iterations/neb0_image01_iter16_OUTCAR.out output for 43: 3.6A-->1.6A 715(amd-3) Si-CH2H...H2HC-Si two dimer closed (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 01:22:17
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.349 0.560 0.422- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.362 0.451 0.568- 35 1.10 34 1.10 36 1.10 7 1.87
3 0.454 0.544 0.411- 39 1.10 38 1.10 37 1.10 8 1.87
4 0.593 0.323 0.310- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.529 0.365 0.464- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.516 0.223 0.269- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.330 0.527 0.533- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.404 0.602 0.417- 20 1.66 19 1.68 1 1.86 3 1.87
9 0.225 0.510 0.555- 43 1.49 42 1.49 18 1.64 25 1.75
10 0.169 0.427 0.679- 44 1.49 45 1.49 27 1.73 25 1.75
11 0.221 0.362 0.523- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.588 0.356 0.427- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.577 0.234 0.292- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.654 0.476 0.461- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.645 0.585 0.598- 66 1.49 65 1.49 30 1.72 28 1.75
16 0.615 0.611 0.409- 68 1.49 67 1.50 29 1.72 28 1.75
17 0.333 0.587 0.608- 33 0.98 7 1.65
18 0.277 0.505 0.525- 9 1.64 7 1.65
19 0.406 0.646 0.513- 40 0.97 8 1.68
20 0.405 0.653 0.330- 41 0.97 8 1.66
21 0.617 0.307 0.495- 54 0.98 12 1.66
22 0.611 0.431 0.432- 14 1.65 12 1.65
23 0.592 0.195 0.387- 61 0.97 13 1.68
24 0.606 0.197 0.212- 62 0.97 13 1.67
25 0.205 0.432 0.587- 9 1.75 10 1.75 11 1.76
26 0.222 0.374 0.409- 48 1.02 49 1.02 11 1.72
27 0.122 0.476 0.672- 50 1.02 51 1.02 10 1.73
28 0.639 0.557 0.488- 14 1.73 16 1.75 15 1.75
29 0.626 0.592 0.299- 70 1.02 69 1.02 16 1.72
30 0.698 0.605 0.635- 71 1.02 72 1.02 15 1.72
31 0.349 0.519 0.372- 1 1.10
32 0.324 0.597 0.400- 1 1.10
33 0.357 0.619 0.595- 17 0.98
34 0.359 0.410 0.520- 2 1.10
35 0.349 0.433 0.633- 2 1.10
36 0.398 0.462 0.576- 2 1.10
37 0.485 0.572 0.410- 3 1.10
38 0.452 0.514 0.350- 3 1.10
39 0.455 0.510 0.469- 3 1.10
40 0.431 0.676 0.523- 19 0.97
41 0.433 0.662 0.301- 20 0.97
42 0.219 0.556 0.633- 9 1.49
43 0.199 0.537 0.478- 9 1.49
44 0.156 0.356 0.687- 10 1.49
45 0.192 0.452 0.761- 10 1.49
46 0.267 0.340 0.548- 11 1.49
47 0.188 0.308 0.543- 11 1.49
48 0.249 0.398 0.381- 26 1.02
49 0.194 0.385 0.375- 26 1.02
50 0.122 0.523 0.695- 27 1.02
51 0.099 0.470 0.622- 27 1.02
52 0.573 0.355 0.264- 4 1.10
53 0.628 0.328 0.291- 4 1.10
54 0.615 0.260 0.478- 21 0.98
55 0.510 0.398 0.419- 5 1.10
56 0.527 0.387 0.531- 5 1.10
57 0.512 0.316 0.466- 5 1.10
58 0.507 0.170 0.264- 6 1.10
59 0.507 0.247 0.205- 6 1.10
60 0.495 0.246 0.321- 6 1.10
61 0.595 0.147 0.384- 23 0.97
62 0.593 0.193 0.154- 24 0.97
63 0.676 0.447 0.542- 14 1.49
64 0.686 0.476 0.384- 14 1.49
65 0.618 0.647 0.605- 15 1.49
66 0.629 0.532 0.660- 15 1.49
67 0.565 0.610 0.417- 16 1.50
68 0.632 0.680 0.427- 16 1.49
69 0.610 0.553 0.269- 29 1.02
70 0.658 0.595 0.275- 29 1.02
71 0.719 0.567 0.653- 30 1.02
72 0.715 0.644 0.607- 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)
0.349253060 0.559864320 0.421637250
0.361867150 0.450908210 0.568087080
0.453580690 0.544427880 0.411171530
0.592702280 0.322775480 0.310234700
0.528658910 0.365068800 0.463828460
0.515843920 0.223062620 0.268726010
0.330179540 0.526835740 0.532674970
0.404476220 0.602021920 0.417376420
0.224915070 0.510486250 0.555347170
0.169297870 0.427475290 0.678650280
0.220933320 0.361759760 0.522780440
0.587920520 0.356323270 0.427215960
0.576741290 0.233693100 0.292338360
0.654300940 0.476199830 0.460885070
0.645195730 0.584878580 0.598302710
0.614849350 0.610922060 0.408844120
0.333485810 0.587131390 0.607918700
0.277279910 0.504945920 0.524706570
0.406137690 0.646346530 0.512527630
0.404817340 0.653066720 0.329713910
0.616537400 0.307261430 0.495264220
0.610573040 0.431387710 0.432232980
0.592058070 0.195058930 0.386584440
0.606454110 0.196672690 0.212473630
0.205330300 0.431749950 0.586789870
0.222142110 0.374265700 0.409225620
0.121786240 0.475820590 0.671507220
0.638805690 0.557260250 0.488002540
0.625990780 0.591667770 0.299160310
0.698042640 0.604686060 0.634662950
0.348824600 0.519447740 0.371587010
0.324312890 0.597018540 0.399630210
0.357248150 0.619287600 0.594876450
0.358540820 0.409906620 0.519596000
0.349200490 0.432850540 0.632597500
0.397579640 0.461902940 0.576366260
0.485368650 0.572055400 0.410395810
0.452182350 0.513821790 0.350218950
0.454547010 0.510238050 0.468599250
0.431328860 0.675763750 0.522810060
0.433157780 0.661692840 0.300844600
0.219202330 0.556162140 0.633336380
0.199461170 0.537079130 0.477613720
0.156424780 0.355769410 0.686796240
0.192348810 0.451816730 0.760538750
0.266856540 0.340089060 0.547710900
0.187799580 0.308368240 0.543124200
0.248599400 0.398173150 0.381255340
0.193658450 0.384847230 0.375207860
0.121605210 0.523424640 0.695226360
0.099126960 0.469839120 0.621708560
0.573281300 0.354535320 0.264291240
0.628028180 0.327900670 0.290649300
0.615001550 0.260124950 0.477743290
0.509524820 0.398054390 0.419285410
0.527433430 0.386506390 0.531368110
0.511869840 0.316154980 0.466182860
0.506532690 0.169946170 0.264077180
0.506589360 0.247221090 0.205353020
0.495424590 0.245957530 0.321475250
0.594738930 0.146715460 0.384329760
0.593267100 0.192687940 0.153722990
0.676312760 0.447424460 0.541531470
0.686008170 0.475793490 0.384224870
0.617767430 0.647004370 0.604961850
0.628920450 0.531944170 0.660036140
0.565090400 0.610111840 0.416614310
0.631873300 0.679739530 0.426996940
0.609602470 0.553255980 0.269319730
0.657554450 0.595180990 0.275076860
0.719454200 0.567468180 0.652503480
0.715025130 0.643819010 0.607430710
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)
0.34925306 0.55986432 0.42163725
0.36186715 0.45090821 0.56808708
0.45358069 0.54442788 0.41117153
0.59270228 0.32277548 0.31023470
0.52865891 0.36506880 0.46382846
0.51584392 0.22306262 0.26872601
