iterations/neb0_image07_iter74_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 13:58:27
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 0.219 0.526 0.333- 31 1.10 32 1.11 8 1.85 7 1.87
2 0.272 0.396 0.285- 36 1.09 34 1.10 35 1.10 7 1.86
3 0.141 0.455 0.235- 37 1.10 39 1.11 38 1.11 8 1.88
4 0.645 0.646 0.480- 52 1.10 53 1.12 13 1.83 12 1.90
5 0.552 0.582 0.497- 56 1.02 55 1.07 57 1.09 12 1.88
6 0.592 0.776 0.479- 60 1.09 58 1.09 59 1.10 13 1.83
7 0.272 0.488 0.291- 18 1.65 17 1.65 2 1.86 1 1.87
8 0.173 0.535 0.253- 20 1.67 19 1.68 1 1.85 3 1.88
9 0.362 0.538 0.368- 43 1.46 42 1.49 18 1.68 25 1.77
10 0.450 0.472 0.359- 45 1.41 44 1.48 27 1.73 25 1.78
11 0.378 0.419 0.493- 47 1.48 46 1.49 26 1.72 25 1.73
12 0.607 0.577 0.438- 22 1.66 21 1.67 5 1.88 4 1.90
13 0.639 0.730 0.432- 24 1.62 23 1.65 4 1.83 6 1.83
14 0.633 0.421 0.429- 64 1.46 63 1.51 22 1.64 28 1.73
15 0.568 0.323 0.359- 65 1.50 66 1.52 28 1.69 30 1.72
16 0.562 0.369 0.554- 67 1.47 68 1.51 29 1.71 28 1.79
17 0.286 0.521 0.194- 33 0.98 7 1.65
18 0.309 0.510 0.366- 7 1.65 9 1.68
19 0.197 0.561 0.158- 40 0.96 8 1.68
20 0.137 0.596 0.280- 41 0.96 8 1.67
21 0.597 0.585 0.329- 54 0.99 12 1.67
22 0.625 0.499 0.454- 14 1.64 12 1.66
23 0.635 0.715 0.324- 61 0.97 13 1.65
24 0.685 0.770 0.448- 62 0.99 13 1.62
25 0.396 0.471 0.408- 11 1.73 9 1.77 10 1.78
26 0.350 0.460 0.577- 49 1.01 48 1.02 11 1.72
27 0.471 0.552 0.348- 50 0.88 51 1.01 10 1.73
28 0.586 0.372 0.444- 15 1.69 14 1.73 16 1.79
29 0.597 0.386 0.639- 69 1.01 70 1.01 16 1.71
30 0.601 0.260 0.320- 72 1.02 71 1.02 15 1.72
31 0.208 0.497 0.392- 1 1.10
32 0.228 0.577 0.357- 1 1.11
33 0.261 0.542 0.163- 17 0.98
34 0.267 0.373 0.351- 2 1.10
35 0.303 0.377 0.258- 2 1.10
36 0.245 0.378 0.240- 2 1.09
37 0.115 0.461 0.184- 3 1.10
38 0.126 0.437 0.297- 3 1.11
39 0.164 0.415 0.211- 3 1.11
40 0.179 0.584 0.115- 19 0.96
41 0.109 0.583 0.306- 20 0.96
42 0.375 0.557 0.276- 9 1.49
43 0.364 0.595 0.428- 9 1.46
44 0.479 0.430 0.414- 10 1.48
45 0.451 0.450 0.269- 10 1.41
46 0.347 0.369 0.454- 11 1.49
47 0.419 0.388 0.529- 11 1.48
48 0.318 0.475 0.566- 26 1.02
49 0.367 0.489 0.621- 26 1.01
50 0.494 0.572 0.321- 27 0.88
51 0.462 0.581 0.400- 27 1.01
52 0.641 0.644 0.553- 4 1.10
53 0.678 0.624 0.466- 4 1.12
54 0.610 0.627 0.303- 21 0.99
55 0.554 0.579 0.568- 5 1.07
56 0.536 0.539 0.479- 5 1.02
57 0.533 0.627 0.482- 5 1.09
58 0.591 0.826 0.449- 6 1.09
59 0.593 0.782 0.552- 6 1.10
60 0.560 0.751 0.463- 6 1.09
61 0.642 0.753 0.286- 23 0.97
62 0.687 0.805 0.495- 24 0.99
63 0.643 0.418 0.330- 14 1.51
64 0.671 0.400 0.482- 14 1.46
65 0.525 0.291 0.391- 15 1.50
66 0.558 0.365 0.278- 15 1.52
67 0.525 0.417 0.560- 16 1.47
68 0.545 0.298 0.563- 16 1.51
69 0.603 0.435 0.655- 29 1.01
70 0.624 0.357 0.652- 29 1.01
71 0.626 0.270 0.275- 30 1.02
72 0.610 0.221 0.360- 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)
0.218932850 0.525970170 0.333204940
0.271570710 0.395538830 0.284861780
0.141357430 0.454934280 0.234501670
0.644610350 0.646148090 0.479956750
0.551889880 0.582126640 0.497209870
0.591521920 0.775852530 0.479150930
0.271939920 0.488216540 0.290914690
0.172704210 0.534931200 0.252749870
0.362201210 0.537535250 0.368369790
0.449734600 0.472053320 0.358603650
0.378112490 0.419381730 0.493225130
0.606956560 0.576723860 0.437778090
0.638747520 0.729874810 0.432451340
0.632683640 0.420657220 0.428511880
0.567520470 0.322940340 0.359326240
0.561662950 0.368835850 0.553604440
0.285882010 0.521151200 0.193822940
0.309475560 0.509889990 0.365982290
0.197155640 0.561183540 0.158077220
