iterations/neb0_image07_iter43_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 07:12:41
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 0.221 0.526 0.335- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.273 0.396 0.287- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.649 0.643 0.477- 53 1.09 52 1.12 12 1.78 13 1.86
5 0.564 0.588 0.519- 55 1.12 57 1.19 56 1.25 12 1.84
6 0.590 0.777 0.477- 60 1.10 59 1.10 58 1.10 13 1.89
7 0.274 0.489 0.293- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.174 0.535 0.254- 20 1.66 19 1.67 1 1.86 3 1.87
9 0.365 0.538 0.368- 42 1.47 43 1.50 18 1.65 25 1.75
10 0.445 0.467 0.347- 45 1.48 44 1.58 25 1.73 27 1.97
11 0.379 0.419 0.496- 47 1.50 46 1.50 26 1.73 25 1.74
12 0.611 0.581 0.441- 22 1.65 21 1.71 4 1.78 5 1.84
13 0.639 0.728 0.431- 24 1.66 23 1.68 4 1.86 6 1.89
14 0.631 0.423 0.427- 64 1.48 63 1.51 22 1.64 28 1.75
15 0.566 0.322 0.356- 65 1.49 66 1.50 28 1.73 30 1.74
16 0.561 0.368 0.552- 67 1.50 68 1.50 29 1.69 28 1.79
17 0.287 0.520 0.194- 33 0.98 7 1.65
18 0.313 0.511 0.365- 9 1.65 7 1.65
19 0.199 0.562 0.161- 40 0.97 8 1.67
20 0.139 0.595 0.283- 41 0.97 8 1.66
21 0.593 0.587 0.334- 54 1.00 12 1.71
22 0.624 0.501 0.453- 14 1.64 12 1.65
23 0.633 0.716 0.321- 61 0.97 13 1.68
24 0.685 0.772 0.446- 62 0.96 13 1.66
25 0.396 0.471 0.409- 10 1.73 11 1.74 9 1.75
26 0.351 0.458 0.581- 48 1.01 49 1.02 11 1.73
27 0.443 0.563 0.318- 51 1.08 10 1.97
28 0.585 0.371 0.443- 15 1.73 14 1.75 16 1.79
29 0.596 0.386 0.635- 69 1.02 70 1.02 16 1.69
30 0.600 0.258 0.316- 72 1.01 71 1.02 15 1.74
31 0.209 0.497 0.393- 1 1.10
32 0.229 0.577 0.359- 1 1.10
33 0.262 0.542 0.164- 17 0.98
34 0.268 0.372 0.352- 2 1.10
35 0.305 0.376 0.260- 2 1.10
36 0.246 0.379 0.242- 2 1.10
37 0.116 0.461 0.187- 3 1.10
38 0.127 0.437 0.299- 3 1.10
39 0.165 0.415 0.213- 3 1.10
40 0.180 0.584 0.117- 19 0.97
41 0.110 0.582 0.308- 20 0.97
42 0.381 0.558 0.279- 9 1.47
43 0.366 0.597 0.431- 9 1.50
44 0.479 0.434 0.413- 10 1.58
45 0.454 0.438 0.258- 10 1.48
46 0.348 0.369 0.455- 11 1.50
47 0.420 0.387 0.533- 11 1.50
48 0.320 0.475 0.569- 26 1.01
49 0.367 0.490 0.624- 26 1.02
50 0.488 0.561 0.318-
51 0.433 0.584 0.382- 27 1.08
52 0.638 0.642 0.548- 4 1.12
53 0.684 0.628 0.468- 4 1.09
54 0.607 0.625 0.300- 21 1.00
55 0.561 0.587 0.593- 5 1.12
56 0.562 0.528 0.494- 5 1.25
57 0.537 0.623 0.483- 5 1.19
58 0.589 0.827 0.448- 6 1.10
59 0.592 0.783 0.550- 6 1.10
60 0.557 0.753 0.462- 6 1.10
61 0.640 0.753 0.283- 23 0.97
62 0.685 0.805 0.493- 24 0.96
63 0.642 0.418 0.329- 14 1.51
64 0.670 0.403 0.481- 14 1.48
65 0.524 0.290 0.389- 15 1.49
66 0.557 0.365 0.276- 15 1.50
67 0.524 0.417 0.562- 16 1.50
68 0.543 0.298 0.563- 16 1.50
69 0.602 0.435 0.653- 29 1.02
70 0.623 0.358 0.652- 29 1.02
71 0.625 0.270 0.273- 30 1.02
72 0.609 0.221 0.357- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.220631470 0.526132320 0.334811260
0.272848080 0.395528500 0.287065830
0.142702190 0.454758690 0.236540890
0.649063000 0.643347280 0.477369330
0.563898830 0.588113650 0.518524330
0.589683620 0.776721020 0.477254420
0.274156540 0.488810990 0.293035450
0.174098040 0.534539280 0.254118650
0.364966480 0.538367330 0.368062250
0.444817810 0.467201440 0.346811060
0.379253030 0.419333610 0.495823530
0.610988990 0.580507890 0.441040810
0.638649970 0.728351420 0.431357510
0.631088780 0.422558110 0.427106690
0.565688900 0.321947710 0.356041680
0.560667970 0.367754000 0.552247590
0.286862830 0.519718420 0.194062760
0.313081230 0.511487230 0.364723920
0.198515320 0.561623480 0.160636940
0.138670340 0.594613460 0.282840390
0.592533660 0.587347970 0.333502730
0.624314330 0.501260400 0.453432520
0.632867740 0.715870640 0.321390580
0.685331810 0.771770180 0.446185990
0.396134110 0.471090270 0.408618410
0.350644820 0.458016710 0.581498820
0.442611660 0.563166500 0.317937640
0.584848230 0.370924760 0.442871060
0.596447780 0.386466050 0.635316170
0.599747970 0.258217340 0.316169680
0.209285210 0.497391600 0.393327330
0.229095550 0.576760520 0.358849900
0.261935000 0.542101300 0.163955200
0.267574570 0.372060240 0.352459230
0.304517470 0.376211240 0.260398440
0.246078280 0.378724210 0.242168470
0.116161430 0.461125760 0.186505650
0.127061180 0.437376210 0.298920440
0.164920150 0.414587460 0.213240030
0.179621260 0.583762220 0.116760710
0.110178940 0.581827250 0.308407440
0.381105120 0.557548280 0.278969820
0.365681100 0.596576370 0.430872680
0.479122660 0.433591450 0.413106960
0.453563930 0.437901540 0.258093850
0.348094760 0.369218020 0.455478900
0.420148150 0.386561870 0.532770340
0.319522760 0.475470500 0.568831220
0.366776590 0.489502360 0.623761950
0.487571910 0.560915270 0.318020290
0.433493040 0.584382700 0.381896530
0.638142750 0.641842830 0.548474640
0.683651990 0.627745700 0.467620440
0.607067370 0.624550910 0.300082490
0.560797470 0.586868910 0.592624120
0.561618080 0.528361270 0.493529870
0.537080410 0.622913600 0.483185390
0.588828480 0.827230080 0.447524110
0.591552350 0.782831260 0.550220670
0.557330180 0.753294450 0.462130610
0.640499420 0.752913750 0.282735640
0.685171610 0.804786710 0.493043510
0.641680970 0.418335210 0.328701600
0.670181840 0.402688640 0.481354030
0.523811690 0.290129190 0.388730610
0.557230420 0.365175910 0.276467280
0.523626070 0.417254040 0.562118990
0.543101290 0.297761700 0.562670890
0.601687990 0.434860310 0.653133510
0.623306920 0.357520440 0.651706020
0.624590270 0.270269580 0.273134090
0.609395640 0.220825390 0.357425290
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)
0.22063147 0.52613232 0.33481126
0.27284808 0.39552850 0.28706583
0.14270219 0.45475869 0.23654089
0.64906300 0.64334728 0.47736933
0.56389883 0.58811365 0.51852433
0.58968362 0.77672102 0.47725442
0.27415654 0.48881099 0.29303545
0.17409804 0.53453928 0.25411865
0.36496648 0.53836733 0.36806225
0.44481781 0.46720144 0.34681106
0.37925303 0.41933361 0.49582353
0.61098899 0.58050789 0.44104081
0.63864997 0.72835142 0.43135751
0.63108878 0.42255811 0.42710669
0.56568890 0.32194771 0.35604168