0.33017954 0.52683574 0.53267497
0.40447622 0.60202192 0.41737642
0.22491507 0.51048625 0.55534717
0.16929787 0.42747529 0.67865028
0.22093332 0.36175976 0.52278044
0.58792052 0.35632327 0.42721596
0.57674129 0.23369310 0.29233836
0.65430094 0.47619983 0.46088507
0.64519573 0.58487858 0.59830271
0.61484935 0.61092206 0.40884412
0.33348581 0.58713139 0.60791870
0.27727991 0.50494592 0.52470657
0.40613769 0.64634653 0.51252763
0.40481734 0.65306672 0.32971391
0.61653740 0.30726143 0.49526422
0.61057304 0.43138771 0.43223298
0.59205807 0.19505893 0.38658444
0.60645411 0.19667269 0.21247363
0.20533030 0.43174995 0.58678987
0.22214211 0.37426570 0.40922562
0.12178624 0.47582059 0.67150722
0.63880569 0.55726025 0.48800254
0.62599078 0.59166777 0.29916031
0.69804264 0.60468606 0.63466295
0.34882460 0.51944774 0.37158701
0.32431289 0.59701854 0.39963021
0.35724815 0.61928760 0.59487645
0.35854082 0.40990662 0.51959600
0.34920049 0.43285054 0.63259750
0.39757964 0.46190294 0.57636626
0.48536865 0.57205540 0.41039581
0.45218235 0.51382179 0.35021895
0.45454701 0.51023805 0.46859925
0.43132886 0.67576375 0.52281006
0.43315778 0.66169284 0.30084460
0.21920233 0.55616214 0.63333638
0.19946117 0.53707913 0.47761372
0.15642478 0.35576941 0.68679624
0.19234881 0.45181673 0.76053875
0.26685654 0.34008906 0.54771090
0.18779958 0.30836824 0.54312420
0.24859940 0.39817315 0.38125534
0.19365845 0.38484723 0.37520786
0.12160521 0.52342464 0.69522636
0.09912696 0.46983912 0.62170856
0.57328130 0.35453532 0.26429124
0.62802818 0.32790067 0.29064930
0.61500155 0.26012495 0.47774329
0.50952482 0.39805439 0.41928541
0.52743343 0.38650639 0.53136811
0.51186984 0.31615498 0.46618286
0.50653269 0.16994617 0.26407718
0.50658936 0.24722109 0.20535302
0.49542459 0.24595753 0.32147525
0.59473893 0.14671546 0.38432976
0.59326710 0.19268794 0.15372299
0.67631276 0.44742446 0.54153147
0.68600817 0.47579349 0.38422487
0.61776743 0.64700437 0.60496185
0.62892045 0.53194417 0.66003614
0.56509040 0.61011184 0.41661431
0.63187330 0.67973953 0.42699694
0.60960247 0.55325598 0.26931973
0.65755445 0.59518099 0.27507686
0.71945420 0.56746818 0.65250348
0.71502513 0.64381901 0.60743071
position of ions in cartesian coordinates (Angst):
10.47759180 11.19728640 6.32455875
10.85601450 9.01816420 8.52130620
13.60742070 10.88855760 6.16757295
17.78106840 6.45550960 4.65352050
15.85976730 7.30137600 6.95742690
15.47531760 4.46125240 4.03089015
9.90538620 10.53671480 7.99012455
12.13428660 12.04043840 6.26064630
6.74745210 10.20972500 8.33020755
5.07893610 8.54950580 10.17975420
6.62799960 7.23519520 7.84170660
17.63761560 7.12646540 6.40823940
17.30223870 4.67386200 4.38507540
19.62902820 9.52399660 6.91327605
19.35587190 11.69757160 8.97454065
18.44548050 12.21844120 6.13266180
10.00457430 11.74262780 9.11878050
8.31839730 10.09891840 7.87059855
12.18413070 12.92693060 7.68791445
12.14452020 13.06133440 4.94570865
18.49612200 6.14522860 7.42896330
18.31719120 8.62775420 6.48349470
17.76174210 3.90117860 5.79876660
18.19362330 3.93345380 3.18710445
6.15990900 8.63499900 8.80184805
6.66426330 7.48531400 6.13838430
3.65358720 9.51641180 10.07260830
19.16417070 11.14520500 7.32003810
18.77972340 11.83335540 4.48740465
20.94127920 12.09372120 9.51994425
10.46473800 10.38895480 5.57380515
9.72938670 11.94037080 5.99445315
10.71744450 12.38575200 8.92314675
10.75622460 8.19813240 7.79394000
10.47601470 8.65701080 9.48896250
11.92738920 9.23805880 8.64549390
14.56105950 11.44110800 6.15593715
13.56547050 10.27643580 5.25328425
13.63641030 10.20476100 7.02898875
12.93986580 13.51527500 7.84215090
12.99473340 13.23385680 4.51266900
6.57606990 11.12324280 9.50004570
5.98383510 10.74158260 7.16420580
4.69274340 7.11538820 10.30194360
5.77046430 9.03633460 11.40808125
8.00569620 6.80178120 8.21566350
5.63398740 6.16736480 8.14686300
7.45798200 7.96346300 5.71883010
5.80975350 7.69694460 5.62811790
3.64815630 10.46849280 10.42839540
2.97380880 9.39678240 9.32562840
17.19843900 7.09070640 3.96436860
18.84084540 6.55801340 4.35973950
18.45004650 5.20249900 7.16614935
15.28574460 7.96108780 6.28928115
15.82300290 7.73012780 7.97052165
15.35609520 6.32309960 6.99274290
15.19598070 3.39892340 3.96115770
15.19768080 4.94442180 3.08029530
14.86273770 4.91915060 4.82212875
17.84216790 2.93430920 5.76494640
17.79801300 3.85375880 2.30584485
20.28938280 8.94848920 8.12297205
20.58024510 9.51586980 5.76337305
18.53302290 12.94008740 9.07442775
18.86761350 10.63888340 9.90054210
16.95271200 12.20223680 6.24921465
18.95619900 13.59479060 6.40495410
18.28807410 11.06511960 4.03979595
19.72663350 11.90361980 4.12615290
21.58362600 11.34936360 9.78755220
21.45075390 12.87638020 9.11146065
--------------------------------------------------------------------------------------------------------
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 1508449. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2384
Maximum index for augmentation-charges 4252 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) : 0.1616747E+04 (-0.4227517E+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 = 14261.52552838
-Hartree energ DENC = -19780.11001289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60582491
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.02134954
eigenvalues EBANDS = -934.10302059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1616.74692246 eV
energy without entropy = 1616.76827199 energy(sigma->0) = 1616.75403897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1320544E+04 (-0.1243373E+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 = 14261.52552838
-Hartree energ DENC = -19780.11001289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60582491
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05100043
eigenvalues EBANDS = -2254.71962501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.20266800 eV
