -6.85345 21.11130 4.60272
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.7361028 -10.6984118 -10.6423722 0.6354742 0.1444755 1.2326687
in kB -1.7332181 -1.9045281 -1.8945519 0.1131269 0.0257195 0.2194393
external PRESSURE = -1.8440994 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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-.361E+02 -.891E+02 0.870E+02 0.382E+02 0.954E+02 -.920E+02 -.206E+01 -.627E+01 0.505E+01 -.565E-05 -.296E-04 -.465E-04
-.376E+02 -.904E+02 -.711E+02 0.380E+02 0.964E+02 0.767E+02 -.331E+00 -.603E+01 -.567E+01 -.191E-04 0.523E-05 0.552E-04
-.475E+02 0.152E+02 0.515E+02 0.482E+02 -.154E+02 -.545E+02 -.714E+00 0.161E+00 0.298E+01 0.111E-04 0.273E-04 -.187E-04
-.722E+02 0.258E+02 -.192E+02 0.747E+02 -.266E+02 0.210E+02 -.245E+01 0.847E+00 -.171E+01 0.745E-05 -.315E-05 0.336E-05
0.365E+02 0.452E+02 0.274E+00 -.392E+02 -.465E+02 0.712E+00 0.262E+01 0.134E+01 -.976E+00 -.509E-04 0.254E-04 0.117E-04
0.600E+01 0.217E+01 0.533E+02 -.655E+01 -.352E+00 -.558E+02 0.542E+00 -.179E+01 0.250E+01 -.336E-04 0.550E-04 -.137E-04
0.351E+02 -.175E+01 -.292E+02 -.374E+02 0.371E+01 0.294E+02 0.232E+01 -.200E+01 -.176E+00 -.149E-04 0.201E-04 -.205E-05
0.176E+02 0.580E+02 -.253E+02 -.187E+02 -.608E+02 0.257E+02 0.111E+01 0.286E+01 -.367E+00 -.242E-05 0.124E-04 -.514E-05
-.293E+02 -.576E+02 -.560E+02 0.306E+02 0.645E+02 0.577E+02 -.134E+01 -.688E+01 -.171E+01 -.263E-05 0.272E-04 0.861E-05
-.764E+02 0.574E+02 -.455E+02 0.821E+02 -.615E+02 0.470E+02 -.568E+01 0.413E+01 -.152E+01 0.154E-04 0.858E-07 -.466E-05
-.708E+02 0.118E+02 0.649E+02 0.759E+02 -.102E+02 -.697E+02 -.514E+01 -.155E+01 0.476E+01 0.106E-03 0.740E-04 -.778E-04
-.356E+02 0.835E+02 -.330E+02 0.375E+02 -.889E+02 0.373E+02 -.195E+01 0.538E+01 -.432E+01 0.358E-04 -.633E-04 0.107E-03
-----------------------------------------------------------------------------------------------
0.381E+02 -.577E+02 -.327E+02 0.497E-12 0.114E-12 0.412E-12 -.381E+02 0.577E+02 0.327E+02 -.995E-04 0.446E-03 -.650E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.38847 10.54564 4.83751 -0.009131 0.002738 0.002384
7.94674 7.94190 4.10564 -0.009677 -0.004307 -0.000502
4.04107 9.12037 3.35697 -0.002624 -0.001101 -0.002962
19.42517 12.77458 7.35146 0.041755 -0.016859 -0.012865
16.54804 11.62544 7.39581 0.043385 -0.095924 0.085839
17.92021 15.51340 7.35030 0.006289 0.003554 -0.002995
8.00577 9.80563 4.21099 0.020473 -0.003897 0.009845
4.98740 10.71412 3.62302 0.012025 0.017735 -0.007645
10.74810 10.79018 5.35168 0.035227 -0.004312 0.012020
13.41349 9.49322 5.35278 -0.099550 0.082316 -0.090892
11.17937 8.44605 7.21957 -0.030490 0.044168 0.021193
18.24683 11.49822 6.63853 -0.034348 0.047390 0.103543
19.34747 14.50486 6.67811 0.033340 0.048138 0.020984
19.14460 8.44241 6.58066 -0.089942 -0.043363 -0.107473
17.19645 6.41579 5.52472 0.054839 -0.225245 -0.107194
17.04374 7.33214 8.45262 -0.292132 -0.078149 -0.498687
8.38356 10.46549 2.74323 -0.006121 -0.003203 -0.018727
9.20455 10.21213 5.27523 -0.058327 -0.004785 -0.011325
5.72133 11.23296 2.20855 -0.007163 -0.005728 0.012266
3.92674 11.93615 4.02806 0.003240 -0.005603 0.002939
18.15613 11.66282 4.99538 -0.025303 -0.018079 -0.008301
18.82608 9.99969 6.99741 0.044031 -0.017384 0.025011
19.21746 14.28886 5.02208 -0.002062 -0.008615 -0.018369
20.77682 15.33187 6.91326 -0.006783 0.024714 0.009447
11.78528 9.52946 5.97819 0.077684 -0.010951 -0.048604
10.30589 9.20350 8.50050 -0.013168 -0.013150 -0.004360
14.03962 11.10244 5.42022 -0.032916 0.030039 -0.063212
17.78298 7.39614 6.84688 0.060949 0.153670 0.352612
18.09780 7.70672 9.74648 0.294716 0.068575 0.227760
18.24559 5.15744 4.96159 -0.089547 0.099864 0.003912
6.03972 9.97321 5.71462 0.003663 0.005231 -0.004206
6.62389 11.56254 5.19990 -0.000448 -0.006258 -0.006039