0.56066797 0.36775400 0.55224759
0.28686283 0.51971842 0.19406276
0.31308123 0.51148723 0.36472392
0.19851532 0.56162348 0.16063694
0.13867034 0.59461346 0.28284039
0.59253366 0.58734797 0.33350273
0.62431433 0.50126040 0.45343252
0.63286774 0.71587064 0.32139058
0.68533181 0.77177018 0.44618599
0.39613411 0.47109027 0.40861841
0.35064482 0.45801671 0.58149882
0.44261166 0.56316650 0.31793764
0.58484823 0.37092476 0.44287106
0.59644778 0.38646605 0.63531617
0.59974797 0.25821734 0.31616968
0.20928521 0.49739160 0.39332733
0.22909555 0.57676052 0.35884990
0.26193500 0.54210130 0.16395520
0.26757457 0.37206024 0.35245923
0.30451747 0.37621124 0.26039844
0.24607828 0.37872421 0.24216847
0.11616143 0.46112576 0.18650565
0.12706118 0.43737621 0.29892044
0.16492015 0.41458746 0.21324003
0.17962126 0.58376222 0.11676071
0.11017894 0.58182725 0.30840744
0.38110512 0.55754828 0.27896982
0.36568110 0.59657637 0.43087268
0.47912266 0.43359145 0.41310696
0.45356393 0.43790154 0.25809385
0.34809476 0.36921802 0.45547890
0.42014815 0.38656187 0.53277034
0.31952276 0.47547050 0.56883122
0.36677659 0.48950236 0.62376195
0.48757191 0.56091527 0.31802029
0.43349304 0.58438270 0.38189653
0.63814275 0.64184283 0.54847464
0.68365199 0.62774570 0.46762044
0.60706737 0.62455091 0.30008249
0.56079747 0.58686891 0.59262412
0.56161808 0.52836127 0.49352987
0.53708041 0.62291360 0.48318539
0.58882848 0.82723008 0.44752411
0.59155235 0.78283126 0.55022067
0.55733018 0.75329445 0.46213061
0.64049942 0.75291375 0.28273564
0.68517161 0.80478671 0.49304351
0.64168097 0.41833521 0.32870160
0.67018184 0.40268864 0.48135403
0.52381169 0.29012919 0.38873061
0.55723042 0.36517591 0.27646728
0.52362607 0.41725404 0.56211899
0.54310129 0.29776170 0.56267089
0.60168799 0.43486031 0.65313351
0.62330692 0.35752044 0.65170602
0.62459027 0.27026958 0.27313409
0.60939564 0.22082539 0.35742529
position of ions in cartesian coordinates (Angst):
6.61894410 10.52264640 5.02216890
8.18544240 7.91057000 4.30598745
4.28106570 9.09517380 3.54811335
19.47189000 12.86694560 7.16053995
16.91696490 11.76227300 7.77786495
17.69050860 15.53442040 7.15881630
8.22469620 9.77621980 4.39553175
5.22294120 10.69078560 3.81177975
10.94899440 10.76734660 5.52093375
13.34453430 9.34402880 5.20216590
11.37759090 8.38667220 7.43735295
18.32966970 11.61015780 6.61561215
19.15949910 14.56702840 6.47036265
18.93266340 8.45116220 6.40660035
16.97066700 6.43895420 5.34062520
16.82003910 7.35508000 8.28371385
8.60588490 10.39436840 2.91094140
9.39243690 10.22974460 5.47085880
5.95545960 11.23246960 2.40955410
4.16011020 11.89226920 4.24260585
17.77600980 11.74695940 5.00254095
18.72942990 10.02520800 6.80148780
18.98603220 14.31741280 4.82085870
20.55995430 15.43540360 6.69278985
11.88402330 9.42180540 6.12927615
10.51934460 9.16033420 8.72248230
13.27834980 11.26333000 4.76906460
17.54544690 7.41849520 6.64306590
17.89343340 7.72932100 9.52974255
17.99243910 5.16434680 4.74254520
6.27855630 9.94783200 5.89990995
6.87286650 11.53521040 5.38274850
7.85805000 10.84202600 2.45932800
8.02723710 7.44120480 5.28688845
9.13552410 7.52422480 3.90597660
7.38234840 7.57448420 3.63252705
3.48484290 9.22251520 2.79758475
3.81183540 8.74752420 4.48380660
4.94760450 8.29174920 3.19860045
5.38863780 11.67524440 1.75141065
3.30536820 11.63654500 4.62611160
11.43315360 11.15096560 4.18454730
10.97043300 11.93152740 6.46309020
14.37367980 8.67182900 6.19660440
13.60691790 8.75803080 3.87140775
10.44284280 7.38436040 6.83218350
12.60444450 7.73123740 7.99155510
9.58568280 9.50941000 8.53246830
11.00329770 9.79004720 9.35642925
14.62715730 11.21830540 4.77030435
13.00479120 11.68765400 5.72844795
19.14428250 12.83685660 8.22711960
20.50955970 12.55491400 7.01430660
18.21202110 12.49101820 4.50123735
16.82392410 11.73737820 8.88936180
16.84854240 10.56722540 7.40294805
16.11241230 12.45827200 7.24778085
17.66485440 16.54460160 6.71286165
17.74657050 15.65662520 8.25331005
16.71990540 15.06588900 6.93195915
19.21498260 15.05827500 4.24103460
20.55514830 16.09573420 7.39565265
19.25042910 8.36670420 4.93052400
20.10545520 8.05377280 7.22031045
15.71435070 5.80258380 5.83095915
16.71691260 7.30351820 4.14700920
15.70878210 8.34508080 8.43178485
16.29303870 5.95523400 8.44006335
18.05063970 8.69720620 9.79700265
18.69920760 7.15040880 9.77559030
18.73770810 5.40539160 4.09701135
18.28186920 4.41650780 5.36137935
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2382
Maximum index for augmentation-charges 1426 (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) : 0.1437488E+04 (-0.4416832E+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 = 14987.49138884
-Hartree energ DENC = -20520.55637034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.59127337
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02178369
eigenvalues EBANDS = -1098.91012357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1437.48790417 eV
energy without entropy = 1437.46612048 energy(sigma->0) = 1437.48064294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1200302E+04 (-0.1125952E+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 = 14987.49138884
-Hartree energ DENC = -20520.55637034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.59127337
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04135739
eigenvalues EBANDS = -2299.23213374
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 237.18546770 eV
energy without entropy = 237.14411031 energy(sigma->0) = 237.17168191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5935768E+03 (-0.5894972E+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 = 14987.49138884
-Hartree energ DENC = -20520.55637034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.59127337
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01505603
eigenvalues EBANDS = -2892.78261089
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.39131079 eV
