iterations/neb0_image05_iter50_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 08:35:04
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 0.214 0.527 0.323- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.265 0.397 0.275- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.135 0.456 0.225- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.640 0.489- 52 1.10 53 1.10 13 1.86 12 1.87
5 0.555 0.582 0.502- 57 1.09 56 1.10 55 1.11 12 1.85
6 0.597 0.776 0.489- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.267 0.490 0.282- 18 1.66 17 1.66 2 1.87 1 1.88
8 0.167 0.535 0.242- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.359 0.540 0.358- 42 1.48 43 1.49 18 1.65 25 1.74
10 0.446 0.474 0.352- 45 1.49 44 1.49 27 1.74 25 1.74
11 0.373 0.422 0.482- 47 1.49 46 1.50 26 1.73 25 1.76
12 0.610 0.576 0.445- 22 1.64 21 1.65 5 1.85 4 1.87
13 0.645 0.726 0.444- 23 1.67 24 1.67 4 1.86 6 1.88
14 0.638 0.422 0.439- 64 1.48 63 1.51 22 1.64 28 1.75
15 0.573 0.321 0.368- 66 1.50 65 1.50 28 1.72 30 1.73
16 0.567 0.367 0.563- 67 1.49 68 1.50 29 1.72 28 1.78
17 0.280 0.522 0.183- 33 0.98 7 1.66
18 0.307 0.511 0.353- 9 1.65 7 1.66
19 0.191 0.562 0.148- 40 0.97 8 1.67
20 0.132 0.596 0.271- 41 0.97 8 1.67
21 0.603 0.584 0.337- 54 0.98 12 1.65
22 0.629 0.500 0.466- 14 1.64 12 1.64
23 0.640 0.715 0.334- 61 0.97 13 1.67
24 0.692 0.768 0.459- 62 0.97 13 1.67
25 0.392 0.476 0.398- 10 1.74 9 1.74 11 1.76
26 0.344 0.460 0.568- 48 1.02 49 1.02 11 1.73
27 0.462 0.557 0.348- 50 1.01 51 1.03 10 1.74
28 0.592 0.370 0.455- 15 1.72 14 1.75 16 1.78
29 0.603 0.386 0.649- 70 1.00 69 1.00 16 1.72
30 0.607 0.258 0.329- 71 1.02 72 1.03 15 1.73
31 0.202 0.499 0.382- 1 1.10
32 0.222 0.578 0.347- 1 1.11
33 0.255 0.543 0.153- 17 0.98
34 0.260 0.373 0.341- 2 1.10
35 0.297 0.378 0.248- 2 1.10
36 0.239 0.380 0.230- 2 1.10
37 0.109 0.462 0.175- 3 1.10
38 0.120 0.438 0.287- 3 1.10
39 0.158 0.416 0.201- 3 1.10
40 0.172 0.585 0.105- 19 0.97
41 0.103 0.583 0.296- 20 0.97
42 0.375 0.559 0.268- 9 1.48
43 0.358 0.598 0.419- 9 1.49
44 0.472 0.426 0.408- 10 1.49
45 0.449 0.451 0.257- 10 1.49
46 0.342 0.372 0.443- 11 1.50
47 0.413 0.388 0.521- 11 1.49
48 0.312 0.477 0.557- 26 1.02
49 0.360 0.491 0.612- 26 1.02
50 0.490 0.566 0.315- 27 1.01
51 0.463 0.580 0.410- 27 1.03
52 0.644 0.641 0.562- 4 1.10
53 0.684 0.623 0.477- 4 1.10
54 0.616 0.625 0.311- 21 0.98
55 0.556 0.576 0.575- 5 1.11
56 0.538 0.539 0.472- 5 1.10
57 0.538 0.628 0.485- 5 1.09
58 0.596 0.826 0.459- 6 1.10
59 0.599 0.782 0.562- 6 1.10
60 0.565 0.752 0.474- 6 1.10
61 0.648 0.752 0.295- 23 0.97
62 0.692 0.802 0.504- 24 0.97
63 0.649 0.417 0.341- 14 1.51
64 0.677 0.402 0.493- 14 1.48
65 0.531 0.289 0.401- 15 1.50
66 0.564 0.364 0.288- 15 1.50
67 0.530 0.416 0.570- 16 1.49
68 0.550 0.297 0.574- 16 1.50
69 0.609 0.434 0.664- 29 1.00
70 0.629 0.357 0.662- 29 1.00
71 0.632 0.269 0.285- 30 1.02
72 0.617 0.220 0.370- 30 1.03
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)
0.213630380 0.527205950 0.322995930
0.265484200 0.396630660 0.275115440
0.135439490 0.455788310 0.224728650
0.649712770 0.639881840 0.489133890
0.555139740 0.581980170 0.501619530
0.596843390 0.775915170 0.488865700
0.267405870 0.489881120 0.281605630
0.166932550 0.535476390 0.242403410
0.358546660 0.539575520 0.357843190
0.445675260 0.473537850 0.351749990
0.373093300 0.421811080 0.482433360
0.609844840 0.576059920 0.444964280
0.644863690 0.725953040 0.443643470
0.637887040 0.422285330 0.438569770
0.572697920 0.321238000 0.367853600
0.567354320 0.366701520 0.562597440
0.279975660 0.521741850 0.182895050
0.306999870 0.511146120 0.353014200
0.191187840 0.561875040 0.148200040
0.131536560 0.596070160 0.270540880
0.602592100 0.584438200 0.336661590
0.628573090 0.500434970 0.465634230
0.640111050 0.714815510 0.333535630
0.692380190 0.768273340 0.458874160
0.392464490 0.475547150 0.398365090
0.343924950 0.459797760 0.568096180
0.461670920 0.557236060 0.348249660
0.592053350 0.369773590 0.454506820
0.603235650 0.385674570 0.648822180
0.607015720 0.257963370 0.328856380
0.202061940 0.498746520 0.381675750
0.221660530 0.578028890 0.347035270
0.254855750 0.543197360 0.152742030
0.260176700 0.373429880 0.340716380
0.297135710 0.377512560 0.248260350
0.238683670 0.379973740 0.230149120
0.108903610 0.462291230 0.174750260
0.119784030 0.438370450 0.286994850
0.157562750 0.415584180 0.201204020
0.172412900 0.584893680 0.105130300
0.103120400 0.583349610 0.296310720
0.374852370 0.559353750 0.268186740
0.357842650 0.598174340 0.419419890
0.472142010 0.426272430 0.407794680
0.448530020 0.451153550 0.257200580
0.341518080 0.372256940 0.442538790
0.412806120 0.387947460 0.521291640
0.312424670 0.476537320 0.556680520
0.359872000 0.490816170 0.611706100
0.490190130 0.566298090 0.314874780
0.463119100 0.579547360 0.410172270
0.643934320 0.640701330 0.561671870
0.684112460 0.622535520 0.477251490
0.616063840 0.624557290 0.310695130
0.555651470 0.575884830 0.574830930
0.537572130 0.539224470 0.472286080
0.537925200 0.628238850 0.484953230
0.595991240 0.826411470 0.459409940
0.598886560 0.781629980 0.561826700
0.564718430 0.751863350 0.473801870
0.648043670 0.751809310 0.294945450
0.692491370 0.802447890 0.504468210
0.649006370 0.417295670 0.340724750
0.676973700 0.401888040 0.492632360
0.530725830 0.289018140 0.400551030
0.564401460 0.363987630 0.287693920
0.530066420 0.415544420 0.569724310
0.550374610 0.296881830 0.573815000
0.608822200 0.433844680 0.664070680
0.629490170 0.356518250 0.662293350
0.631844810 0.269039520 0.285015760
0.616653580 0.219535350 0.369935670
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)
0.21363038 0.52720595 0.32299593
0.26548420 0.39663066 0.27511544
0.13543949 0.45578831 0.22472865
0.64971277 0.63988184 0.48913389
0.55513974 0.58198017 0.50161953
0.59684339 0.77591517 0.48886570
0.26740587 0.48988112 0.28160563
0.16693255 0.53547639 0.24240341
0.35854666 0.53957552 0.35784319
0.44567526 0.47353785 0.35174999
0.37309330 0.42181108 0.48243336