energy without entropy = 296.15166758 energy(sigma->0) = 296.18566786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.6542632E+03 (-0.6507051E+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 = 14261.52552838
-Hartree energ DENC = -19780.11001289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60582491
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01628252
eigenvalues EBANDS = -2908.94808453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.06050942 eV
energy without entropy = -358.07679194 energy(sigma->0) = -358.06593693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7545908E+02 (-0.7515595E+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 = 14261.52552838
-Hartree energ DENC = -19780.11001289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60582491
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03037908
eigenvalues EBANDS = -2984.42125740
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.51958573 eV
energy without entropy = -433.54996481 energy(sigma->0) = -433.52971209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1711053E+01 (-0.1708181E+01)
number of electron 183.9999970 magnetization
augmentation part 8.2945976 magnetization
Broyden mixing:
rms(total) = 0.42657E+01 rms(broyden)= 0.42631E+01
rms(prec ) = 0.44260E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.52552838
-Hartree energ DENC = -19780.11001289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.60582491
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03057564
eigenvalues EBANDS = -2986.13250656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.23063834 eV
energy without entropy = -435.26121398 energy(sigma->0) = -435.24083022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4608235E+02 (-0.1504536E+02)
number of electron 183.9999968 magnetization
augmentation part 6.3964417 magnetization
Broyden mixing:
rms(total) = 0.20828E+01 rms(broyden)= 0.20821E+01
rms(prec ) = 0.21208E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1491
1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.52552838
-Hartree energ DENC = -20207.09760632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95598013
PAW double counting = 10126.63487921 -9981.15279385
entropy T*S EENTRO = 0.04163134
eigenvalues EBANDS = -2533.29761042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.14828594 eV
energy without entropy = -389.18991728 energy(sigma->0) = -389.16216305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3529570E+01 (-0.1238167E+01)
number of electron 183.9999969 magnetization
augmentation part 6.1026454 magnetization
Broyden mixing:
rms(total) = 0.10414E+01 rms(broyden)= 0.10411E+01
rms(prec ) = 0.10665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
1.2889 1.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.52552838
-Hartree energ DENC = -20347.25793799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.17735251
PAW double counting = 15030.92966059 -14886.16664833
entropy T*S EENTRO = 0.04218536
eigenvalues EBANDS = -2397.11056172
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.61871562 eV
energy without entropy = -385.66090098 energy(sigma->0) = -385.63277740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1457039E+01 (-0.2335888E+00)
number of electron 183.9999968 magnetization
augmentation part 6.1980944 magnetization
Broyden mixing:
rms(total) = 0.42986E+00 rms(broyden)= 0.42979E+00
rms(prec ) = 0.44895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.2682 1.0749 1.0749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.52552838
-Hartree energ DENC = -20418.40270121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.19727521
PAW double counting = 17257.39493292 -17112.84308047
entropy T*S EENTRO = 0.02890427
eigenvalues EBANDS = -2328.30424177
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.16167707 eV
energy without entropy = -384.19058134 energy(sigma->0) = -384.17131183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.5586064E+00 (-0.1037815E+00)
number of electron 183.9999969 magnetization
augmentation part 6.1698536 magnetization
Broyden mixing:
rms(total) = 0.10205E+00 rms(broyden)= 0.10194E+00
rms(prec ) = 0.12122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3499
2.2996 1.1245 0.9878 0.9878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.52552838
-Hartree energ DENC = -20498.26624466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.37930458
PAW double counting = 18923.14054242 -18778.88882130
entropy T*S EENTRO = 0.01375380
eigenvalues EBANDS = -2251.74883951
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.60307070 eV
energy without entropy = -383.61682449 energy(sigma->0) = -383.60765530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.5861397E-01 (-0.1082155E-01)
number of electron 183.9999969 magnetization
augmentation part 6.1566025 magnetization
Broyden mixing:
rms(total) = 0.77173E-01 rms(broyden)= 0.77138E-01
rms(prec ) = 0.93286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3589
2.2077 1.4845 1.1054 1.1054 0.8916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.52552838
-Hartree energ DENC = -20517.21663204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.93840635
PAW double counting = 19006.37961632 -18862.09308815
entropy T*S EENTRO = 0.02548247
eigenvalues EBANDS = -2233.34547566
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54445673 eV
energy without entropy = -383.56993920 energy(sigma->0) = -383.55295088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3939187E-01 (-0.7690840E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1587354 magnetization
Broyden mixing:
rms(total) = 0.49907E-01 rms(broyden)= 0.49858E-01
rms(prec ) = 0.64219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3071
2.2135 1.5499 1.1531 1.1531 0.8866 0.8866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.52552838
-Hartree energ DENC = -20534.29187153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23434667