energy without entropy = -356.40636683 energy(sigma->0) = -356.39632947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7077027E+02 (-0.7045804E+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 = 14987.49138884
-Hartree energ DENC = -20520.55637034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.59127337
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159622
eigenvalues EBANDS = -2963.54941625
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.16157597 eV
energy without entropy = -427.17317219 energy(sigma->0) = -427.16544138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1672654E+01 (-0.1668762E+01)
number of electron 184.0000117 magnetization
augmentation part 8.1779106 magnetization
Broyden mixing:
rms(total) = 0.42171E+01 rms(broyden)= 0.42146E+01
rms(prec ) = 0.43761E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14987.49138884
-Hartree energ DENC = -20520.55637034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.59127337
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159620
eigenvalues EBANDS = -2965.22207059
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.83423033 eV
energy without entropy = -428.84582653 energy(sigma->0) = -428.83809573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4459566E+02 (-0.1473176E+02)
number of electron 184.0000101 magnetization
augmentation part 6.2579771 magnetization
Broyden mixing:
rms(total) = 0.20608E+01 rms(broyden)= 0.20599E+01
rms(prec ) = 0.20981E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1377
1.1377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14987.49138884
-Hartree energ DENC = -20943.49815201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.37029296
PAW double counting = 10057.35400017 -9911.73358353
entropy T*S EENTRO = 0.03771754
eigenvalues EBANDS = -2517.50193592
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.23856635 eV
energy without entropy = -384.27628389 energy(sigma->0) = -384.25113886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3300649E+01 (-0.1271814E+01)
number of electron 184.0000099 magnetization
augmentation part 6.0014367 magnetization
Broyden mixing:
rms(total) = 0.10273E+01 rms(broyden)= 0.10271E+01
rms(prec ) = 0.10526E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
1.2790 1.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14987.49138884
-Hartree energ DENC = -21077.26194548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 455.97728840
PAW double counting = 14775.62368653 -14630.61727387
entropy T*S EENTRO = 0.01785064
eigenvalues EBANDS = -2387.41061817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.93791751 eV
energy without entropy = -380.95576815 energy(sigma->0) = -380.94386772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1459906E+01 (-0.1868912E+00)
number of electron 184.0000100 magnetization
augmentation part 6.0809604 magnetization
Broyden mixing:
rms(total) = 0.42629E+00 rms(broyden)= 0.42624E+00
rms(prec ) = 0.44459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4848
2.3065 1.0740 1.0740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14987.49138884
-Hartree energ DENC = -21153.07061021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.99177739
PAW double counting = 16988.56820049 -16843.76589084
entropy T*S EENTRO = 0.05612838
eigenvalues EBANDS = -2313.99071134
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.47801169 eV
energy without entropy = -379.53414007 energy(sigma->0) = -379.49672115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5510878E+00 (-0.6219354E-01)
number of electron 184.0000099 magnetization
augmentation part 6.0599747 magnetization
Broyden mixing:
rms(total) = 0.10671E+00 rms(broyden)= 0.10663E+00
rms(prec ) = 0.12587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3911
2.2459 1.0357 1.0357 1.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14987.49138884
-Hartree energ DENC = -21237.85135680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.12431152
PAW double counting = 18689.19481308 -18544.65511800
entropy T*S EENTRO = 0.04738611
eigenvalues EBANDS = -2232.52005421
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.92692385 eV
energy without entropy = -378.97430996 energy(sigma->0) = -378.94271922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.2978854E-01 (-0.4905371E-01)
number of electron 184.0000098 magnetization
augmentation part 6.0425220 magnetization
Broyden mixing:
rms(total) = 0.10646E+00 rms(broyden)= 0.10629E+00
rms(prec ) = 0.12483E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2159
2.2760 1.2938 0.9984 0.9984 0.5128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14987.49138884
-Hartree energ DENC = -21257.71541372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.54284827
PAW double counting = 18679.27027668 -18534.67797882
entropy T*S EENTRO = 0.03862302
eigenvalues EBANDS = -2213.08858519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.89713532 eV
energy without entropy = -378.93575833 energy(sigma->0) = -378.91000965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3628969E-01 (-0.1511248E-01)
number of electron 184.0000099 magnetization
augmentation part 6.0468762 magnetization
Broyden mixing:
rms(total) = 0.69198E-01 rms(broyden)= 0.69050E-01
rms(prec ) = 0.84291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1325
2.2534 1.4505 1.0282 1.0282 0.5173 0.5173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14987.49138884
-Hartree energ DENC = -21265.26455488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.70270300
PAW double counting = 18700.84720324 -18556.23467869
entropy T*S EENTRO = 0.04952213
eigenvalues EBANDS = -2205.69413487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.86084563 eV
energy without entropy = -378.91036776 energy(sigma->0) = -378.87735300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1568243E-01 (-0.3967906E-02)
number of electron 184.0000099 magnetization
augmentation part 6.0426246 magnetization
Broyden mixing:
rms(total) = 0.48650E-01 rms(broyden)= 0.48595E-01