0.60984484 0.57605992 0.44496428
0.64486369 0.72595304 0.44364347
0.63788704 0.42228533 0.43856977
0.57269792 0.32123800 0.36785360
0.56735432 0.36670152 0.56259744
0.27997566 0.52174185 0.18289505
0.30699987 0.51114612 0.35301420
0.19118784 0.56187504 0.14820004
0.13153656 0.59607016 0.27054088
0.60259210 0.58443820 0.33666159
0.62857309 0.50043497 0.46563423
0.64011105 0.71481551 0.33353563
0.69238019 0.76827334 0.45887416
0.39246449 0.47554715 0.39836509
0.34392495 0.45979776 0.56809618
0.46167092 0.55723606 0.34824966
0.59205335 0.36977359 0.45450682
0.60323565 0.38567457 0.64882218
0.60701572 0.25796337 0.32885638
0.20206194 0.49874652 0.38167575
0.22166053 0.57802889 0.34703527
0.25485575 0.54319736 0.15274203
0.26017670 0.37342988 0.34071638
0.29713571 0.37751256 0.24826035
0.23868367 0.37997374 0.23014912
0.10890361 0.46229123 0.17475026
0.11978403 0.43837045 0.28699485
0.15756275 0.41558418 0.20120402
0.17241290 0.58489368 0.10513030
0.10312040 0.58334961 0.29631072
0.37485237 0.55935375 0.26818674
0.35784265 0.59817434 0.41941989
0.47214201 0.42627243 0.40779468
0.44853002 0.45115355 0.25720058
0.34151808 0.37225694 0.44253879
0.41280612 0.38794746 0.52129164
0.31242467 0.47653732 0.55668052
0.35987200 0.49081617 0.61170610
0.49019013 0.56629809 0.31487478
0.46311910 0.57954736 0.41017227
0.64393432 0.64070133 0.56167187
0.68411246 0.62253552 0.47725149
0.61606384 0.62455729 0.31069513
0.55565147 0.57588483 0.57483093
0.53757213 0.53922447 0.47228608
0.53792520 0.62823885 0.48495323
0.59599124 0.82641147 0.45940994
0.59888656 0.78162998 0.56182670
0.56471843 0.75186335 0.47380187
0.64804367 0.75180931 0.29494545
0.69249137 0.80244789 0.50446821
0.64900637 0.41729567 0.34072475
0.67697370 0.40188804 0.49263236
0.53072583 0.28901814 0.40055103
0.56440146 0.36398763 0.28769392
0.53006642 0.41554442 0.56972431
0.55037461 0.29688183 0.57381500
0.60882220 0.43384468 0.66407068
0.62949017 0.35651825 0.66229335
0.63184481 0.26903952 0.28501576
0.61665358 0.21953535 0.36993567
position of ions in cartesian coordinates (Angst):
6.40891140 10.54411900 4.84493895
7.96452600 7.93261320 4.12673160
4.06318470 9.11576620 3.37092975
19.49138310 12.79763680 7.33700835
16.65419220 11.63960340 7.52429295
17.90530170 15.51830340 7.33298550
8.02217610 9.79762240 4.22408445
5.00797650 10.70952780 3.63605115
10.75639980 10.79151040 5.36764785
13.37025780 9.47075700 5.27624985
11.19279900 8.43622160 7.23650040
18.29534520 11.52119840 6.67446420
19.34591070 14.51906080 6.65465205
19.13661120 8.44570660 6.57854655
17.18093760 6.42476000 5.51780400
17.02062960 7.33403040 8.43896160
8.39926980 10.43483700 2.74342575
9.20999610 10.22292240 5.29521300
5.73563520 11.23750080 2.22300060
3.94609680 11.92140320 4.05811320
18.07776300 11.68876400 5.04992385
18.85719270 10.00869940 6.98451345
19.20333150 14.29631020 5.00303445
20.77140570 15.36546680 6.88311240
11.77393470 9.51094300 5.97547635
10.31774850 9.19595520 8.52144270
13.85012760 11.14472120 5.22374490
17.76160050 7.39547180 6.81760230
18.09706950 7.71349140 9.73233270
18.21047160 5.15926740 4.93284570
6.06185820 9.97493040 5.72513625
6.64981590 11.56057780 5.20552905
7.64567250 10.86394720 2.29113045
7.80530100 7.46859760 5.11074570
8.91407130 7.55025120 3.72390525
7.16051010 7.59947480 3.45223680
3.26710830 9.24582460 2.62125390
3.59352090 8.76740900 4.30492275
4.72688250 8.31168360 3.01806030
5.17238700 11.69787360 1.57695450
3.09361200 11.66699220 4.44466080
11.24557110 11.18707500 4.02280110
10.73527950 11.96348680 6.29129835
14.16426030 8.52544860 6.11692020
13.45590060 9.02307100 3.85800870
10.24554240 7.44513880 6.63808185
12.38418360 7.75894920 7.81937460
9.37274010 9.53074640 8.35020780
10.79616000 9.81632340 9.17559150
14.70570390 11.32596180 4.72312170
13.89357300 11.59094720 6.15258405
19.31802960 12.81402660 8.42507805
20.52337380 12.45071040 7.15877235
18.48191520 12.49114580 4.66042695
16.66954410 11.51769660 8.62246395
16.12716390 10.78448940 7.08429120
16.13775600 12.56477700 7.27429845
17.87973720 16.52822940 6.89114910
17.96659680 15.63259960 8.42740050
16.94155290 15.03726700 7.10702805
19.44131010 15.03618620 4.42418175
20.77474110 16.04895780 7.56702315
19.47019110 8.34591340 5.11087125
20.30921100 8.03776080 7.38948540
15.92177490 5.78036280 6.00826545
16.93204380 7.27975260 4.31540880
15.90199260 8.31088840 8.54586465
16.51123830 5.93763660 8.60722500
18.26466600 8.67689360 9.96106020
18.88470510 7.13036500 9.93440025
18.95534430 5.38079040 4.27523640
18.49960740 4.39070700 5.54903505
--------------------------------------------------------------------------------------------------------
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 563014. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. 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 2391
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) : 0.1449439E+04 (-0.4422110E+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 = 14599.71657550
-Hartree energ DENC = -20115.82270722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02547669
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02757298
eigenvalues EBANDS = -1104.35754966
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.43932047 eV
energy without entropy = 1449.41174750 energy(sigma->0) = 1449.43012948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1218406E+04 (-0.1141560E+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 = 14599.71657550
-Hartree energ DENC = -20115.82270722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02547669
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06133983
eigenvalues EBANDS = -2322.79704138
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.03359561 eV
energy without entropy = 230.97225578 energy(sigma->0) = 231.01314900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5928250E+03 (-0.5896152E+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 = 14599.71657550
-Hartree energ DENC = -20115.82270722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02547669