PAW double counting = 18985.44447482 -18841.07169251
entropy T*S EENTRO = 0.04103258
eigenvalues EBANDS = -2216.62858886
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50506486 eV
energy without entropy = -383.54609743 energy(sigma->0) = -383.51874238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1031163E-01 (-0.2790196E-02)
number of electron 183.9999969 magnetization
augmentation part 6.1541334 magnetization
Broyden mixing:
rms(total) = 0.45509E-01 rms(broyden)= 0.45434E-01
rms(prec ) = 0.57788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
2.1951 2.1951 1.0687 1.0687 0.9459 0.9459 0.6093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.52552838
-Hartree energ DENC = -20545.25397506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47684296
PAW double counting = 18993.88872945 -18849.49790559
entropy T*S EENTRO = 0.03881419
eigenvalues EBANDS = -2205.91449314
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49475322 eV
energy without entropy = -383.53356741 energy(sigma->0) = -383.50769129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4642144E-02 (-0.4707912E-02)
number of electron 183.9999970 magnetization
augmentation part 6.1534809 magnetization
Broyden mixing:
rms(total) = 0.37338E-01 rms(broyden)= 0.37165E-01
rms(prec ) = 0.48010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3130
2.4662 2.4662 1.1557 1.1557 0.9461 0.9517 0.9517 0.4109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.52552838
-Hartree energ DENC = -20555.82170698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.65269576
PAW double counting = 18979.06931099 -18834.64716808
entropy T*S EENTRO = 0.04096522
eigenvalues EBANDS = -2195.55144195
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49011108 eV
energy without entropy = -383.53107630 energy(sigma->0) = -383.50376615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.2119247E-02 (-0.2509008E-02)
number of electron 183.9999969 magnetization
augmentation part 6.1518843 magnetization
Broyden mixing:
rms(total) = 0.20755E-01 rms(broyden)= 0.20618E-01
rms(prec ) = 0.29190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3383
2.9633 2.5885 1.0227 1.0227 1.0904 1.0904 0.9409 0.9409 0.3849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.52552838
-Hartree energ DENC = -20568.04275377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.84686884
PAW double counting = 18970.32684446 -18825.87768410
entropy T*S EENTRO = 0.03897497
eigenvalues EBANDS = -2183.54747620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48799183 eV
energy without entropy = -383.52696680 energy(sigma->0) = -383.50098349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5676112E-02 (-0.6903450E-03)
number of electron 183.9999969 magnetization
augmentation part 6.1499553 magnetization
Broyden mixing:
rms(total) = 0.13311E-01 rms(broyden)= 0.13277E-01
rms(prec ) = 0.19547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3305
3.3907 2.4956 1.0382 1.0382 1.1146 1.1146 0.9676 0.8822 0.8822 0.3814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.52552838
-Hartree energ DENC = -20578.48634400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99528209
PAW double counting = 18953.49334932 -18809.03068594
entropy T*S EENTRO = 0.03972932
eigenvalues EBANDS = -2173.27223271
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49366794 eV
energy without entropy = -383.53339726 energy(sigma->0) = -383.50691105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.8738181E-02 (-0.6390151E-03)
number of electron 183.9999969 magnetization
augmentation part 6.1488215 magnetization
Broyden mixing:
rms(total) = 0.26090E-01 rms(broyden)= 0.26008E-01
rms(prec ) = 0.30427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3255
3.6779 2.4995 1.4080 1.4080 0.9852 0.9852 0.9580 0.9816 0.9816 0.3926
0.3029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.52552838
-Hartree energ DENC = -20584.42951685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05181718
PAW double counting = 18940.68212766 -18796.21315143
entropy T*S EENTRO = 0.03825345
eigenvalues EBANDS = -2167.39917010
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50240612 eV
energy without entropy = -383.54065958 energy(sigma->0) = -383.51515728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.9833401E-02 (-0.4594765E-03)
number of electron 183.9999969 magnetization
augmentation part 6.1491674 magnetization
Broyden mixing:
rms(total) = 0.72001E-02 rms(broyden)= 0.70767E-02
rms(prec ) = 0.10265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4253
4.6463 2.4005 2.3494 1.0315 1.0315 1.1539 1.1539 0.9420 0.8453 0.8453
0.3914 0.3120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.52552838
-Hartree energ DENC = -20589.80422241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.08297338
PAW double counting = 18929.08288575 -18784.61217032
entropy T*S EENTRO = 0.03913618
eigenvalues EBANDS = -2162.06807608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51223953 eV
energy without entropy = -383.55137570 energy(sigma->0) = -383.52528492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.9699886E-02 (-0.1867152E-03)
number of electron 183.9999969 magnetization
augmentation part 6.1488996 magnetization
Broyden mixing:
rms(total) = 0.47208E-02 rms(broyden)= 0.47114E-02
rms(prec ) = 0.65236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5028
5.4587 2.6519 2.3698 1.2242 1.2242 1.2060 0.8850 0.9243 0.9243 0.9837
0.9837 0.3913 0.3095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.52552838
-Hartree energ DENC = -20595.03010738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11891936
PAW double counting = 18924.45290273 -18779.98075710
entropy T*S EENTRO = 0.03921652
eigenvalues EBANDS = -2156.88934752
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52193941 eV
energy without entropy = -383.56115593 energy(sigma->0) = -383.53501158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.9409325E-02 (-0.8849562E-04)