0.136927870 0.595664910 0.279901730
0.596645430 0.585202650 0.329151340
0.625185310 0.499430750 0.453564730
0.635270370 0.714965240 0.324185710
0.685060970 0.770184880 0.447980680
0.395665890 0.470775170 0.407767960
0.349980000 0.460282010 0.577167400
0.470625170 0.552346860 0.347706510
0.585643320 0.371632850 0.444378430
0.597231500 0.386311700 0.639179110
0.601048550 0.259580890 0.319808630
0.207815760 0.497434930 0.392059720
0.227569810 0.576674940 0.357022880
0.260790270 0.542166010 0.162817360
0.266503040 0.372879980 0.350820380
0.303420130 0.376975260 0.258378280
0.245098250 0.378414950 0.240342240
0.114731520 0.460820600 0.184305580
0.125886840 0.437227670 0.297136160
0.163992370 0.414979190 0.211174050
0.178940790 0.583666050 0.115204420
0.109067820 0.582806460 0.306199050
0.375240670 0.557061030 0.276005970
0.364323700 0.595273250 0.428184640
0.479394760 0.429616620 0.413636130
0.451444930 0.449594060 0.269286170
0.347013180 0.369340550 0.454241480
0.418980640 0.387776080 0.529177670
0.317788820 0.474752880 0.565922260
0.367392600 0.488638680 0.621141310
0.493509600 0.571862640 0.321368700
0.461516700 0.580804270 0.400150180
0.640912890 0.643559110 0.553105050
0.677974430 0.623767380 0.465894650
0.609526640 0.626560240 0.303058670
0.554056880 0.579341160 0.568076710
0.536116250 0.539366280 0.478924880
0.532654960 0.626692450 0.481713310
0.590821780 0.825648920 0.449053180
0.593035130 0.781872460 0.551865880
0.560006790 0.751184600 0.463278170
0.641599970 0.753243560 0.286413800
0.686596440 0.804956410 0.494504590
0.643183120 0.417676760 0.330357880
0.671110230 0.400132780 0.481592950
0.525069680 0.290766560 0.390593420
0.558046450 0.365254210 0.277713120
0.524716270 0.416556640 0.559900390
0.544598670 0.298182960 0.563493900
0.602954710 0.434527020 0.654865120
0.624121160 0.357414640 0.652313370
0.625778240 0.270367390 0.275160260
0.610430650 0.221141990 0.360258370
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)
0.21893285 0.52597017 0.33320494
0.27157071 0.39553883 0.28486178
0.14135743 0.45493428 0.23450167
0.64461035 0.64614809 0.47995675
0.55188988 0.58212664 0.49720987
0.59152192 0.77585253 0.47915093
0.27193992 0.48821654 0.29091469
0.17270421 0.53493120 0.25274987
0.36220121 0.53753525 0.36836979
0.44973460 0.47205332 0.35860365
0.37811249 0.41938173 0.49322513
0.60695656 0.57672386 0.43777809
0.63874752 0.72987481 0.43245134
0.63268364 0.42065722 0.42851188
0.56752047 0.32294034 0.35932624
0.56166295 0.36883585 0.55360444
0.28588201 0.52115120 0.19382294
0.30947556 0.50988999 0.36598229
0.19715564 0.56118354 0.15807722
0.13692787 0.59566491 0.27990173
0.59664543 0.58520265 0.32915134
0.62518531 0.49943075 0.45356473
0.63527037 0.71496524 0.32418571
0.68506097 0.77018488 0.44798068
0.39566589 0.47077517 0.40776796
0.34998000 0.46028201 0.57716740
0.47062517 0.55234686 0.34770651
0.58564332 0.37163285 0.44437843
0.59723150 0.38631170 0.63917911
0.60104855 0.25958089 0.31980863
0.20781576 0.49743493 0.39205972
0.22756981 0.57667494 0.35702288
0.26079027 0.54216601 0.16281736
0.26650304 0.37287998 0.35082038
0.30342013 0.37697526 0.25837828
0.24509825 0.37841495 0.24034224
0.11473152 0.46082060 0.18430558
0.12588684 0.43722767 0.29713616
0.16399237 0.41497919 0.21117405
0.17894079 0.58366605 0.11520442
0.10906782 0.58280646 0.30619905
0.37524067 0.55706103 0.27600597
0.36432370 0.59527325 0.42818464
0.47939476 0.42961662 0.41363613
0.45144493 0.44959406 0.26928617
0.34701318 0.36934055 0.45424148
0.41898064 0.38777608 0.52917767
0.31778882 0.47475288 0.56592226