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02084051
eigenvalues EBANDS = -2915.58149246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.79135480 eV
energy without entropy = -361.81219531 energy(sigma->0) = -361.79830163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7142541E+02 (-0.7117553E+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 = 14599.71657550
-Hartree energ DENC = -20115.82270722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02547669
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03714635
eigenvalues EBANDS = -2987.02321064
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.21676713 eV
energy without entropy = -433.25391348 energy(sigma->0) = -433.22914925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1652327E+01 (-0.1649392E+01)
number of electron 184.0000132 magnetization
augmentation part 8.2842266 magnetization
Broyden mixing:
rms(total) = 0.42655E+01 rms(broyden)= 0.42630E+01
rms(prec ) = 0.44255E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.71657550
-Hartree energ DENC = -20115.82270722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02547669
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03785091
eigenvalues EBANDS = -2988.67624179
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.86909372 eV
energy without entropy = -434.90694463 energy(sigma->0) = -434.88171069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598087E+02 (-0.1479324E+02)
number of electron 184.0000112 magnetization
augmentation part 6.3910118 magnetization
Broyden mixing:
rms(total) = 0.20832E+01 rms(broyden)= 0.20824E+01
rms(prec ) = 0.21213E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1521
1.1521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.71657550
-Hartree energ DENC = -20544.31187065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.33332167
PAW double counting = 10133.16399034 -9987.67638888
entropy T*S EENTRO = 0.03011681
eigenvalues EBANDS = -2534.38567730
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.88822692 eV
energy without entropy = -388.91834373 energy(sigma->0) = -388.89826585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3469872E+01 (-0.1311254E+01)
number of electron 184.0000112 magnetization
augmentation part 6.0971812 magnetization
Broyden mixing:
rms(total) = 0.10396E+01 rms(broyden)= 0.10394E+01
rms(prec ) = 0.10646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
1.2888 1.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.71657550
-Hartree energ DENC = -20687.16501908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.55507531
PAW double counting = 15048.37780662 -14903.61492794
entropy T*S EENTRO = 0.02103129
eigenvalues EBANDS = -2395.55060267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.41835538 eV
energy without entropy = -385.43938666 energy(sigma->0) = -385.42536580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1452031E+01 (-0.1979259E+00)
number of electron 184.0000112 magnetization
augmentation part 6.1920976 magnetization
Broyden mixing:
rms(total) = 0.42637E+00 rms(broyden)= 0.42633E+00
rms(prec ) = 0.44511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4817
2.2922 1.0764 1.0764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.71657550
-Hartree energ DENC = -20760.31834863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.52172595
PAW double counting = 17270.37067640 -17125.81977573
entropy T*S EENTRO = 0.02101426
eigenvalues EBANDS = -2324.69989761
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.96632427 eV
energy without entropy = -383.98733853 energy(sigma->0) = -383.97332902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5755944E+00 (-0.6595732E-01)
number of electron 184.0000112 magnetization
augmentation part 6.1655171 magnetization
Broyden mixing:
rms(total) = 0.10065E+00 rms(broyden)= 0.10051E+00
rms(prec ) = 0.12112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3337
2.3175 1.0384 1.0384 0.9403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.71657550
-Hartree energ DENC = -20844.86802434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.73417560
PAW double counting = 18977.38196741 -18833.13850534
entropy T*S EENTRO = 0.03690481
eigenvalues EBANDS = -2243.49552908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39072984 eV
energy without entropy = -383.42763465 energy(sigma->0) = -383.40303144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.4062990E-01 (-0.2895079E-01)
number of electron 184.0000111 magnetization
augmentation part 6.1534204 magnetization
Broyden mixing:
rms(total) = 0.93575E-01 rms(broyden)= 0.93407E-01
rms(prec ) = 0.11182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2504
2.2459 1.4006 1.0457 1.0457 0.5141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.71657550
-Hartree energ DENC = -20863.08337048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21969796
PAW double counting = 19038.28962476 -18894.01725578
entropy T*S EENTRO = 0.03538818
eigenvalues EBANDS = -2225.75246567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35009994 eV
energy without entropy = -383.38548812 energy(sigma->0) = -383.36189600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3250352E-01 (-0.1940766E-01)
number of electron 184.0000112 magnetization
augmentation part 6.1533130 magnetization
Broyden mixing:
rms(total) = 0.73164E-01 rms(broyden)= 0.72940E-01
rms(prec ) = 0.88737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
2.0555 2.0555 1.1395 1.1395 0.8998 0.3739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.71657550
-Hartree energ DENC = -20876.50064064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.42145445
PAW double counting = 19018.64121964 -18874.31313997
entropy T*S EENTRO = 0.04435614
eigenvalues EBANDS = -2212.56912713
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31759642 eV
energy without entropy = -383.36195255 energy(sigma->0) = -383.33238180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3019848E-01 (-0.4894761E-02)