number of electron 183.9999969 magnetization
augmentation part 6.1489067 magnetization
Broyden mixing:
rms(total) = 0.35343E-02 rms(broyden)= 0.35295E-02
rms(prec ) = 0.46178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5252
6.0115 2.8037 2.4607 1.3010 1.3010 1.2823 0.9279 0.9279 0.9776 0.9776
0.8396 0.8396 0.3918 0.3104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.52552838
-Hartree energ DENC = -20597.26704786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11474984
PAW double counting = 18925.55293558 -18781.07925694
entropy T*S EENTRO = 0.03922149
eigenvalues EBANDS = -2154.65918483
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53134874 eV
energy without entropy = -383.57057023 energy(sigma->0) = -383.54442257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.5374688E-02 (-0.2971620E-04)
number of electron 183.9999969 magnetization
augmentation part 6.1488652 magnetization
Broyden mixing:
rms(total) = 0.35143E-02 rms(broyden)= 0.35010E-02
rms(prec ) = 0.42087E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5761
6.4614 3.1160 2.4270 1.5332 1.5332 0.9766 0.9766 1.1342 1.0654 1.0654
0.9176 0.9176 0.8153 0.3919 0.3107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.52552838
-Hartree energ DENC = -20598.15745071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11036724
PAW double counting = 18930.26680851 -18785.79290619
entropy T*S EENTRO = 0.03948448
eigenvalues EBANDS = -2153.77026072
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53672342 eV
energy without entropy = -383.57620790 energy(sigma->0) = -383.54988492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5047809E-02 (-0.2742681E-04)
number of electron 183.9999969 magnetization
augmentation part 6.1487878 magnetization
Broyden mixing:
rms(total) = 0.18182E-02 rms(broyden)= 0.18175E-02
rms(prec ) = 0.22481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6581
7.2620 3.6480 2.3388 2.3388 1.1838 1.1838 1.2489 0.9394 0.9394 1.0529
1.0529 0.8771 0.8807 0.8807 0.3919 0.3106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.52552838
-Hartree energ DENC = -20598.71082339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10212868
PAW double counting = 18934.58709538 -18790.11253279
entropy T*S EENTRO = 0.03939537
eigenvalues EBANDS = -2153.21426846
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54177123 eV
energy without entropy = -383.58116660 energy(sigma->0) = -383.55490302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.2582144E-02 (-0.1507330E-04)
number of electron 183.9999969 magnetization
augmentation part 6.1487705 magnetization
Broyden mixing:
rms(total) = 0.16063E-02 rms(broyden)= 0.15960E-02
rms(prec ) = 0.18467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6862
7.6023 3.8264 2.4266 2.4266 1.3964 1.3964 1.0635 1.0635 0.9031 0.9031
1.0619 1.0619 0.9383 0.9460 0.9460 0.3919 0.3106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.52552838
-Hartree energ DENC = -20599.00789188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09716788
PAW double counting = 18935.85999734 -18791.38485428
entropy T*S EENTRO = 0.03926577
eigenvalues EBANDS = -2152.91527219
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54435338 eV
energy without entropy = -383.58361915 energy(sigma->0) = -383.55744197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1121943E-02 (-0.5060576E-05)
number of electron 183.9999969 magnetization
augmentation part 6.1487329 magnetization
Broyden mixing:
rms(total) = 0.12642E-02 rms(broyden)= 0.12561E-02
rms(prec ) = 0.14798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7480
8.1269 4.3691 2.6400 2.6400 1.6250 1.3274 1.1250 1.1250 0.9924 0.9924
0.9029 0.9029 1.0844 1.0844 0.9116 0.9116 0.3919 0.3106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.52552838
-Hartree energ DENC = -20599.07587723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09522588
PAW double counting = 18934.54114677 -18790.06615078
entropy T*S EENTRO = 0.03941472
eigenvalues EBANDS = -2152.84646866
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54547532 eV
energy without entropy = -383.58489004 energy(sigma->0) = -383.55861356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.7718111E-03 (-0.3810412E-05)
number of electron 183.9999969 magnetization
augmentation part 6.1486482 magnetization
Broyden mixing:
rms(total) = 0.77578E-03 rms(broyden)= 0.77526E-03
rms(prec ) = 0.87876E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7502
8.2279 4.8612 2.5661 2.5661 1.5582 1.5582 1.0825 1.0825 1.1646 1.1646
1.1466 0.9142 0.9142 0.9942 0.9942 0.8785 0.8785 0.3919 0.3106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.52552838
-Hartree energ DENC = -20599.13765008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09500655
PAW double counting = 18934.19235966 -18789.71751892
entropy T*S EENTRO = 0.03936197
eigenvalues EBANDS = -2152.78504028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54624713 eV
energy without entropy = -383.58560910 energy(sigma->0) = -383.55936779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.2018134E-03 (-0.7128964E-06)
number of electron 183.9999969 magnetization
augmentation part 6.1486340 magnetization
Broyden mixing:
rms(total) = 0.29051E-03 rms(broyden)= 0.28480E-03
rms(prec ) = 0.35917E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7743
8.4780 5.1202 2.6435 2.6435 1.8664 1.8664 1.1306 1.1306 1.1875 1.1875
0.9905 0.9905 0.9024 0.9024 1.0320 0.9175 0.9175 0.8775 0.3919 0.3106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.52552838
-Hartree energ DENC = -20599.13600538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09470849
PAW double counting = 18934.35844661 -18789.88375967
entropy T*S EENTRO = 0.03931494
eigenvalues EBANDS = -2152.78638791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54644895 eV
energy without entropy = -383.58576388 energy(sigma->0) = -383.55955392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1727907E-03 (-0.7202407E-06)