rms(prec ) = 0.65131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2382
2.2743 2.2743 1.1022 1.1022 0.7691 0.7691 0.3763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14987.49138884
-Hartree energ DENC = -21274.93202384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.88025872
PAW double counting = 18702.13866262 -18557.49857831
entropy T*S EENTRO = 0.04744688
eigenvalues EBANDS = -2196.21402372
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.84516320 eV
energy without entropy = -378.89261008 energy(sigma->0) = -378.86097883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2217828E-01 (-0.3616513E-02)
number of electron 184.0000099 magnetization
augmentation part 6.0468818 magnetization
Broyden mixing:
rms(total) = 0.44169E-01 rms(broyden)= 0.44071E-01
rms(prec ) = 0.54122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2679
2.5966 2.5966 1.1274 1.1274 0.9703 0.6878 0.6878 0.3497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14987.49138884
-Hartree energ DENC = -21299.44994507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.26827541
PAW double counting = 18697.27196330 -18552.56425036
entropy T*S EENTRO = 0.05259457
eigenvalues EBANDS = -2172.13471722
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.82298492 eV
energy without entropy = -378.87557949 energy(sigma->0) = -378.84051645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.4751601E-02 (-0.1985350E-02)
number of electron 184.0000099 magnetization
augmentation part 6.0435708 magnetization
Broyden mixing:
rms(total) = 0.19724E-01 rms(broyden)= 0.19668E-01
rms(prec ) = 0.28561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2332
2.6702 2.6702 1.1201 1.1201 0.8963 0.8963 0.6860 0.6860 0.3535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14987.49138884
-Hartree energ DENC = -21312.53332600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.44959179
PAW double counting = 18677.35015044 -18532.61731289
entropy T*S EENTRO = 0.05011769
eigenvalues EBANDS = -2159.25054879
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.81823332 eV
energy without entropy = -378.86835101 energy(sigma->0) = -378.83493922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4416720E-02 (-0.4896129E-03)
number of electron 184.0000099 magnetization
augmentation part 6.0419343 magnetization
Broyden mixing:
rms(total) = 0.14854E-01 rms(broyden)= 0.14847E-01
rms(prec ) = 0.22598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2939
3.2997 2.5219 1.2951 1.2951 1.0153 1.0153 0.7906 0.6771 0.6771 0.3516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14987.49138884
-Hartree energ DENC = -21319.59216831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.52922847
PAW double counting = 18669.04278301 -18524.30531789
entropy T*S EENTRO = 0.04809266
eigenvalues EBANDS = -2152.27836242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.82265004 eV
energy without entropy = -378.87074270 energy(sigma->0) = -378.83868092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1034555E-01 (-0.5463340E-03)
number of electron 184.0000099 magnetization
augmentation part 6.0399660 magnetization
Broyden mixing:
rms(total) = 0.11214E-01 rms(broyden)= 0.11193E-01
rms(prec ) = 0.15698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3387
3.6277 2.4666 1.7925 1.2639 1.0275 1.0275 1.0819 0.6729 0.6729 0.7409
0.3515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14987.49138884
-Hartree energ DENC = -21332.01132125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.63571158
PAW double counting = 18650.06931118 -18505.32148851
entropy T*S EENTRO = 0.04415916
eigenvalues EBANDS = -2139.98246219
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.83299559 eV
energy without entropy = -378.87715475 energy(sigma->0) = -378.84771531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9348563E-02 (-0.3309603E-03)
number of electron 184.0000099 magnetization
augmentation part 6.0398719 magnetization
Broyden mixing:
rms(total) = 0.82422E-02 rms(broyden)= 0.82271E-02
rms(prec ) = 0.11105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4018
4.4504 2.5488 2.1262 1.0885 1.0885 1.1046 1.1046 0.9309 0.6840 0.6840
0.6593 0.3514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14987.49138884
-Hartree energ DENC = -21338.64092266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.67848455
PAW double counting = 18645.72662866 -18500.97841035
entropy T*S EENTRO = 0.04333730
eigenvalues EBANDS = -2133.40455608
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.84234415 eV
energy without entropy = -378.88568145 energy(sigma->0) = -378.85678992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7367127E-02 (-0.1454244E-03)
number of electron 184.0000099 magnetization
augmentation part 6.0395999 magnetization
Broyden mixing:
rms(total) = 0.72498E-02 rms(broyden)= 0.72375E-02
rms(prec ) = 0.89076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5725
5.8806 2.7532 2.4632 1.5892 1.2366 1.0839 1.0839 0.6856 0.6856 1.0046
0.9379 0.6870 0.3514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14987.49138884
-Hartree energ DENC = -21343.67236285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.69620720
PAW double counting = 18636.69598008 -18491.94417482
entropy T*S EENTRO = 0.04171086
eigenvalues EBANDS = -2128.40016620
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.84971128 eV
energy without entropy = -378.89142214 energy(sigma->0) = -378.86361490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1095774E-01 (-0.1185154E-03)
number of electron 184.0000099 magnetization
augmentation part 6.0399193 magnetization
Broyden mixing:
rms(total) = 0.35465E-02 rms(broyden)= 0.35288E-02
rms(prec ) = 0.44796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5890
6.4278 2.9619 2.4643 1.7994 1.1083 1.1083 1.1308 1.1308 0.6836 0.6836
0.8741 0.8741 0.3514 0.6475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14987.49138884
-Hartree energ DENC = -21347.53363421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.70601213