number of electron 184.0000112 magnetization
augmentation part 6.1531934 magnetization
Broyden mixing:
rms(total) = 0.33895E-01 rms(broyden)= 0.33757E-01
rms(prec ) = 0.48239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3074
2.3667 2.3667 1.1055 1.1055 0.9211 0.9211 0.3653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.71657550
-Hartree energ DENC = -20895.85833658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75192235
PAW double counting = 19021.66856744 -18877.27942747
entropy T*S EENTRO = 0.04201002
eigenvalues EBANDS = -2193.57041480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28739793 eV
energy without entropy = -383.32940795 energy(sigma->0) = -383.30140127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8742980E-02 (-0.1463307E-02)
number of electron 184.0000112 magnetization
augmentation part 6.1490103 magnetization
Broyden mixing:
rms(total) = 0.25139E-01 rms(broyden)= 0.25093E-01
rms(prec ) = 0.36366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3027
2.6368 2.6368 1.1146 1.1146 0.9243 0.8176 0.8176 0.3593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.71657550
-Hartree energ DENC = -20911.90585930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02130415
PAW double counting = 19018.20895502 -18873.79393735
entropy T*S EENTRO = 0.04205388
eigenvalues EBANDS = -2177.80945245
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27865495 eV
energy without entropy = -383.32070883 energy(sigma->0) = -383.29267291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1122458E-02 (-0.8075901E-03)
number of electron 184.0000112 magnetization
augmentation part 6.1480737 magnetization
Broyden mixing:
rms(total) = 0.20979E-01 rms(broyden)= 0.20936E-01
rms(prec ) = 0.28731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3169
2.9898 2.6345 1.1930 1.1930 1.0428 1.0428 0.8998 0.3576 0.4990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.71657550
-Hartree energ DENC = -20923.76716661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.17900917
PAW double counting = 19003.26661568 -18858.82976893
entropy T*S EENTRO = 0.04148481
eigenvalues EBANDS = -2166.12598772
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27753249 eV
energy without entropy = -383.31901731 energy(sigma->0) = -383.29136076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8082419E-02 (-0.6503545E-03)
number of electron 184.0000111 magnetization
augmentation part 6.1460717 magnetization
Broyden mixing:
rms(total) = 0.16369E-01 rms(broyden)= 0.16343E-01
rms(prec ) = 0.21910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3362
3.4597 2.5075 1.2975 1.2975 0.9414 0.9414 1.1336 0.9551 0.3591 0.4699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.71657550
-Hartree energ DENC = -20934.30675515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.27042225
PAW double counting = 18975.51758773 -18831.07092156
entropy T*S EENTRO = 0.04035429
eigenvalues EBANDS = -2155.69458357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28561491 eV
energy without entropy = -383.32596920 energy(sigma->0) = -383.29906634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7557214E-02 (-0.4745271E-03)
number of electron 184.0000112 magnetization
augmentation part 6.1458865 magnetization
Broyden mixing:
rms(total) = 0.12843E-01 rms(broyden)= 0.12799E-01
rms(prec ) = 0.16581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3685
3.8239 2.4621 1.9133 1.0379 1.0379 1.1486 1.1486 0.9714 0.6895 0.3603
0.4605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.71657550
-Hartree energ DENC = -20941.76664383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34060567
PAW double counting = 18967.19292306 -18822.74336159
entropy T*S EENTRO = 0.04060045
eigenvalues EBANDS = -2148.31557698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29317213 eV
energy without entropy = -383.33377257 energy(sigma->0) = -383.30670561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9982911E-02 (-0.2337883E-03)
number of electron 184.0000112 magnetization
augmentation part 6.1456437 magnetization
Broyden mixing:
rms(total) = 0.65538E-02 rms(broyden)= 0.65369E-02
rms(prec ) = 0.92894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5102
5.1532 2.4859 2.4859 0.9714 0.9714 1.1360 1.1360 1.0695 1.0695 0.8251
0.3602 0.4577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.71657550
-Hartree energ DENC = -20947.89610852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37425027
PAW double counting = 18963.67512646 -18819.22521658
entropy T*S EENTRO = 0.03989068
eigenvalues EBANDS = -2142.22937845
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30315504 eV
energy without entropy = -383.34304572 energy(sigma->0) = -383.31645193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9330774E-02 (-0.1434976E-03)
number of electron 184.0000112 magnetization
augmentation part 6.1461725 magnetization
Broyden mixing:
rms(total) = 0.65632E-02 rms(broyden)= 0.65474E-02
rms(prec ) = 0.79000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5222
5.6651 2.6144 2.4403 1.0433 1.0433 1.2660 1.1774 1.1774 0.8570 0.8570
0.8337 0.3603 0.4533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.71657550
-Hartree energ DENC = -20953.32478507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39367441
PAW double counting = 18960.22313446 -18815.76951989
entropy T*S EENTRO = 0.03995478
eigenvalues EBANDS = -2136.83322560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31248581 eV
energy without entropy = -383.35244060 energy(sigma->0) = -383.32580407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5658966E-02 (-0.8467191E-04)
number of electron 184.0000112 magnetization
augmentation part 6.1461433 magnetization
Broyden mixing:
rms(total) = 0.46614E-02 rms(broyden)= 0.46426E-02
rms(prec ) = 0.55729E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5281
5.9680 2.7221 2.4613 1.3973 1.3973 1.1299 0.9731 0.9731 1.0249 1.0249