0.36739260 0.48863868 0.62114131
0.49350960 0.57186264 0.32136870
0.46151670 0.58080427 0.40015018
0.64091289 0.64355911 0.55310505
0.67797443 0.62376738 0.46589465
0.60952664 0.62656024 0.30305867
0.55405688 0.57934116 0.56807671
0.53611625 0.53936628 0.47892488
0.53265496 0.62669245 0.48171331
0.59082178 0.82564892 0.44905318
0.59303513 0.78187246 0.55186588
0.56000679 0.75118460 0.46327817
0.64159997 0.75324356 0.28641380
0.68659644 0.80495641 0.49450459
0.64318312 0.41767676 0.33035788
0.67111023 0.40013278 0.48159295
0.52506968 0.29076656 0.39059342
0.55804645 0.36525421 0.27771312
0.52471627 0.41655664 0.55990039
0.54459867 0.29818296 0.56349390
0.60295471 0.43452702 0.65486512
0.62412116 0.35741464 0.65231337
0.62577824 0.27036739 0.27516026
0.61043065 0.22114199 0.36025837
position of ions in cartesian coordinates (Angst):
6.56798550 10.51940340 4.99807410
8.14712130 7.91077660 4.27292670
4.24072290 9.09868560 3.51752505
19.33831050 12.92296180 7.19935125
16.55669640 11.64253280 7.45814805
17.74565760 15.51705060 7.18726395
8.15819760 9.76433080 4.36372035
5.18112630 10.69862400 3.79124805
10.86603630 10.75070500 5.52554685
13.49203800 9.44106640 5.37905475
11.34337470 8.38763460 7.39837695
18.20869680 11.53447720 6.56667135
19.16242560 14.59749620 6.48677010
18.98050920 8.41314440 6.42767820
17.02561410 6.45880680 5.38989360
16.84988850 7.37671700 8.30406660
8.57646030 10.42302400 2.90734410
9.28426680 10.19779980 5.48973435
5.91466920 11.22367080 2.37115830
4.10783610 11.91329820 4.19852595
17.89936290 11.70405300 4.93727010
18.75555930 9.98861500 6.80347095
19.05811110 14.29930480 4.86278565
20.55182910 15.40369760 6.71971020
11.86997670 9.41550340 6.11651940
10.49940000 9.20564020 8.65751100
14.11875510 11.04693720 5.21559765
17.56929960 7.43265700 6.66567645
17.91694500 7.72623400 9.58768665
18.03145650 5.19161780 4.79712945
6.23447280 9.94869860 5.88089580
6.82709430 11.53349880 5.35534320
7.82370810 10.84332020 2.44226040
7.99509120 7.45759960 5.26230570
9.10260390 7.53950520 3.87567420
7.35294750 7.56829900 3.60513360
3.44194560 9.21641200 2.76458370
3.77660520 8.74455340 4.45704240
4.91977110 8.29958380 3.16761075
5.36822370 11.67332100 1.72806630
3.27203460 11.65612920 4.59298575
11.25722010 11.14122060 4.14008955
10.92971100 11.90546500 6.42276960
14.38184280 8.59233240 6.20454195
13.54334790 8.99188120 4.03929255
10.41039540 7.38681100 6.81362220
12.56941920 7.75552160 7.93766505
9.53366460 9.49505760 8.48883390
11.02177800 9.77277360 9.31711965
14.80528800 11.43725280 4.82053050
13.84550100 11.61608540 6.00225270
19.22738670 12.87118220 8.29657575
20.33923290 12.47534760 6.98841975
18.28579920 12.53120480 4.54588005
16.62170640 11.58682320 8.52115065
16.08348750 10.78732560 7.18387320
15.97964880 12.53384900 7.22569965
17.72465340 16.51297840 6.73579770
17.79105390 15.63744920 8.27798820
16.80020370 15.02369200 6.94917255
19.24799910 15.06487120 4.29620700
20.59789320 16.09912820 7.41756885
19.29549360 8.35353520 4.95536820
20.13330690 8.00265560 7.22389425
15.75209040 5.81533120 5.85890130
16.74139350 7.30508420 4.16569680
15.74148810 8.33113280 8.39850585
16.33796010 5.96365920 8.45240850
18.08864130 8.69054040 9.82297680
18.72363480 7.14829280 9.78470055
18.77334720 5.40734780 4.12740390
18.31291950 4.42283980 5.40387555
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2384
Maximum index for augmentation-charges 1429 (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) : 0.1459758E+04 (-0.4430461E+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 = 15106.33801303