PAW double counting = 18641.09945743 -18496.34810641
entropy T*S EENTRO = 0.04094810
eigenvalues EBANDS = -2124.55844051
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.86066902 eV
energy without entropy = -378.90161712 energy(sigma->0) = -378.87431839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3995771E-02 (-0.4674951E-04)
number of electron 184.0000099 magnetization
augmentation part 6.0401286 magnetization
Broyden mixing:
rms(total) = 0.25993E-02 rms(broyden)= 0.25971E-02
rms(prec ) = 0.31860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5499
6.5318 3.0398 2.4577 1.8231 1.1293 1.1293 1.1738 1.1738 0.6834 0.6834
0.8940 0.8940 0.3514 0.6419 0.6419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14987.49138884
-Hartree energ DENC = -21348.09184525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.69915721
PAW double counting = 18642.99551873 -18498.24358891
entropy T*S EENTRO = 0.04039939
eigenvalues EBANDS = -2123.99740040
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.86466479 eV
energy without entropy = -378.90506418 energy(sigma->0) = -378.87813126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2518022E-02 (-0.1031451E-04)
number of electron 184.0000099 magnetization
augmentation part 6.0400335 magnetization
Broyden mixing:
rms(total) = 0.17624E-02 rms(broyden)= 0.17618E-02
rms(prec ) = 0.22808E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6244
7.0962 3.4718 2.2976 2.1572 1.1469 1.1469 1.2566 1.2566 1.0484 1.0484
0.6839 0.6839 0.3514 0.8460 0.8460 0.6532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14987.49138884
-Hartree energ DENC = -21348.27688663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.69472242
PAW double counting = 18645.42566522 -18500.67361707
entropy T*S EENTRO = 0.04029492
eigenvalues EBANDS = -2123.81045612
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.86718282 eV
energy without entropy = -378.90747774 energy(sigma->0) = -378.88061446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3023894E-02 (-0.1501160E-04)
number of electron 184.0000099 magnetization
augmentation part 6.0399033 magnetization
Broyden mixing:
rms(total) = 0.88468E-03 rms(broyden)= 0.88432E-03
rms(prec ) = 0.12496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7066
7.7267 4.1314 2.5417 2.5417 1.3568 1.3568 1.1061 1.1061 1.0540 1.0540
0.6838 0.6838 0.3514 1.0133 0.8249 0.8249 0.6544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14987.49138884
-Hartree energ DENC = -21348.69737020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.69013591
PAW double counting = 18647.97321765 -18503.22092342
entropy T*S EENTRO = 0.04005745
eigenvalues EBANDS = -2123.38841853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.87020671 eV
energy without entropy = -378.91026416 energy(sigma->0) = -378.88355919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1584535E-02 (-0.9180842E-05)
number of electron 184.0000099 magnetization
augmentation part 6.0399386 magnetization
Broyden mixing:
rms(total) = 0.70977E-03 rms(broyden)= 0.70870E-03
rms(prec ) = 0.89942E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7334
8.0104 4.6964 2.5788 2.5788 1.3751 1.3127 1.3127 1.0539 1.0539 1.1256
1.1256 0.6840 0.6840 0.3514 0.8687 0.8687 0.8664 0.6545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14987.49138884
-Hartree energ DENC = -21348.86604156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.68721918
PAW double counting = 18648.70140365 -18503.94872552
entropy T*S EENTRO = 0.03999477
eigenvalues EBANDS = -2123.21873621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.87179124 eV
energy without entropy = -378.91178601 energy(sigma->0) = -378.88512283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6391092E-03 (-0.2275408E-05)
number of electron 184.0000099 magnetization
augmentation part 6.0398661 magnetization
Broyden mixing:
rms(total) = 0.44853E-03 rms(broyden)= 0.44767E-03
rms(prec ) = 0.56567E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7834
8.3578 4.9054 2.6835 2.6835 1.8327 1.8327 1.2146 1.2146 0.3514 0.6839
0.6839 1.0298 1.0298 1.0452 1.0452 0.9692 0.8347 0.8347 0.6525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14987.49138884
-Hartree energ DENC = -21348.93742165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.68659163
PAW double counting = 18648.33008259 -18503.57776974
entropy T*S EENTRO = 0.03994860
eigenvalues EBANDS = -2123.14695622
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.87243035 eV
energy without entropy = -378.91237896 energy(sigma->0) = -378.88574655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3753356E-03 (-0.1306227E-05)
number of electron 184.0000099 magnetization
augmentation part 6.0398883 magnetization
Broyden mixing:
rms(total) = 0.29327E-03 rms(broyden)= 0.29314E-03
rms(prec ) = 0.35599E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7904
8.3808 5.3702 2.8921 2.6473 2.2832 1.6362 1.2386 1.2386 1.0396 1.0396
0.3514 0.6840 0.6840 1.0612 1.0612 0.9326 0.9326 0.8409 0.8409 0.6530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14987.49138884
-Hartree energ DENC = -21348.99227336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.68658639
PAW double counting = 18647.07527071 -18502.32308513
entropy T*S EENTRO = 0.03995233
eigenvalues EBANDS = -2123.09235107
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.87280569 eV
energy without entropy = -378.91275802 energy(sigma->0) = -378.88612313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1225498E-03 (-0.4456485E-06)
number of electron 184.0000099 magnetization
augmentation part 6.0398769 magnetization
Broyden mixing:
rms(total) = 0.25870E-03 rms(broyden)= 0.25856E-03
rms(prec ) = 0.30195E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8183
8.5918 5.6546 3.2276 2.4879 2.4879 1.5372 1.5372 1.1965 1.1965 0.3514
0.6839 0.6839 1.1683 1.0786 1.0786 1.0051 1.0051 0.8796 0.8400 0.8400
0.6528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14987.49138884