0.7543 0.7543 0.3603 0.4519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.71657550
-Hartree energ DENC = -20954.61801371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39013294
PAW double counting = 18961.79967039 -18817.34543679
entropy T*S EENTRO = 0.03953642
eigenvalues EBANDS = -2135.54231512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31814478 eV
energy without entropy = -383.35768120 energy(sigma->0) = -383.33132358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5974202E-02 (-0.3889675E-04)
number of electron 184.0000112 magnetization
augmentation part 6.1455804 magnetization
Broyden mixing:
rms(total) = 0.26002E-02 rms(broyden)= 0.25969E-02
rms(prec ) = 0.32158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6268
6.8813 3.3325 2.4285 2.0466 1.2402 1.2402 1.0279 1.0279 0.9579 0.9579
0.8506 0.8506 0.7481 0.3603 0.4523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.71657550
-Hartree energ DENC = -20955.52152984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38691522
PAW double counting = 18968.44992306 -18823.99675838
entropy T*S EENTRO = 0.03956643
eigenvalues EBANDS = -2134.64051657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32411898 eV
energy without entropy = -383.36368541 energy(sigma->0) = -383.33730779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4127505E-02 (-0.2336173E-04)
number of electron 184.0000112 magnetization
augmentation part 6.1455924 magnetization
Broyden mixing:
rms(total) = 0.13137E-02 rms(broyden)= 0.13116E-02
rms(prec ) = 0.17215E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6591
7.3386 3.6275 2.3553 2.3553 1.2060 1.2060 1.0250 1.0250 1.0016 1.0016
1.0524 0.9262 0.8064 0.8064 0.3603 0.4523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.71657550
-Hartree energ DENC = -20956.22392144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38011265
PAW double counting = 18972.84883728 -18828.39522493
entropy T*S EENTRO = 0.03951298
eigenvalues EBANDS = -2133.93584412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32824649 eV
energy without entropy = -383.36775947 energy(sigma->0) = -383.34141748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2075407E-02 (-0.1071642E-04)
number of electron 184.0000112 magnetization
augmentation part 6.1457734 magnetization
Broyden mixing:
rms(total) = 0.10242E-02 rms(broyden)= 0.10232E-02
rms(prec ) = 0.12871E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6975
7.7754 4.0821 2.4739 2.4739 1.4585 1.0036 1.0036 1.2176 1.2176 0.9637
0.9637 0.8999 0.8426 0.8426 0.8264 0.3603 0.4523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.71657550
-Hartree energ DENC = -20956.37237605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37476912
PAW double counting = 18972.61897820 -18828.16465885
entropy T*S EENTRO = 0.03948065
eigenvalues EBANDS = -2133.78479606
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33032189 eV
energy without entropy = -383.36980255 energy(sigma->0) = -383.34348211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1219904E-02 (-0.4718523E-05)
number of electron 184.0000112 magnetization
augmentation part 6.1457288 magnetization
Broyden mixing:
rms(total) = 0.65554E-03 rms(broyden)= 0.65488E-03
rms(prec ) = 0.81507E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7167
7.9365 4.3056 2.5412 2.5412 1.5538 1.5538 1.0365 1.0365 1.0091 1.0091
1.0566 1.0566 0.8834 0.8834 0.8977 0.7863 0.3603 0.4523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.71657550
-Hartree energ DENC = -20956.48629314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37320729
PAW double counting = 18972.62230611 -18828.16801815
entropy T*S EENTRO = 0.03943320
eigenvalues EBANDS = -2133.67045819
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33154180 eV
energy without entropy = -383.37097500 energy(sigma->0) = -383.34468620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.5881434E-03 (-0.2108478E-05)
number of electron 184.0000112 magnetization
augmentation part 6.1456783 magnetization
Broyden mixing:
rms(total) = 0.34982E-03 rms(broyden)= 0.34950E-03
rms(prec ) = 0.47559E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7758
8.2205 5.1194 2.6902 2.6902 1.9312 1.5497 1.0226 1.0226 1.1283 1.1283
1.1372 0.9646 0.9646 0.8928 0.8484 0.8484 0.7680 0.3603 0.4523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.71657550
-Hartree energ DENC = -20956.52240895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37246366
PAW double counting = 18971.70134166 -18827.24723686
entropy T*S EENTRO = 0.03943120
eigenvalues EBANDS = -2133.63400174
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33212994 eV
energy without entropy = -383.37156114 energy(sigma->0) = -383.34527367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3908185E-03 (-0.1781724E-05)
number of electron 184.0000112 magnetization
augmentation part 6.1456508 magnetization
Broyden mixing:
rms(total) = 0.42307E-03 rms(broyden)= 0.42293E-03
rms(prec ) = 0.47312E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7801
8.3508 5.5029 3.0386 2.4948 2.1572 1.0592 1.0592 1.3278 1.3278 1.0002
1.0002 1.0228 1.0228 0.9779 0.9779 0.8364 0.8364 0.7957 0.3603 0.4523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.71657550
-Hartree energ DENC = -20956.55645413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37241076
PAW double counting = 18971.41996259 -18826.96602155
entropy T*S EENTRO = 0.03942324
eigenvalues EBANDS = -2133.60012276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33252076 eV
energy without entropy = -383.37194400 energy(sigma->0) = -383.34566184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1004400E-03 (-0.2649923E-06)
number of electron 184.0000112 magnetization
augmentation part 6.1456472 magnetization
Broyden mixing:
rms(total) = 0.25634E-03 rms(broyden)= 0.25627E-03
rms(prec ) = 0.29869E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8054
8.5005 5.6731 3.1501 2.5839 1.9856 1.9856 1.2283 1.2283 1.0524 1.0524