-Hartree energ DENC = -20606.09895111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.88735690
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02318393
eigenvalues EBANDS = -1111.24138416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1459.75817078 eV
energy without entropy = 1459.73498685 energy(sigma->0) = 1459.75044280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1225976E+04 (-0.1150014E+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 = 15106.33801303
-Hartree energ DENC = -20606.09895111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.88735690
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04252589
eigenvalues EBANDS = -2337.23653948
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 233.78235742 eV
energy without entropy = 233.73983153 energy(sigma->0) = 233.76818212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5978286E+03 (-0.5943800E+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 = 15106.33801303
-Hartree energ DENC = -20606.09895111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.88735690
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03140013
eigenvalues EBANDS = -2935.05397135
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.04620022 eV
energy without entropy = -364.07760035 energy(sigma->0) = -364.05666693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6944168E+02 (-0.6918129E+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 = 15106.33801303
-Hartree energ DENC = -20606.09895111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.88735690
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03593068
eigenvalues EBANDS = -3004.50018157
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.48787988 eV
energy without entropy = -433.52381057 energy(sigma->0) = -433.49985678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1547721E+01 (-0.1545248E+01)
number of electron 184.0000092 magnetization
augmentation part 8.3512030 magnetization
Broyden mixing:
rms(total) = 0.43328E+01 rms(broyden)= 0.43303E+01
rms(prec ) = 0.44945E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15106.33801303
-Hartree energ DENC = -20606.09895111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.88735690
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03677676
eigenvalues EBANDS = -3006.04874856
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.03560079 eV
energy without entropy = -435.07237756 energy(sigma->0) = -435.04785972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4730570E+02 (-0.1523424E+02)
number of electron 184.0000080 magnetization
augmentation part 6.4375036 magnetization
Broyden mixing:
rms(total) = 0.21258E+01 rms(broyden)= 0.21250E+01
rms(prec ) = 0.21644E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1514
1.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15106.33801303
-Hartree energ DENC = -21040.39865244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.50014295
PAW double counting = 10223.72915189 -10078.35264310
entropy T*S EENTRO = 0.04033852
eigenvalues EBANDS = -2544.82795786
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.72990142 eV
energy without entropy = -387.77023994 energy(sigma->0) = -387.74334760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3621754E+01 (-0.1353599E+01)
number of electron 184.0000078 magnetization
augmentation part 6.1427724 magnetization
Broyden mixing:
rms(total) = 0.10593E+01 rms(broyden)= 0.10590E+01
rms(prec ) = 0.10845E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2806