-Hartree energ DENC = -21349.00254042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.68660558
PAW double counting = 18646.96254949 -18502.21041584
entropy T*S EENTRO = 0.03993667
eigenvalues EBANDS = -2123.08215816
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.87292824 eV
energy without entropy = -378.91286491 energy(sigma->0) = -378.88624046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7920026E-04 (-0.4031904E-06)
number of electron 184.0000099 magnetization
augmentation part 6.0399055 magnetization
Broyden mixing:
rms(total) = 0.19945E-03 rms(broyden)= 0.19903E-03
rms(prec ) = 0.22162E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7888
8.6090 5.7810 3.3743 2.5094 2.5094 1.4761 1.4761 1.3331 1.1327 1.1327
0.3514 1.0377 1.0377 0.6839 0.6839 1.0847 1.0847 0.8634 0.8634 0.6523
0.8729 0.8033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14987.49138884
-Hartree energ DENC = -21349.02226330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.68666123
PAW double counting = 18647.06639592 -18502.31423621
entropy T*S EENTRO = 0.03994848
eigenvalues EBANDS = -2123.06260800
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.87300744 eV
energy without entropy = -378.91295592 energy(sigma->0) = -378.88632360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1562290E-04 (-0.1130106E-06)
number of electron 184.0000099 magnetization
augmentation part 6.0398990 magnetization
Broyden mixing:
rms(total) = 0.14284E-03 rms(broyden)= 0.14282E-03
rms(prec ) = 0.16369E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8050
8.6176 6.0567 3.5317 2.4996 2.4996 1.4930 1.4930 1.6769 1.3152 1.3152
0.3514 1.0624 1.0624 0.6839 0.6839 1.1110 1.1110 0.6527 0.8987 0.8987
0.8469 0.8469 0.8076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14987.49138884
-Hartree energ DENC = -21349.02302831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.68667140
PAW double counting = 18647.09171352 -18502.33955908
entropy T*S EENTRO = 0.03995157
eigenvalues EBANDS = -2123.06186660
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.87302306 eV
energy without entropy = -378.91297464 energy(sigma->0) = -378.88634025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2535803E-04 (-0.1602799E-06)
number of electron 184.0000099 magnetization
augmentation part 6.0398794 magnetization
Broyden mixing:
rms(total) = 0.12742E-03 rms(broyden)= 0.12726E-03
rms(prec ) = 0.14044E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8329
8.8260 6.4035 4.0530 2.6727 2.4335 2.0686 1.7663 1.1212 1.1212 0.3514
0.6839 0.6839 1.0272 1.0272 1.1766 1.1766 1.1324 1.1324 1.0708 0.6525
0.8573 0.8573 0.8464 0.8464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14987.49138884
-Hartree energ DENC = -21349.02517612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.68666067
PAW double counting = 18647.14742392 -18502.39524936
entropy T*S EENTRO = 0.03995252
eigenvalues EBANDS = -2123.05975448
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.87304842 eV
energy without entropy = -378.91300094 energy(sigma->0) = -378.88636593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1922560E-04 (-0.7760205E-07)
number of electron 184.0000099 magnetization
augmentation part 6.0398828 magnetization
Broyden mixing:
rms(total) = 0.74831E-04 rms(broyden)= 0.74806E-04
rms(prec ) = 0.83498E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8173
8.9342 6.5335 4.1747 2.5207 2.5207 2.3002 1.7831 1.1379 1.1379 0.3514
0.6839 0.6839 1.0691 1.0691 1.1799 1.1347 1.1347 1.0960 1.0960 0.9502
0.8609 0.8609 0.6526 0.7830 0.7830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14987.49138884
-Hartree energ DENC = -21349.03257445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.68666192
PAW double counting = 18647.25433447 -18502.50212822
entropy T*S EENTRO = 0.03995314
eigenvalues EBANDS = -2123.05240894
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.87306765 eV
energy without entropy = -378.91302078 energy(sigma->0) = -378.88638536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5387114E-05 (-0.5072325E-07)
number of electron 184.0000099 magnetization
augmentation part 6.0398828 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14987.49138884
-Hartree energ DENC = -21349.03313021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.68663737
PAW double counting = 18647.28660441 -18502.53438709
entropy T*S EENTRO = 0.03995198
eigenvalues EBANDS = -2123.05184393
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.87307303 eV
energy without entropy = -378.91302502 energy(sigma->0) = -378.88639036
--------------------------------------------------------------------------------------------------------
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 -57.4638 2 -57.3448 3 -57.9141 4 -57.7139 5 -57.6619
6 -58.0889 7 -92.9299 8 -93.4146 9 -92.9546 10 -93.2628
11 -92.7626 12 -93.2494 13 -93.7061 14 -93.2196 15 -92.7474
16 -92.9825 17 -79.2838 18 -79.5067 19 -80.3833 20 -80.1797
21 -79.4736 22 -79.9604 23 -80.5037 24 -80.3052 25 -71.8961
26 -72.2901 27 -72.4829 28 -72.0281 29 -72.6126 30 -72.1628
31 -41.6228 32 -41.5183 33 -43.3280 34 -41.1425 35 -41.1065
36 -41.2063 37 -41.7124 38 -41.7448 39 -41.6754 40 -44.6538
41 -44.6122 42 -39.8749 43 -39.9147 44 -39.6812 45 -40.3102
46 -39.5248 47 -39.8439 48 -42.9892 49 -42.9943 50 -41.0255
51 -42.4824 52 -41.9023 53 -41.8744 54 -43.3440 55 -41.4416
56 -40.9113 57 -40.7966 58 -41.8303 59 -41.8396 60 -41.7516
61 -44.8523 62 -44.8116 63 -39.7947 64 -39.9511 65 -39.7864
66 -39.7010 67 -39.8574 68 -39.8872 69 -43.3154 70 -43.2581
71 -42.9196 72 -42.9645
E-fermi : -5.1370 XC(G=0): -1.0278 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0845 2.00000
2 -24.9459 2.00000
3 -24.5649 2.00000
4 -24.3879 2.00000
5 -24.2195 2.00000
6 -23.9375 2.00000
7 -23.5218 2.00000
8 -23.4056 2.00000
9 -20.8013 2.00000
10 -20.5125 2.00000
11 -20.3509 2.00000
12 -20.0641 2.00000
13 -19.6087 2.00000
14 -18.8740 2.00000
15 -17.4911 2.00000
16 -17.1637 2.00000