1.1831 1.1831 0.9856 0.9856 1.0352 0.8573 0.8573 0.7863 0.7863 0.3603
0.4523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.71657550
-Hartree energ DENC = -20956.57073386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37257304
PAW double counting = 18971.38658031 -18826.93261766
entropy T*S EENTRO = 0.03941578
eigenvalues EBANDS = -2133.58611990
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33262120 eV
energy without entropy = -383.37203698 energy(sigma->0) = -383.34575979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1080084E-03 (-0.6910846E-06)
number of electron 184.0000112 magnetization
augmentation part 6.1457144 magnetization
Broyden mixing:
rms(total) = 0.33071E-03 rms(broyden)= 0.33029E-03
rms(prec ) = 0.35605E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7976
8.6505 5.7500 3.3492 2.4799 2.1709 2.1709 1.2046 1.2046 1.0496 1.0496
1.2163 1.2163 0.3603 0.4523 0.9864 0.9864 1.0141 0.9352 0.9352 0.7962
0.7962 0.7730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.71657550
-Hartree energ DENC = -20956.58138399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37211872
PAW double counting = 18971.25432472 -18826.80024386
entropy T*S EENTRO = 0.03941693
eigenvalues EBANDS = -2133.57524283
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33272921 eV
energy without entropy = -383.37214614 energy(sigma->0) = -383.34586818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2664644E-04 (-0.1519105E-06)
number of electron 184.0000112 magnetization
augmentation part 6.1457061 magnetization
Broyden mixing:
rms(total) = 0.25335E-03 rms(broyden)= 0.25333E-03
rms(prec ) = 0.27044E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8170
8.7247 6.0420 3.5974 2.5270 2.5270 2.1471 1.3034 1.3034 1.0315 1.0315
1.2255 1.2255 1.1105 1.1105 0.9585 0.9585 0.3603 0.4523 0.8404 0.8404
0.8924 0.7907 0.7907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.71657550
-Hartree energ DENC = -20956.59290615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37234167
PAW double counting = 18971.29257431 -18826.83854899
entropy T*S EENTRO = 0.03941440
eigenvalues EBANDS = -2133.56391219
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33275585 eV
energy without entropy = -383.37217025 energy(sigma->0) = -383.34589399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2373648E-04 (-0.1747549E-06)
number of electron 184.0000112 magnetization
augmentation part 6.1456754 magnetization
Broyden mixing:
rms(total) = 0.12279E-03 rms(broyden)= 0.12251E-03
rms(prec ) = 0.13283E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8205
8.8181 6.3163 4.0246 2.6073 2.6073 2.2245 1.1588 1.1588 1.0217 1.0217
1.2709 1.2709 1.1050 1.1050 0.9606 0.9606 0.3603 0.4523 0.9141 0.9141
0.9788 0.8288 0.8288 0.7832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.71657550
-Hartree energ DENC = -20956.59835820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37244450
PAW double counting = 18971.39716386 -18826.94318324
entropy T*S EENTRO = 0.03940958
eigenvalues EBANDS = -2133.55853719
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33277959 eV
energy without entropy = -383.37218917 energy(sigma->0) = -383.34591612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1014072E-04 (-0.4486393E-07)
number of electron 184.0000112 magnetization
augmentation part 6.1456753 magnetization
Broyden mixing:
rms(total) = 0.93931E-04 rms(broyden)= 0.93919E-04
rms(prec ) = 0.10181E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8027
8.8503 6.4308 4.1201 2.6485 2.6485 2.1159 1.2063 1.2063 1.0550 1.0550
0.3603 1.2729 1.2729 0.4523 1.0175 1.0175 1.0599 1.0599 1.0546 1.0546
0.8436 0.8436 0.8554 0.7831 0.7831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.71657550
-Hartree energ DENC = -20956.60093338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37243054
PAW double counting = 18971.41058772 -18826.95657126
entropy T*S EENTRO = 0.03940860
eigenvalues EBANDS = -2133.55599306
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33278973 eV
energy without entropy = -383.37219833 energy(sigma->0) = -383.34592593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5647709E-05 (-0.2709317E-07)
number of electron 184.0000112 magnetization
augmentation part 6.1456753 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14599.71657550
-Hartree energ DENC = -20956.60234381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37244369
PAW double counting = 18971.40171836 -18826.94770222
entropy T*S EENTRO = 0.03940728
eigenvalues EBANDS = -2133.55459978
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33279538 eV
energy without entropy = -383.37220266 energy(sigma->0) = -383.34593114
--------------------------------------------------------------------------------------------------------
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 -57.5225 2 -57.3728 3 -57.9314 4 -57.6789 5 -57.5453
6 -58.0565 7 -93.0055 8 -93.4604 9 -92.9330 10 -92.7085
11 -92.7556 12 -93.1693 13 -93.6209 14 -93.2256 15 -92.7605
16 -93.0033 17 -79.3155 18 -79.6118 19 -80.3808 20 -80.2046
21 -79.6307 22 -79.9150 23 -80.5339 24 -80.2729 25 -71.9102
26 -72.2089 27 -72.0792 28 -72.0284 29 -72.4916 30 -72.2349
31 -41.6508 32 -41.5524 33 -43.3938 34 -41.1731 35 -41.1305
36 -41.2281 37 -41.7301 38 -41.7657 39 -41.6953 40 -44.6764
41 -44.6438 42 -39.6129 43 -39.6930 44 -39.6811 45 -39.7353
46 -39.6411 47 -39.8054 48 -42.8951 49 -42.8829 50 -42.8591
51 -42.6819 52 -41.8512 53 -41.7335 54 -43.6792 55 -41.3999
56 -41.4162 57 -41.5637 58 -41.8244 59 -41.8541 60 -41.8024
61 -44.8693 62 -44.7445 63 -39.8540 64 -39.9885 65 -39.7646
66 -39.7192 67 -39.9310 68 -39.9289 69 -43.3311 70 -43.3778
71 -42.9444 72 -42.8821
E-fermi : -5.1616 XC(G=0): -1.0295 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0845 2.00000
2 -24.9527 2.00000
3 -24.5202 2.00000
4 -24.4032 2.00000
5 -24.2874 2.00000
6 -23.9873 2.00000
7 -23.7726 2.00000
8 -23.4648 2.00000
9 -20.7433 2.00000
10 -20.4822 2.00000
11 -20.3595 2.00000