1.2806 1.2806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15106.33801303
-Hartree energ DENC = -21185.95312826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.81805669
PAW double counting = 15298.19366607 -15153.59203392
entropy T*S EENTRO = 0.02637974
eigenvalues EBANDS = -2403.18080630
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10814735 eV
energy without entropy = -384.13452710 energy(sigma->0) = -384.11694060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1472601E+01 (-0.2331399E+00)
number of electron 184.0000079 magnetization
augmentation part 6.2328670 magnetization
Broyden mixing:
rms(total) = 0.44364E+00 rms(broyden)= 0.44357E+00
rms(prec ) = 0.46321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.2509 1.0781 1.0781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15106.33801303
-Hartree energ DENC = -21260.20167673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.81529234
PAW double counting = 17578.27849632 -17433.90982707
entropy T*S EENTRO = 0.02751838
eigenvalues EBANDS = -2331.22506797
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.63554611 eV
energy without entropy = -382.66306450 energy(sigma->0) = -382.64471891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5917721E+00 (-0.1083603E+00)
number of electron 184.0000079 magnetization
augmentation part 6.2099966 magnetization
Broyden mixing:
rms(total) = 0.10844E+00 rms(broyden)= 0.10834E+00
rms(prec ) = 0.12820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3459
2.3025 1.1089 0.9861 0.9861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15106.33801303
-Hartree energ DENC = -21344.89909441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00087906
PAW double counting = 19288.24552765 -19144.19625347
entropy T*S EENTRO = 0.02591281
eigenvalues EBANDS = -2249.80046424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.04377398 eV
energy without entropy = -382.06968679 energy(sigma->0) = -382.05241158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6406847E-01 (-0.1439526E-01)
number of electron 184.0000078 magnetization
augmentation part 6.1986568 magnetization
Broyden mixing:
rms(total) = 0.84511E-01 rms(broyden)= 0.84447E-01
rms(prec ) = 0.10115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2772
2.2763 1.2191 0.9456 0.9725 0.9725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15106.33801303
-Hartree energ DENC = -21366.14126194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58554473
PAW double counting = 19401.01724630 -19256.94183714
entropy T*S EENTRO = 0.03379399
eigenvalues EBANDS = -2229.11291007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.97970551 eV
energy without entropy = -382.01349950 energy(sigma->0) = -381.99097017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2384003E-01 (-0.1504037E-01)
number of electron 184.0000079 magnetization
augmentation part 6.1943557 magnetization
Broyden mixing:
rms(total) = 0.91584E-01 rms(broyden)= 0.91429E-01
rms(prec ) = 0.10822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2010
2.1771 1.5107 1.1273 1.1273 0.8651 0.3981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15106.33801303
-Hartree energ DENC = -21378.46656505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.78743514
PAW double counting = 19399.43791094 -19255.31469935
entropy T*S EENTRO = 0.03704412
eigenvalues EBANDS = -2217.01670990
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.95586548 eV
energy without entropy = -381.99290960 energy(sigma->0) = -381.96821352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2081841E-01 (-0.1901958E-01)