17 -16.9146 2.00000
18 -16.6280 2.00000
19 -16.2027 2.00000
20 -16.0918 2.00000
21 -13.7438 2.00000
22 -13.5340 2.00000
23 -13.4745 2.00000
24 -13.1877 2.00000
25 -12.8908 2.00000
26 -12.7164 2.00000
27 -12.5539 2.00000
28 -12.4516 2.00000
29 -12.2175 2.00000
30 -12.0983 2.00000
31 -11.7337 2.00000
32 -11.6380 2.00000
33 -11.4253 2.00000
34 -11.3587 2.00000
35 -11.3293 2.00000
36 -10.7216 2.00000
37 -10.6299 2.00000
38 -10.5139 2.00000
39 -10.1430 2.00000
40 -10.0891 2.00000
41 -9.9490 2.00000
42 -9.9466 2.00000
43 -9.8838 2.00000
44 -9.8580 2.00000
45 -9.7301 2.00000
46 -9.6423 2.00000
47 -9.5363 2.00000
48 -9.5270 2.00000
49 -9.5068 2.00000
50 -9.3308 2.00000
51 -9.2463 2.00000
52 -9.1404 2.00000
53 -9.0738 2.00000
54 -8.9953 2.00000
55 -8.9755 2.00000
56 -8.8429 2.00000
57 -8.8381 2.00000
58 -8.7279 2.00000
59 -8.6172 2.00000
60 -8.5314 2.00000
61 -8.3598 2.00000
62 -8.2655 2.00000
63 -8.1875 2.00000
64 -8.1426 2.00000
65 -8.0008 2.00000
66 -7.9274 2.00000
67 -7.8692 2.00000
68 -7.7733 2.00000
69 -7.7311 2.00000
70 -7.6681 2.00000
71 -7.4786 2.00000
72 -7.4731 2.00000
73 -7.3069 2.00000
74 -7.2441 2.00000
75 -7.1099 2.00000
76 -7.0353 2.00000
77 -6.9901 2.00000
78 -6.9236 2.00000
79 -6.8573 2.00000
80 -6.8241 2.00000
81 -6.7075 2.00000
82 -6.6520 2.00000
83 -6.4449 2.00000
84 -6.4275 2.00000
85 -6.1842 2.00000
86 -5.8679 2.00000
87 -5.7257 2.00026
88 -5.6778 2.00089
89 -5.6017 2.00491
90 -5.3493 2.06079
91 -5.3208 2.02911
92 -5.2726 1.90404
93 -0.9423 -0.00000
94 -0.7497 -0.00000
95 -0.6847 -0.00000
96 -0.4589 -0.00000
97 -0.3246 -0.00000
98 -0.2066 -0.00000
99 -0.1098 -0.00000
100 -0.0408 -0.00000
101 -0.0146 -0.00000
102 0.1404 -0.00000
103 0.2085 0.00000
104 0.2395 0.00000
105 0.3313 0.00000
106 0.3581 0.00000
107 0.4193 0.00000
108 0.4637 0.00000
109 0.4892 0.00000
110 0.5114 0.00000
111 0.5657 0.00000
112 0.6304 0.00000
113 0.6770 0.00000
114 0.6997 0.00000
115 0.7154 0.00000
116 0.7574 0.00000
117 0.7800 0.00000
118 0.8096 0.00000
119 0.8247 0.00000
120 0.8720 0.00000
121 0.8904 0.00000
122 0.8958 0.00000
123 0.9263 0.00000
124 0.9587 0.00000
125 0.9930 0.00000
126 1.0360 0.00000
127 1.0688 0.00000
128 1.0753 0.00000
129 1.1005 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
10.173 13.527 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.527 17.987 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.310 0.001 -0.003 8.433 -0.003 0.005
0.003 0.004 0.001 -4.307 0.001 -0.003 8.428 -0.002
-0.001 -0.001 -0.003 0.001 -4.303 0.005 -0.002 8.421
-0.004 -0.005 8.433 -0.003 0.005 -18.636 0.005 -0.010
-0.010 -0.013 -0.003 8.428 -0.002 0.005 -18.627 0.003
0.003 0.004 0.005 -0.002 8.421 -0.010 0.003 -18.613
total augmentation occupancy for first ion, spin component: 1
7.298 -3.099 0.093 0.195 -0.028 0.014 0.030 -0.005
-3.099 1.344 -0.070 -0.155 0.030 -0.008 -0.017 0.003
0.093 -0.070 1.592 -0.001 -0.006 0.138 -0.003 0.006
0.195 -0.155 -0.001 1.589 0.005 -0.003 0.132 -0.001
-0.028 0.030 -0.006 0.005 1.614 0.006 -0.001 0.125
0.014 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001
0.030 -0.017 -0.003 0.132 -0.001 -0.000 0.011 -0.000
-0.005 0.003 0.006 -0.001 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 4543.51556 4517.44772 5926.51569 571.91560 -528.98450 1140.06105
Hartree 6531.70467 6652.11790 8165.21094 536.03831 -458.54772 1129.21067
E(xc) -721.61829 -722.33452 -722.30191 -0.01722 -0.45020 -0.24523
Local -13057.76826-13166.05135-16065.74120 -1111.51257 967.36012 -2272.46885
n-local -59.57587 -57.96693 -55.81671 -2.26609 2.92656 -1.10495
augment 10.23712 10.23020 9.37911 -0.14720 1.22985 -0.11626
Kinetic 2734.94645 2736.69497 2712.35484 14.08290 17.40455 5.32135
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.7958833 -17.0992589 -17.6364868 8.0937266 0.9386564 0.6577701
in kB -1.0317814 -3.0440050 -3.1396421 1.4408428 0.1670993 0.1170960
external PRESSURE = -2.4051429 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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-.344E+02 -.880E+02 0.888E+02 0.364E+02 0.944E+02 -.941E+02 -.196E+01 -.626E+01 0.518E+01 -.175E-04 -.860E-04 -.542E-05
-.364E+02 -.889E+02 -.745E+02 0.367E+02 0.949E+02 0.807E+02 -.203E+00 -.583E+01 -.611E+01 -.178E-04 -.314E-04 0.341E-04
-.464E+02 0.145E+02 0.527E+02 0.470E+02 -.147E+02 -.554E+02 -.621E+00 0.101E+00 0.291E+01 0.258E-04 0.308E-04 -.227E-04
-.730E+02 0.272E+02 -.187E+02 0.755E+02 -.282E+02 0.205E+02 -.250E+01 0.794E+00 -.172E+01 0.117E-04 0.313E-05 -.430E-05
0.355E+02 0.457E+02 0.698E+00 -.381E+02 -.470E+02 0.293E+00 0.262E+01 0.133E+01 -.963E+00 -.422E-04 0.434E-05 0.196E-04
0.493E+01 0.136E+01 0.534E+02 -.546E+01 0.361E+00 -.558E+02 0.543E+00 -.177E+01 0.245E+01 -.132E-04 0.513E-04 -.151E-04
0.331E+02 -.282E+01 -.297E+02 -.353E+02 0.480E+01 0.300E+02 0.232E+01 -.202E+01 -.316E+00 -.135E-05 0.145E-04 0.289E-05
0.164E+02 0.585E+02 -.250E+02 -.174E+02 -.611E+02 0.253E+02 0.110E+01 0.280E+01 -.321E+00 -.560E-05 -.228E-05 -.502E-05
-.274E+02 -.561E+02 -.587E+02 0.284E+02 0.630E+02 0.607E+02 -.106E+01 -.688E+01 -.196E+01 -.489E-05 -.880E-05 -.221E-04
-.765E+02 0.575E+02 -.478E+02 0.818E+02 -.614E+02 0.495E+02 -.555E+01 0.405E+01 -.178E+01 -.116E-04 0.198E-04 -.349E-04
-.718E+02 0.106E+02 0.645E+02 0.771E+02 -.892E+01 -.692E+02 -.523E+01 -.169E+01 0.470E+01 0.968E-04 0.716E-04 -.600E-04
-.362E+02 0.837E+02 -.329E+02 0.382E+02 -.893E+02 0.374E+02 -.199E+01 0.543E+01 -.439E+01 0.295E-04 -.408E-04 0.870E-04
-----------------------------------------------------------------------------------------------
0.288E+02 -.461E+02 -.365E+02 -.355E-13 0.156E-12 0.924E-13 -.288E+02 0.461E+02 0.365E+02 0.121E-02 0.145E-03 -.130E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.61894 10.52265 5.02217 -0.038455 -0.034093 -0.030037
8.18544 7.91057 4.30599 -0.017284 -0.025566 -0.015912
4.28107 9.09517 3.54811 -0.041216 -0.036337 -0.027919
19.47189 12.86695 7.16054 0.637976 0.509175 0.423217
16.91696 11.76227 7.77786 -2.230005 -1.786298 -1.908266
17.69051 15.53442 7.15882 0.107581 -0.082646 -0.026636