number of electron 183.9999969 magnetization
augmentation part 6.1486701 magnetization
Broyden mixing:
rms(total) = 0.52038E-03 rms(broyden)= 0.51891E-03
rms(prec ) = 0.58825E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7837
8.6271 5.4128 2.9986 2.4532 1.8790 1.8790 1.1233 1.1233 1.2263 1.2263
0.9708 0.9708 0.9231 0.9231 1.0949 1.0949 1.0694 0.8792 0.8792 0.3919
0.3106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.52552838
-Hartree energ DENC = -20599.14138952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09431041
PAW double counting = 18933.84114885 -18789.36639285
entropy T*S EENTRO = 0.03929322
eigenvalues EBANDS = -2152.78082582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54662174 eV
energy without entropy = -383.58591496 energy(sigma->0) = -383.55971948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7643729E-04 (-0.2505204E-06)
number of electron 183.9999969 magnetization
augmentation part 6.1486716 magnetization
Broyden mixing:
rms(total) = 0.11895E-03 rms(broyden)= 0.11564E-03
rms(prec ) = 0.15232E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8130
8.7314 5.6644 3.2221 2.4503 2.1590 2.1590 1.1680 1.1680 1.2485 1.2485
1.2523 1.2523 0.9942 0.9942 0.9162 0.9162 0.9417 0.9417 0.8777 0.8777
0.3919 0.3106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.52552838
-Hartree energ DENC = -20599.14632978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09442621
PAW double counting = 18933.75931260 -18789.28458101
entropy T*S EENTRO = 0.03932051
eigenvalues EBANDS = -2152.77608068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54669817 eV
energy without entropy = -383.58601868 energy(sigma->0) = -383.55980501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.5987198E-04 (-0.2456865E-06)
number of electron 183.9999969 magnetization
augmentation part 6.1486613 magnetization
Broyden mixing:
rms(total) = 0.15227E-03 rms(broyden)= 0.15144E-03
rms(prec ) = 0.17385E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8279
8.8397 5.9656 3.7857 2.5053 2.5053 1.1578 1.1578 1.5023 1.3964 1.3964
1.2988 1.2988 0.9869 0.9869 0.9166 0.9166 1.0484 1.0484 0.8755 0.8755
0.8751 0.3919 0.3106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.52552838
-Hartree energ DENC = -20599.14848084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09442797
PAW double counting = 18933.71164058 -18789.23692814
entropy T*S EENTRO = 0.03932721
eigenvalues EBANDS = -2152.77397880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54675805 eV
energy without entropy = -383.58608526 energy(sigma->0) = -383.55986712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1992533E-04 (-0.9763277E-07)
number of electron 183.9999969 magnetization
augmentation part 6.1486618 magnetization
Broyden mixing:
rms(total) = 0.68668E-04 rms(broyden)= 0.68393E-04
rms(prec ) = 0.80479E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8607
8.8937 6.2539 4.0991 2.5726 2.5726 1.9294 1.9294 1.2177 1.2177 1.2097
1.2097 1.2317 1.2317 0.9930 0.9930 0.9171 0.9171 0.9183 0.9183 0.9666
0.8816 0.8816 0.3919 0.3106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.52552838
-Hartree energ DENC = -20599.14997223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09442339
PAW double counting = 18933.65657424 -18789.18185568
entropy T*S EENTRO = 0.03931807
eigenvalues EBANDS = -2152.77249974
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54677797 eV
energy without entropy = -383.58609605 energy(sigma->0) = -383.55988400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.1444954E-04 (-0.6700325E-07)
number of electron 183.9999969 magnetization
augmentation part 6.1486689 magnetization
Broyden mixing:
rms(total) = 0.74102E-04 rms(broyden)= 0.73878E-04
rms(prec ) = 0.82790E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8561
8.9562 6.4743 4.4496 2.7835 2.5304 1.9409 1.7391 1.1997 1.1997 1.1373
1.1373 1.2484 1.2484 0.9901 0.9901 0.9148 0.9148 1.0898 1.0898 0.9045
0.9045 0.9696 0.8883 0.3919 0.3106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.52552838
-Hartree energ DENC = -20599.14941622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09441630
PAW double counting = 18933.78068892 -18789.30596678
entropy T*S EENTRO = 0.03931309
eigenvalues EBANDS = -2152.77306171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54679242 eV
energy without entropy = -383.58610551 energy(sigma->0) = -383.55989678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4709782E-05 (-0.2327090E-07)
number of electron 183.9999969 magnetization
augmentation part 6.1486689 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14261.52552838
-Hartree energ DENC = -20599.14956811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09443290
PAW double counting = 18933.84396836 -18789.36924207
entropy T*S EENTRO = 0.03931549
eigenvalues EBANDS = -2152.77293767
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.54679713 eV
energy without entropy = -383.58611262 energy(sigma->0) = -383.55990229
--------------------------------------------------------------------------------------------------------
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 -57.6029 2 -57.5226 3 -57.9197 4 -57.7032 5 -57.6316
6 -58.0371 7 -93.1672 8 -93.4784 9 -93.2764 10 -92.9891
11 -92.9438 12 -93.2446 13 -93.6027 14 -93.2783 15 -93.0109
16 -93.1537 17 -79.4714 18 -79.9047 19 -80.4082 20 -80.1700
21 -79.5630 22 -79.9184 23 -80.5187 24 -80.2938 25 -72.1505
26 -72.3361 27 -72.4773 28 -72.1379 29 -72.6336 30 -72.3794
31 -41.7065 32 -41.6261 33 -43.5319 34 -41.3332 35 -41.2797
36 -41.3662 37 -41.7132 38 -41.7292 39 -41.6820 40 -44.7649
41 -44.5974 42 -40.0357 43 -39.9375 44 -39.9944 45 -39.9874
46 -39.9015 47 -39.9795 48 -43.0503 49 -43.0653 50 -43.1742
51 -43.1881 52 -41.8297 53 -41.7331 54 -43.6364 55 -41.4570
56 -41.3929 57 -41.4691 58 -41.8212 59 -41.8716 60 -41.8041