12 -20.2711 2.00000
13 -19.6387 2.00000
14 -19.4588 2.00000
15 -17.3388 2.00000
16 -17.1882 2.00000
17 -16.8732 2.00000
18 -16.6565 2.00000
19 -16.4527 2.00000
20 -16.2287 2.00000
21 -13.7813 2.00000
22 -13.5339 2.00000
23 -13.4395 2.00000
24 -13.1460 2.00000
25 -12.8588 2.00000
26 -12.7495 2.00000
27 -12.5746 2.00000
28 -12.4580 2.00000
29 -12.3314 2.00000
30 -12.0409 2.00000
31 -11.8174 2.00000
32 -11.7623 2.00000
33 -11.5116 2.00000
34 -11.3105 2.00000
35 -11.2763 2.00000
36 -11.1612 2.00000
37 -10.6243 2.00000
38 -10.4655 2.00000
39 -10.3072 2.00000
40 -10.1359 2.00000
41 -10.0554 2.00000
42 -9.8880 2.00000
43 -9.8751 2.00000
44 -9.7432 2.00000
45 -9.7188 2.00000
46 -9.6688 2.00000
47 -9.5355 2.00000
48 -9.5110 2.00000
49 -9.4271 2.00000
50 -9.3612 2.00000
51 -9.3107 2.00000
52 -9.2309 2.00000
53 -9.1328 2.00000
54 -9.0538 2.00000
55 -9.0234 2.00000
56 -8.8753 2.00000
57 -8.8652 2.00000
58 -8.7301 2.00000
59 -8.6306 2.00000
60 -8.5822 2.00000
61 -8.4857 2.00000
62 -8.4013 2.00000
63 -8.2577 2.00000
64 -8.1643 2.00000
65 -8.1321 2.00000
66 -8.0181 2.00000
67 -7.9539 2.00000
68 -7.9012 2.00000
69 -7.8548 2.00000
70 -7.7458 2.00000
71 -7.5656 2.00000
72 -7.4661 2.00000
73 -7.4589 2.00000
74 -7.3186 2.00000
75 -7.2734 2.00000
76 -7.0953 2.00000
77 -7.0652 2.00000
78 -6.9715 2.00000
79 -6.9314 2.00000
80 -6.8204 2.00000
81 -6.7747 2.00000
82 -6.7081 2.00000
83 -6.6639 2.00000
84 -6.4900 2.00000
85 -6.1720 2.00000
86 -6.0887 2.00000
87 -5.8753 2.00001
88 -5.7874 2.00009
89 -5.6270 2.00484
90 -5.4005 2.07063
91 -5.3332 2.00692
92 -5.3009 1.91752
93 -0.8427 -0.00000
94 -0.7370 -0.00000
95 -0.4322 -0.00000
96 -0.3083 -0.00000
97 -0.2028 -0.00000
98 -0.1194 -0.00000
99 -0.0327 -0.00000
100 -0.0108 -0.00000
101 0.1686 0.00000
102 0.2223 0.00000
103 0.2564 0.00000
104 0.3477 0.00000
105 0.3861 0.00000
106 0.3946 0.00000
107 0.4950 0.00000
108 0.5174 0.00000
109 0.5476 0.00000
110 0.6138 0.00000
111 0.6323 0.00000
112 0.6611 0.00000
113 0.6898 0.00000
114 0.7150 0.00000
115 0.7646 0.00000
116 0.7798 0.00000
117 0.8111 0.00000
118 0.8262 0.00000
119 0.8423 0.00000
120 0.8730 0.00000
121 0.9023 0.00000
122 0.9165 0.00000
123 0.9628 0.00000
124 1.0509 0.00000
125 1.0651 0.00000
126 1.0788 0.00000
127 1.1085 0.00000
128 1.1100 0.00000
129 1.1544 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
10.176 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.532 17.993 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.313 0.001 -0.003 8.439 -0.003 0.005
0.003 0.004 0.001 -4.310 0.001 -0.003 8.435 -0.002
-0.001 -0.001 -0.003 0.001 -4.307 0.005 -0.002 8.428
-0.004 -0.005 8.439 -0.003 0.005 -18.649 0.005 -0.010
-0.010 -0.014 -0.003 8.435 -0.002 0.005 -18.640 0.003
0.003 0.005 0.005 -0.002 8.428 -0.010 0.003 -18.627
total augmentation occupancy for first ion, spin component: 1
7.265 -3.080 0.099 0.199 -0.037 0.015 0.031 -0.006
-3.080 1.334 -0.074 -0.158 0.035 -0.008 -0.017 0.004
0.099 -0.074 1.590 -0.000 -0.006 0.137 -0.003 0.005
0.199 -0.158 -0.000 1.587 0.003 -0.003 0.131 -0.002
-0.037 0.035 -0.006 0.003 1.605 0.005 -0.002 0.125
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 0.125 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 4883.92645 4165.17383 5550.60362 635.79980 -465.10216 1287.92675
Hartree 6867.44250 6288.54445 7800.61820 555.94959 -397.45160 1253.46499
E(xc) -723.94695 -724.29423 -724.13154 0.21061 -0.30213 -0.17086
Local -13739.30497-12443.27352-15321.55252 -1187.97266 842.54621 -2546.47735
n-local -66.09847 -62.16930 -63.66709 -0.83494 0.49557 -1.25082
augment 10.87999 10.20947 9.97846 -0.27377 1.40260 0.01795
Kinetic 2746.42777 2743.09506 2723.47652 -2.49994 18.49899 7.81828
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.9109483 -9.9515088 -11.9116014 0.3786798 0.0874861 1.3289444
in kB -1.4083047 -1.7715647 -2.1204998 0.0674125 0.0155743 0.2365783
external PRESSURE = -1.7667897 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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-.356E+02 -.882E+02 0.880E+02 0.376E+02 0.945E+02 -.932E+02 -.204E+01 -.624E+01 0.515E+01 -.111E-04 -.706E-04 -.184E-04
-.369E+02 -.895E+02 -.725E+02 0.372E+02 0.956E+02 0.785E+02 -.276E+00 -.596E+01 -.587E+01 -.164E-04 -.293E-04 0.212E-04
-.468E+02 0.150E+02 0.516E+02 0.475E+02 -.151E+02 -.544E+02 -.665E+00 0.150E+00 0.292E+01 0.147E-04 0.665E-05 -.171E-04
-.721E+02 0.262E+02 -.190E+02 0.746E+02 -.272E+02 0.208E+02 -.249E+01 0.847E+00 -.171E+01 0.943E-05 -.242E-04 0.126E-04
0.364E+02 0.449E+02 0.193E+00 -.390E+02 -.462E+02 0.746E+00 0.260E+01 0.133E+01 -.948E+00 -.172E-04 0.677E-05 0.201E-04
0.589E+01 0.179E+01 0.530E+02 -.642E+01 -.842E-01 -.554E+02 0.536E+00 -.174E+01 0.247E+01 -.203E-05 0.253E-04 -.126E-04
0.353E+02 -.193E+01 -.289E+02 -.377E+02 0.398E+01 0.291E+02 0.237E+01 -.201E+01 -.219E+00 0.511E-05 -.427E-05 0.144E-04
0.173E+02 0.578E+02 -.252E+02 -.183E+02 -.606E+02 0.256E+02 0.108E+01 0.286E+01 -.354E+00 0.139E-04 0.443E-05 0.217E-05
-.275E+02 -.586E+02 -.562E+02 0.288E+02 0.663E+02 0.582E+02 -.117E+01 -.721E+01 -.178E+01 0.589E-05 -.465E-06 0.194E-04
-.768E+02 0.590E+02 -.458E+02 0.833E+02 -.638E+02 0.476E+02 -.592E+01 0.448E+01 -.161E+01 0.126E-04 -.628E-05 0.198E-06
-.710E+02 0.118E+02 0.645E+02 0.761E+02 -.103E+02 -.693E+02 -.517E+01 -.152E+01 0.472E+01 0.251E-04 0.527E-04 -.260E-05
-.351E+02 0.832E+02 -.319E+02 0.369E+02 -.882E+02 0.358E+02 -.189E+01 0.527E+01 -.412E+01 0.284E-05 0.257E-04 0.490E-04
-----------------------------------------------------------------------------------------------
0.329E+02 -.526E+02 -.354E+02 -.142E-13 0.512E-12 -.185E-12 -.329E+02 0.526E+02 0.354E+02 0.537E-03 -.864E-03 -.486E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.40891 10.54412 4.84494 -0.000472 -0.008141 0.042184
7.96453 7.93261 4.12673 -0.028477 0.027350 -0.015010
4.06318 9.11577 3.37093 -0.032902 -0.025701 -0.008683
19.49138 12.79764 7.33701 -0.032757 -0.078566 -0.065410
16.65419 11.63960 7.52429 0.139248 -0.334793 0.173607