8.22470 9.77622 4.39553 0.104097 -0.006380 0.084758
5.22294 10.69079 3.81178 0.037537 -0.087148 0.109690
10.94899 10.76735 5.52093 -1.234122 -0.565120 0.257542
13.34453 9.34403 5.20217 0.530742 2.095501 1.200815
11.37759 8.38667 7.43735 -0.301788 -0.312764 -0.214684
18.32967 11.61016 6.61561 -1.411027 -0.458551 -1.257277
19.15950 14.56703 6.47036 0.094187 0.031572 -0.022689
18.93266 8.45116 6.40660 0.083502 -0.204993 -0.682365
16.97067 6.43895 5.34063 -0.137831 -0.396307 -0.672973
16.82004 7.35508 8.28371 -0.595574 -0.444234 -1.181283
8.60588 10.39437 2.91094 -0.082864 0.076441 -0.089239
9.39244 10.22974 5.47086 -0.341641 0.076339 0.066227
5.95546 11.23247 2.40955 -0.130579 0.116991 -0.240727
4.16011 11.89227 4.24261 -0.260193 0.123822 0.068201
17.77601 11.74696 5.00254 0.797374 0.416374 0.789871
18.72943 10.02521 6.80149 0.574417 0.100068 0.074842
18.98603 14.31741 4.82086 0.111023 0.024912 0.168608
20.55995 15.43540 6.69279 0.011844 0.121518 -0.234140
11.88402 9.42181 6.12928 0.067193 -0.235225 -0.368681
10.51934 9.16033 8.72248 0.201690 -0.065315 -0.125927
13.27835 11.26333 4.76906 5.842109 -2.144724 1.171167
17.54545 7.41850 6.64307 0.239452 0.638302 1.208118
17.89343 7.72932 9.52974 0.852185 0.079069 0.717838
17.99244 5.16435 4.74255 -0.297915 0.370791 0.088648
6.27856 9.94783 5.89991 -0.021193 0.014038 0.015785
6.87287 11.53521 5.38275 -0.023857 -0.007579 -0.003917
7.85805 10.84203 2.45933 0.062827 -0.055188 0.042237
8.02724 7.44120 5.28689 -0.017228 0.016760 0.056706
9.13552 7.52422 3.90598 -0.004360 0.035931 -0.017233
7.38235 7.57448 3.63253 -0.000745 -0.029813 -0.019729
3.48484 9.22252 2.79758 0.008473 -0.025546 0.006183
3.81184 8.74752 4.48381 0.017984 0.022780 -0.035799
4.94760 8.29175 3.19860 -0.013447 0.015556 -0.005654
5.38864 11.67524 1.75141 0.133624 -0.097973 0.148701
3.30537 11.63655 4.62611 0.103772 0.021162 -0.048792
11.43315 11.15097 4.18455 -0.687246 0.078486 -0.286864
10.97043 11.93153 6.46309 0.043765 -0.040071 0.021925
14.37368 8.67183 6.19660 -0.493713 0.664300 -0.839966
13.60692 8.75803 3.87141 -0.352836 -0.262940 -0.241064
10.44284 7.38436 6.83218 0.020903 -0.056336 0.274190
12.60444 7.73124 7.99156 -0.079594 0.079377 -0.024304
9.58568 9.50941 8.53247 -0.167845 0.025088 -0.021771
11.00330 9.79005 9.35643 0.069126 0.023030 0.060127
14.62716 11.21831 4.77030 -4.123939 0.884990 0.244097
13.00479 11.68765 5.72845 1.233427 -0.284060 -1.183555
19.14428 12.83686 8.22712 0.794907 0.240619 -0.249910
20.50956 12.55491 7.01431 0.375445 0.345002 0.171183
18.21202 12.49102 4.50124 -0.447336 -0.481787 0.576172
16.82392 11.73738 8.88936 0.417729 0.218428 -0.756908
16.84854 10.56723 7.40295 -1.596563 2.509627 1.214034
16.11241 12.45827 7.24778 1.091640 -1.635703 1.215028
17.66485 16.54460 6.71286 0.063592 -0.081590 0.018460
17.74657 15.65663 8.25331 0.034671 -0.023280 -0.045086
16.71991 15.06589 6.93196 0.101968 -0.081718 -0.016443
19.21498 15.05827 4.24103 0.003731 0.099093 -0.096509
20.55515 16.09573 7.39565 0.044390 0.233908 0.146888
19.25043 8.36670 4.93052 0.008296 -0.068758 0.263912
20.10546 8.05377 7.22031 0.084715 -0.230173 0.075633
15.71435 5.80258 5.83096 -0.006190 -0.001721 0.027287
16.71691 7.30352 4.14701 0.008204 -0.052145 0.049619
15.70878 8.34508 8.43178 0.073865 -0.036081 -0.092165
16.29304 5.95523 8.44006 0.105742 0.180776 0.020400
18.05064 8.69721 9.79700 -0.017415 -0.000028 0.052148
18.69921 7.15041 9.77559 -0.194195 0.121266 -0.085797
18.73771 5.40539 4.09701 0.098373 0.009180 -0.070634
18.28187 4.41651 5.36138 0.074117 -0.182078 0.110600
-----------------------------------------------------------------------------------
total drift: 0.016544 -0.014979 0.020500
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -378.8730730324 eV
energy without entropy= -378.9130250161 energy(sigma->0) = -378.88639036
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.497 0.013 2.182
2 0.672 1.505 0.017 2.194
3 0.672 1.503 0.017 2.192
4 0.678 1.520 0.014 2.212
5 0.665 1.428 0.013 2.106
6 0.670 1.496 0.017 2.183
7 0.668 0.964 0.336 1.968
8 0.673 0.965 0.323 1.961
9 0.685 0.971 0.276 1.932
10 0.684 0.911 0.189 1.784
11 0.679 0.981 0.236 1.895
12 0.668 0.973 0.351 1.991
13 0.671 0.953 0.316 1.940
14 0.672 0.962 0.276 1.911
15 0.679 0.984 0.241 1.904
16 0.680 0.980 0.237 1.896
17 1.244 2.949 0.010 4.203
18 1.237 2.973 0.005 4.216
19 1.242 2.951 0.010 4.203
20 1.245 2.946 0.010 4.201
21 1.246 2.913 0.009 4.169
22 1.234 2.988 0.004 4.226
23 1.243 2.950 0.010 4.203
24 1.246 2.948 0.011 4.204
25 0.976 2.205 0.007 3.187
26 0.965 2.233 0.014 3.212
27 1.040 1.939 0.012 2.991
28 0.975 2.188 0.006 3.169
29 0.962 2.251 0.014 3.227
30 0.965 2.231 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
41 0.154 0.006 0.000 0.160
42 0.150 0.001 0.000 0.151
43 0.152 0.001 0.000 0.152
44 0.141 0.001 0.000 0.142
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.152
47 0.150 0.001 0.000 0.151
48 0.162 0.004 0.000 0.166
49 0.161 0.004 0.000 0.166
50 0.113 0.001 0.000 0.114
51 0.150 0.003 0.000 0.153
52 0.156 0.002 0.000 0.159
53 0.160 0.002 0.000 0.162
54 0.144 0.005 0.000 0.150
55 0.156 0.002 0.000 0.158
56 0.138 0.002 0.000 0.139
57 0.145 0.002 0.000 0.147
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 0.155 0.006 0.000 0.161
62 0.156 0.006 0.000 0.163
63 0.150 0.001 0.000 0.151
64 0.154 0.001 0.000 0.154
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.151 0.001 0.000 0.152
68 0.150 0.001 0.000 0.151
69 0.161 0.004 0.000 0.165
70 0.159 0.004 0.000 0.163
71 0.162 0.004 0.000 0.166
72 0.163 0.004 0.000 0.167
--------------------------------------------------
tot 33.07 55.36 3.01 91.45
total amount of memory used by VASP MPI-rank0 563006. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 675.644
User time (sec): 603.050
System time (sec): 72.594
Elapsed time (sec): 677.785
Maximum memory used (kb): 1292144.
Average memory used (kb): N/A
Minor page faults: 365831
Major page faults: 0
Voluntary context switches: 11969