61 -44.8294 62 -44.7285 63 -40.0465 64 -40.0074 65 -40.0797
66 -40.0557 67 -40.0954 68 -40.1332 69 -43.3450 70 -43.3310
71 -43.0878 72 -43.0977
E-fermi : -5.3258 XC(G=0): -1.0455 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0784 2.00000
2 -24.9233 2.00000
3 -24.5120 2.00000
4 -24.4201 2.00000
5 -24.2592 2.00000
6 -24.1998 2.00000
7 -23.7318 2.00000
8 -23.6757 2.00000
9 -20.8259 2.00000
10 -20.6628 2.00000
11 -20.5297 2.00000
12 -20.4788 2.00000
13 -19.7859 2.00000
14 -19.7113 2.00000
15 -17.3294 2.00000
16 -17.2163 2.00000
17 -16.8326 2.00000
18 -16.7333 2.00000
19 -16.4351 2.00000
20 -16.3471 2.00000
21 -13.7441 2.00000
22 -13.7294 2.00000
23 -13.4630 2.00000
24 -13.3344 2.00000
25 -13.0032 2.00000
26 -12.9551 2.00000
27 -12.5462 2.00000
28 -12.4193 2.00000
29 -12.4053 2.00000
30 -12.3225 2.00000
31 -11.8213 2.00000
32 -11.7485 2.00000
33 -11.7274 2.00000
34 -11.5926 2.00000
35 -11.5021 2.00000
36 -11.4629 2.00000
37 -10.7156 2.00000
38 -10.6226 2.00000
39 -10.3202 2.00000
40 -10.2182 2.00000
41 -10.0343 2.00000
42 -9.9797 2.00000
43 -9.8855 2.00000
44 -9.8026 2.00000
45 -9.7954 2.00000
46 -9.7701 2.00000
47 -9.7022 2.00000
48 -9.6181 2.00000
49 -9.5598 2.00000
50 -9.4990 2.00000
51 -9.3686 2.00000
52 -9.3259 2.00000
53 -9.2866 2.00000
54 -9.1725 2.00000
55 -9.1653 2.00000
56 -9.1029 2.00000
57 -8.8426 2.00000
58 -8.8005 2.00000
59 -8.7459 2.00000
60 -8.7089 2.00000
61 -8.6307 2.00000
62 -8.4790 2.00000
63 -8.3092 2.00000
64 -8.2487 2.00000
65 -8.2166 2.00000
66 -8.1401 2.00000
67 -8.0267 2.00000
68 -8.0223 2.00000
69 -7.8613 2.00000
70 -7.7864 2.00000
71 -7.7351 2.00000
72 -7.5501 2.00000
73 -7.4825 2.00000
74 -7.3903 2.00000
75 -7.3178 2.00000
76 -7.2410 2.00000
77 -7.2024 2.00000
78 -7.1183 2.00000
79 -7.0884 2.00000
80 -7.0082 2.00000
81 -6.8804 2.00000
82 -6.8439 2.00000
83 -6.7193 2.00000
84 -6.6717 2.00000
85 -6.2537 2.00000
86 -6.2419 2.00000
87 -6.0474 2.00000
88 -6.0254 2.00001
89 -5.8128 2.00308
90 -5.5526 2.06806
91 -5.5082 2.02685
92 -5.4608 1.90200
93 -0.9360 -0.00000
94 -0.7468 -0.00000
95 -0.5309 -0.00000
96 -0.4590 -0.00000
97 -0.2946 -0.00000
98 -0.2705 -0.00000
99 -0.1180 -0.00000
100 -0.0634 -0.00000
101 0.0310 0.00000
102 0.1937 0.00000
103 0.2228 0.00000
104 0.2435 0.00000
105 0.2920 0.00000
106 0.3472 0.00000
107 0.3921 0.00000
108 0.4304 0.00000
109 0.4644 0.00000
110 0.4736 0.00000
111 0.5226 0.00000
112 0.5858 0.00000
113 0.6004 0.00000
114 0.6586 0.00000
115 0.7067 0.00000
116 0.7136 0.00000
117 0.7409 0.00000
118 0.7706 0.00000
119 0.8015 0.00000
120 0.8236 0.00000
121 0.8502 0.00000
122 0.8719 0.00000
123 0.9184 0.00000
124 0.9231 0.00000
125 0.9915 0.00000
126 1.0146 0.00000
127 1.0637 0.00000
128 1.0663 0.00000
129 1.0880 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
10.181 13.538 0.000 -0.003 -0.001 -0.001 0.010 0.004
13.538 18.002 0.000 -0.004 -0.002 -0.001 0.014 0.006
0.000 0.000 -4.317 -0.002 0.003 8.447 0.005 -0.005
-0.003 -0.004 -0.002 -4.313 -0.001 0.005 8.440 0.002
-0.001 -0.002 0.003 -0.001 -4.313 -0.005 0.002 8.440
-0.001 -0.001 8.447 0.005 -0.005 -18.665 -0.009 0.010
0.010 0.014 0.005 8.440 0.002 -0.009 -18.651 -0.004
0.004 0.006 -0.005 0.002 8.440 0.010 -0.004 -18.652
total augmentation occupancy for first ion, spin component: 1
7.264 -3.079 0.019 -0.194 -0.116 0.002 -0.030 -0.018
-3.079 1.331 -0.014 0.156 0.085 -0.001 0.017 0.010
0.019 -0.014 1.593 -0.005 0.003 0.136 0.005 -0.006
-0.194 0.156 -0.005 1.600 -0.007 0.005 0.128 0.002
-0.116 0.085 0.003 -0.007 1.592 -0.006 0.002 0.128
0.002 -0.001 0.136 0.005 -0.006 0.012 0.001 -0.001
-0.030 0.017 0.005 0.128 0.002 0.001 0.011 0.000
-0.018 0.010 -0.006 0.002 0.128 -0.001 0.000 0.011
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 2997.48464 5397.70419 5866.32420 961.59440 1029.07352 -825.55792
Hartree 5087.89016 7419.57758 8091.67602 728.17505 866.54287 -786.62701
E(xc) -724.01656 -723.56670 -724.02720 0.72218 0.40421 0.00848
Local -10066.20936-14779.59347-15962.49087 -1647.20776 -1882.62125 1624.73177
n-local -63.47644 -63.56853 -66.45133 0.24854 0.51184 1.16111
augment 10.07718 9.31194 11.93105 -2.13452 -0.59521 -0.49978
Kinetic 2734.05153 2716.14351 2758.87025 -41.22083 -13.03980 -13.13951
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4361111 -11.2287247 -11.4051330 0.1770531 0.2761686 0.0771373
in kB -2.0358531 -1.9989342 -2.0303384 0.0315189 0.0491635 0.0137320
external PRESSURE = -2.0217086 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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-.209E+02 0.126E+03 -.139E+02 0.217E+02 -.134E+03 0.138E+02 -.777E+00 0.825E+01 0.911E-01 -.844E-06 0.167E-04 0.218E-04
0.167E+02 0.293E+02 0.111E+03 -.199E+02 -.301E+02 -.118E+03 0.317E+01 0.805E+00 0.763E+01 -.296E-05 0.647E-05 0.142E-04
-.553E+02 0.218E+02 -.396E+02 0.566E+02 -.230E+02 0.421E+02 -.136E+01 0.125E+01 -.248E+01 -.806E-06 0.152E-04 -.522E-05
-.680E+02 0.237E+01 0.333E+02 0.699E+02 -.239E+01 -.357E+02 -.197E+01 0.207E-01 0.237E+01 -.248E-05 0.192E-04 0.148E-04
0.119E+02 -.502E+02 -.262E+02 -.136E+02 0.527E+02 0.264E+02 0.168E+01 -.255E+01 -.271E+00 0.344E-05 -.171E-04 -.168E-04
0.276E+01 0.150E+02 -.515E+02 -.381E+01 -.172E+02 0.534E+02 0.103E+01 0.219E+01 -.195E+01 -.907E-06 0.171E-04 -.251E-04
0.264E+02 -.304E+02 0.111E+01 -.294E+02 0.304E+02 -.868E+00 0.299E+01 0.244E-01 -.246E+00 0.888E-05 0.223E-05 0.368E-05
-.226E+02 -.633E+02 0.635E+00 0.236E+02 0.662E+02 -.103E+00 -.103E+01 -.285E+01 -.547E+00 -.960E-05 -.305E-04 0.937E-05
0.210E+02 0.344E+02 0.651E+02 -.246E+02 -.398E+02 -.684E+02 0.356E+01 0.540E+01 0.324E+01 -.723E-05 0.179E-04 0.109E-04
-.885E+02 -.239E+02 0.530E+02 0.953E+02 0.245E+02 -.557E+02 -.672E+01 -.586E+00 0.263E+01 -.260E-04 -.313E-05 0.242E-04
-.774E+02 0.420E+02 -.378E+02 0.818E+02 -.472E+02 0.397E+02 -.448E+01 0.520E+01 -.199E+01 -.842E-04 0.642E-04 -.569E-04
-.664E+02 -.723E+02 0.137E+02 0.700E+02 0.777E+02 -.165E+02 -.355E+01 -.553E+01 0.277E+01 -.762E-04 -.891E-04 0.143E-04