17.90530 15.51830 7.33299 0.064384 -0.024887 -0.021087
8.02218 9.79762 4.22408 0.079007 0.014379 0.012445
5.00798 10.70953 3.63605 0.033143 -0.013580 0.004367
10.75640 10.79151 5.36765 -0.070974 -0.002454 -0.088370
13.37026 9.47076 5.27625 -0.078903 0.264307 0.127470
11.19280 8.43622 7.23650 -0.160534 0.006459 -0.060985
18.29535 11.52120 6.67446 0.073330 0.137703 0.176820
19.34591 14.51906 6.65465 0.149826 0.190756 0.119912
19.13661 8.44571 6.57855 -0.118813 -0.156139 -0.494234
17.18094 6.42476 5.51780 -0.271011 -0.422250 -0.656749
17.02063 7.33403 8.43896 0.093479 -0.193888 -0.387818
8.39927 10.43484 2.74343 0.056481 -0.050129 0.086903
9.21000 10.22292 5.29521 -0.168402 -0.020009 -0.045055
5.73564 11.23750 2.22300 -0.080291 0.068247 -0.098104
3.94610 11.92140 4.05811 -0.105005 0.028503 0.031226
18.07776 11.68876 5.04992 -0.000704 -0.018313 -0.231691
18.85719 10.00870 6.98451 0.073417 -0.068583 0.117498
19.20333 14.29631 5.00303 0.013052 -0.063739 -0.023450
20.77141 15.36547 6.88311 -0.141832 -0.094181 -0.126819
11.77393 9.51094 5.97548 0.094202 -0.083324 -0.019671
10.31775 9.19596 8.52144 0.148586 0.040663 0.008468
13.85013 11.14472 5.22374 -0.297702 -0.278184 0.817380
17.76160 7.39547 6.81760 0.269555 0.609690 1.073021
18.09707 7.71349 9.73233 -0.772239 -0.123553 -0.446626
18.21047 5.15927 4.93285 0.095807 -0.225217 0.255043
6.06186 9.97493 5.72514 0.002020 0.008805 -0.007688
6.64982 11.56058 5.20553 -0.007756 -0.011778 -0.014443
7.64567 10.86395 2.29113 -0.065601 0.023735 -0.037235
7.80530 7.46860 5.11075 -0.003677 -0.001409 0.021546
8.91407 7.55025 3.72391 0.014698 -0.007859 -0.004170
7.16051 7.59947 3.45224 0.005507 -0.012182 0.004540
3.26711 9.24582 2.62125 0.002580 -0.011896 -0.000180
3.59352 8.76741 4.30492 0.004379 0.003126 -0.008245
4.72688 8.31168 3.01806 -0.001292 0.017567 0.000778
5.17239 11.69787 1.57695 0.074687 -0.059747 0.084131
3.09361 11.66699 4.44466 0.044736 0.007751 -0.020297
11.24557 11.18707 4.02280 -0.067981 0.014743 -0.050505
10.73528 11.96349 6.29130 0.012936 -0.005176 0.014130
14.16426 8.52545 6.11692 0.098474 -0.043692 0.025027
13.45590 9.02307 3.85801 -0.090888 -0.096285 -0.068649
10.24554 7.44514 6.63808 0.046599 0.023867 0.067437
12.38418 7.75895 7.81937 0.011128 0.007029 0.003280
9.37274 9.53075 8.35021 -0.038930 -0.007349 -0.023746
10.79616 9.81632 9.17559 -0.030785 -0.081072 -0.078398
14.70570 11.32596 4.72312 0.510704 0.299623 -0.329865
13.89357 11.59095 6.15258 0.084981 -0.082705 -0.414168
19.31803 12.81403 8.42508 0.160925 0.066419 0.076895
20.52337 12.45071 7.15877 0.015389 0.053340 0.046528
18.48192 12.49115 4.66043 -0.029438 0.033452 0.042897
16.66954 11.51770 8.62246 0.081342 -0.004139 -0.223053
16.12716 10.78449 7.08429 -0.481603 -0.019286 0.108485
16.13776 12.56478 7.27430 -0.257631 0.231327 -0.077380
17.87974 16.52823 6.89115 0.017352 -0.049160 0.008052
17.96660 15.63260 8.42740 0.012218 -0.009072 -0.021391
16.94155 15.03727 7.10703 0.018172 -0.016526 -0.006579
19.44131 15.03619 4.42418 0.009600 0.051419 -0.024761
20.77474 16.04896 7.56702 0.011861 0.105245 0.076161
19.47019 8.34591 5.11087 -0.000249 0.004438 0.206741
20.30921 8.03776 7.38949 0.068947 -0.093889 0.096102
15.92177 5.78036 6.00827 0.075061 0.053051 -0.008985
16.93204 7.27975 4.31541 0.003553 -0.040028 0.076706
15.90199 8.31089 8.54586 0.001705 0.046764 -0.000314
16.51124 5.93764 8.60723 0.045881 0.076515 0.032942
18.26467 8.67689 9.96106 0.162476 0.493503 0.191861
18.88471 7.13037 9.93440 0.603630 -0.354848 0.187110
18.95534 5.38079 4.27524 -0.024416 0.016006 0.002503
18.49961 4.39071 5.54904 -0.123797 0.267947 -0.210380
-----------------------------------------------------------------------------------
total drift: 0.023161 -0.017808 -0.003010
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3327953774 eV
energy without entropy= -383.3722026616 energy(sigma->0) = -383.34593114
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.493 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.499 0.013 2.184
5 0.673 1.517 0.017 2.207
6 0.671 1.501 0.017 2.189
7 0.667 0.959 0.332 1.958
8 0.673 0.961 0.320 1.953
9 0.679 0.964 0.269 1.912
10 0.682 0.985 0.234 1.901
11 0.679 0.978 0.233 1.890
12 0.668 0.975 0.346 1.990
13 0.672 0.956 0.316 1.944
14 0.673 0.963 0.274 1.909
15 0.679 0.987 0.244 1.909
16 0.679 0.971 0.228 1.878
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.951 0.010 4.203
20 1.245 2.945 0.010 4.200
21 1.243 2.954 0.010 4.207
22 1.234 2.983 0.004 4.221
23 1.241 2.955 0.010 4.206
24 1.245 2.942 0.010 4.198
25 0.973 2.198 0.006 3.177
26 0.964 2.230 0.014 3.208
27 0.975 2.215 0.015 3.205
28 0.975 2.194 0.006 3.175
29 0.962 2.253 0.014 3.230
30 0.964 2.225 0.014 3.203
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 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 0.153 0.006 0.000 0.159
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.153
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.160 0.004 0.000 0.164
50 0.164 0.004 0.000 0.168
51 0.159 0.004 0.000 0.163
52 0.160 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.155
55 0.160 0.002 0.000 0.163
56 0.162 0.002 0.000 0.164
57 0.164 0.002 0.000 0.167
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.161
62 0.156 0.006 0.000 0.162
63 0.150 0.001 0.000 0.151
64 0.153 0.001 0.000 0.154
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.151
67 0.152 0.001 0.000 0.152
68 0.151 0.001 0.000 0.152
69 0.164 0.004 0.000 0.169
70 0.165 0.004 0.000 0.170
71 0.161 0.004 0.000 0.165
72 0.159 0.004 0.000 0.163
--------------------------------------------------
tot 33.13 55.79 3.04 91.95
total amount of memory used by VASP MPI-rank0 563014. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7982. 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): 674.334
User time (sec): 603.642
System time (sec): 70.692
Elapsed time (sec): 675.094
Maximum memory used (kb): 1296296.
Average memory used (kb): N/A
Minor page faults: 373546
Major page faults: 0
Voluntary context switches: 12244