7.61873 10.86987 2.28188 0.007881 -0.005395 0.002127
7.79203 7.48157 5.09285 -0.003652 -0.004399 0.005603
8.89818 7.56093 3.70447 0.001977 -0.002106 -0.001373
7.14330 7.60027 3.43502 0.002036 0.002004 0.001751
3.24568 9.24526 2.60620 0.000230 -0.000010 -0.000626
3.57477 8.76626 4.28986 -0.000940 0.000052 0.000486
4.71288 8.32423 3.00265 -0.000834 -0.007997 -0.001342
5.16603 11.69436 1.56061 -0.008143 0.004449 -0.002625
3.07520 11.68942 4.41892 -0.003737 -0.009692 0.005414
11.24082 11.18936 4.00448 -0.008982 0.000540 -0.005641
10.71582 11.96668 6.26793 -0.004176 0.005096 0.004212
14.14520 8.45980 6.14826 0.023030 -0.016103 0.011394
13.48687 9.14416 3.90231 -0.025244 -0.059540 0.003786
10.23678 7.46464 6.61409 -0.020875 -0.031398 0.001058
12.36487 7.76268 7.80634 0.012326 -0.011440 0.005939
9.35733 9.53359 8.33460 0.020849 -0.006381 0.003125
10.78644 9.81233 9.15938 -0.007766 0.000918 -0.005089
14.76435 11.38716 4.76110 -0.055584 -0.048749 -0.012491
14.20953 11.54091 6.32309 -0.121405 0.013685 -0.060505
19.29500 12.80146 8.44668 0.016737 0.006146 0.006557
20.44532 12.39819 7.16494 0.065151 0.027281 0.006382
18.53198 12.50465 4.66265 -0.001330 0.024227 -0.010322
16.53944 11.42568 8.47849 0.074164 0.065046 -0.016717
15.91439 10.86519 6.91734 0.045515 -0.003442 0.066413
16.09764 12.61340 7.21425 0.004490 0.004290 0.029484
17.89714 16.52187 6.90891 0.002913 -0.002038 0.001613
17.98152 15.62399 8.44443 0.003866 0.001984 -0.001936
16.95820 15.03075 7.12242 -0.007868 -0.002412 -0.000665
19.45911 15.03602 4.45235 0.002025 0.003550 -0.007266
20.78657 16.03260 7.58349 0.001067 -0.015018 -0.019988
19.48851 8.34150 5.12804 0.012140 0.007443 0.021321
20.31802 8.03600 7.40126 0.036871 -0.009830 0.039738
15.94372 5.77483 6.01691 -0.007862 0.008647 0.010522
16.95144 7.27030 4.33212 -0.008333 0.033441 -0.033157
15.92449 8.32067 8.54520 0.058885 -0.039425 0.026194
16.52667 5.94206 8.62460 0.024408 0.021646 0.027549
18.29518 8.67725 9.97693 -0.026067 0.017033 0.013561
18.90864 7.12598 9.94990 -0.025394 -0.009281 0.004705
18.98452 5.38167 4.29904 -0.004746 -0.009793 0.008695
18.53167 4.40317 5.58118 0.004495 -0.014248 -0.003281
-----------------------------------------------------------------------------------
total drift: -0.030956 -0.004693 0.013688
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4180794368 eV
energy without entropy= -383.4566639974 energy(sigma->0) = -383.43094096
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.496 0.013 2.181
5 0.673 1.509 0.017 2.199
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.334 1.960
8 0.672 0.958 0.317 1.947
9 0.678 0.962 0.267 1.906
10 0.679 0.985 0.238 1.902
11 0.679 0.982 0.236 1.897
12 0.666 0.965 0.339 1.969
13 0.672 0.960 0.318 1.950
14 0.674 0.966 0.275 1.914
15 0.679 0.982 0.237 1.898
16 0.680 0.980 0.236 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.241 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 2.979 0.005 4.218
23 1.242 2.953 0.010 4.205
24 1.245 2.943 0.010 4.199
25 0.974 2.196 0.006 3.175
26 0.963 2.234 0.014 3.212
27 0.967 2.233 0.014 3.213
28 0.974 2.195 0.006 3.175
29 0.963 2.241 0.014 3.218
30 0.963 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 0.154
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 0.152 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 0.166
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.155
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.164
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.11 55.79 3.04 91.93
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): 670.866
User time (sec): 598.168
System time (sec): 72.698
Elapsed time (sec): 672.182
Maximum memory used (kb): 1292340.
Average memory used (kb): N/A
Minor page faults: 374835
Major page faults: 0
Voluntary context switches: 12961