-----------------------------------------------------------------------------------------------
-.431E+02 0.221E+02 0.925E+02 -.128E-12 0.441E-12 0.313E-12 0.431E+02 -.221E+02 -.925E+02 0.134E-02 0.490E-03 0.912E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.47759 11.19729 6.32456 0.012256 0.006104 -0.006209
10.85601 9.01816 8.52131 0.000393 -0.002088 0.001543
13.60742 10.88856 6.16757 0.004680 -0.000347 -0.004207
17.78107 6.45551 4.65352 0.001187 0.002496 0.004175
15.85977 7.30138 6.95743 0.002775 0.000503 0.002826
15.47532 4.46125 4.03089 0.000840 0.000240 0.002608
9.90539 10.53671 7.99012 -0.000574 -0.004636 -0.000088
12.13429 12.04044 6.26065 -0.018636 -0.002557 0.005501
6.74745 10.20972 8.33021 0.005440 -0.018743 -0.002143
5.07894 8.54951 10.17975 0.001030 0.009980 -0.003464
6.62800 7.23520 7.84171 -0.003877 0.010135 -0.002264
17.63762 7.12647 6.40824 -0.006866 0.000824 -0.005347
17.30224 4.67386 4.38508 -0.005282 0.001014 0.000081
19.62903 9.52400 6.91328 0.012369 -0.000964 0.019289
19.35587 11.69757 8.97454 0.073584 0.037071 0.049012
18.44548 12.21844 6.13266 -0.032791 -0.006963 0.098059
10.00457 11.74263 9.11878 -0.006895 -0.006922 0.004942
8.31840 10.09892 7.87060 -0.011974 0.002666 0.000256
12.18413 12.92693 7.68791 -0.000720 -0.006848 0.002505
12.14452 13.06133 4.94571 -0.001709 0.005386 0.010304
18.49612 6.14523 7.42896 -0.000601 -0.003434 0.000564
18.31719 8.62775 6.48349 -0.006556 -0.001518 -0.005041
17.76174 3.90118 5.79877 0.004776 0.001567 0.002655
18.19362 3.93345 3.18710 0.002487 -0.002288 -0.003812
6.15991 8.63500 8.80185 -0.000030 0.008491 -0.001424
6.66426 7.48531 6.13838 -0.003636 0.004050 -0.000925
3.65359 9.51641 10.07261 0.000623 -0.000539 0.000725
19.16417 11.14520 7.32004 -0.031416 0.001069 -0.100468
18.77972 11.83336 4.48740 -0.022405 0.007560 0.039176
20.94128 12.09372 9.51994 0.058687 0.010657 0.003373
10.46474 10.38895 5.57381 -0.001291 -0.004103 -0.001357
9.72939 11.94037 5.99445 -0.002887 -0.005711 0.000709
10.71744 12.38575 8.92315 0.006001 0.002927 -0.004029
10.75622 8.19813 7.79394 -0.000134 -0.002865 0.001865
10.47601 8.65701 9.48896 0.001461 -0.001843 0.000866
11.92739 9.23806 8.64549 -0.003830 0.000175 -0.000916
14.56106 11.44111 6.15594 0.000356 0.001291 0.002120
13.56547 10.27644 5.25328 0.002935 -0.002983 -0.002390
13.63641 10.20476 7.02899 -0.002765 0.002815 0.000161
12.93987 13.51528 7.84215 -0.001053 0.004887 -0.001062
12.99473 13.23386 4.51267 0.001093 0.000416 -0.005967
6.57607 11.12324 9.50005 -0.001912 0.001838 0.000509
5.98384 10.74158 7.16421 -0.004402 0.002677 -0.005444
4.69274 7.11539 10.30194 0.000304 -0.002432 0.004670
5.77046 9.03633 11.40808 0.002174 0.002917 0.001420
8.00570 6.80178 8.21566 0.002130 -0.003330 -0.004385
5.63399 6.16736 8.14686 -0.001443 -0.004197 -0.001437
7.45798 7.96346 5.71883 -0.002312 0.002229 -0.002545
5.80975 7.69694 5.62812 0.003744 0.003939 -0.000397
3.64816 10.46849 10.42840 0.002139 0.001992 -0.002370
2.97381 9.39678 9.32563 0.005943 0.002854 0.007924
17.19844 7.09071 3.96437 -0.000159 0.001706 -0.001664
18.84085 6.55801 4.35974 0.002406 0.000119 -0.001290
18.45005 5.20250 7.16615 0.001232 0.004347 -0.000484
15.28574 7.96109 6.28928 -0.002568 0.005892 -0.002444
15.82300 7.73013 7.97052 -0.001827 -0.000053 -0.002733
15.35610 6.32310 6.99274 -0.000965 0.003182 -0.004590
15.19598 3.39892 3.96116 0.003578 -0.002537 0.003015
15.19768 4.94442 3.08030 -0.002470 -0.002985 0.004261
14.86274 4.91915 4.82213 0.000550 -0.003899 0.002783
17.84217 2.93431 5.76495 0.007949 0.001570 -0.002136
17.79801 3.85376 2.30584 0.002135 0.002163 0.000647
20.28938 8.94849 8.12297 0.001054 0.000024 -0.005364
20.58025 9.51587 5.76337 -0.000449 0.002204 -0.006337
18.53302 12.94009 9.07443 -0.009299 0.001946 -0.010008
18.86761 10.63888 9.90054 -0.011977 -0.021947 0.000498
16.95271 12.20224 6.24921 0.020950 0.004142 -0.007132
18.95620 13.59479 6.40495 0.001327 -0.004857 -0.015542
18.28807 11.06512 4.03980 -0.044413 -0.039564 -0.037416
19.72663 11.90362 4.12615 0.076173 0.005186 -0.028825
21.58363 11.34936 9.78755 -0.040774 0.045855 -0.019238
21.45075 12.87638 9.11146 -0.035865 -0.057952 0.033850
-----------------------------------------------------------------------------------
total drift: 0.003299 0.026027 0.003744
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5467971298 eV
energy without entropy= -383.5861126189 energy(sigma->0) = -383.55990229
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 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 1.492 0.013 2.177
5 0.672 1.504 0.017 2.194
6 0.672 1.504 0.017 2.192
7 0.666 0.959 0.334 1.960
8 0.672 0.959 0.317 1.947
9 0.674 0.965 0.272 1.911
10 0.678 0.982 0.237 1.897
11 0.679 0.981 0.235 1.896
12 0.667 0.959 0.334 1.960
13 0.672 0.958 0.318 1.948
14 0.674 0.967 0.273 1.914
15 0.678 0.982 0.239 1.899
16 0.679 0.978 0.238 1.895
17 1.244 2.947 0.011 4.202
18 1.233 2.980 0.004 4.217
19 1.243 2.949 0.010 4.202
20 1.246 2.943 0.011 4.199
21 1.245 2.946 0.011 4.202
22 1.235 2.974 0.005 4.214
23 1.242 2.951 0.010 4.203
24 1.245 2.944 0.010 4.200
25 0.976 2.190 0.006 3.171
26 0.963 2.237 0.014 3.214
27 0.962 2.238 0.014 3.213
28 0.974 2.199 0.006 3.178
29 0.963 2.237 0.014 3.214
30 0.963 2.234 0.014 3.211
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 0.163
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 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 0.152 0.001 0.000 0.153
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 0.166
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.04 91.91
total amount of memory used by VASP MPI-rank0 1508449. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7971. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 303.647
User time (sec): 299.083
System time (sec): 4.563
Elapsed time (sec): 303.888
Maximum memory used (kb): 2867604.
Average memory used (kb): N/A
Minor page faults: 235416
Major page faults: 0
Voluntary context switches: 4800