number of electron 184.0000078 magnetization
augmentation part 6.1974654 magnetization
Broyden mixing:
rms(total) = 0.62130E-01 rms(broyden)= 0.61951E-01
rms(prec ) = 0.75749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1911
2.0990 2.0990 1.0793 1.0793 0.8372 0.8372 0.3069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15106.33801303
-Hartree energ DENC = -21390.55622092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.95775380
PAW double counting = 19382.70089340 -19238.53328315
entropy T*S EENTRO = 0.04025668
eigenvalues EBANDS = -2205.12416551
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.93504707 eV
energy without entropy = -381.97530375 energy(sigma->0) = -381.94846597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1332266E-01 (-0.8958159E-02)
number of electron 184.0000078 magnetization
augmentation part 6.1947680 magnetization
Broyden mixing:
rms(total) = 0.51322E-01 rms(broyden)= 0.51195E-01
rms(prec ) = 0.62679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1768
2.3233 2.3233 1.1294 1.1294 0.8396 0.6407 0.6407 0.3881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15106.33801303
-Hartree energ DENC = -21403.90518998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.19974887
PAW double counting = 19391.18985392 -19246.99677093
entropy T*S EENTRO = 0.03966963
eigenvalues EBANDS = -2192.02875454
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.92172441 eV
energy without entropy = -381.96139404 energy(sigma->0) = -381.93494762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.9530882E-02 (-0.1411115E-02)
number of electron 184.0000078 magnetization
augmentation part 6.1919739 magnetization
Broyden mixing:
rms(total) = 0.34941E-01 rms(broyden)= 0.34880E-01
rms(prec ) = 0.44687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2421
2.6657 2.6657 1.1103 1.1103 1.0199 1.0199 0.6200 0.6200 0.3468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15106.33801303
-Hartree energ DENC = -21416.57280695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.39565684
PAW double counting = 19390.14876363 -19245.93133897
entropy T*S EENTRO = 0.04060075
eigenvalues EBANDS = -2179.57278744
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.91219353 eV
energy without entropy = -381.95279427 energy(sigma->0) = -381.92572711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.9340509E-03 (-0.1706747E-02)
number of electron 184.0000078 magnetization
augmentation part 6.1901759 magnetization
Broyden mixing:
rms(total) = 0.14499E-01 rms(broyden)= 0.14445E-01
rms(prec ) = 0.22304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2867
3.3699 2.5051 1.1631 1.1631 1.0757 1.0757 1.0073 0.5803 0.5803 0.3467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15106.33801303
-Hartree energ DENC = -21432.11908162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.58835150
PAW double counting = 19364.46956310 -19220.22593249
entropy T*S EENTRO = 0.03919931
eigenvalues EBANDS = -2164.24307790
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.91125947 eV
energy without entropy = -381.95045878 energy(sigma->0) = -381.92432591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7477407E-02 (-0.6621671E-03)
number of electron 184.0000078 magnetization
augmentation part 6.1890763 magnetization
Broyden mixing:
rms(total) = 0.13796E-01 rms(broyden)= 0.13781E-01
rms(prec ) = 0.18241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3352
3.6903 2.4602 1.3398 1.3398 1.1203 1.1203 1.1070 0.9839 0.5888 0.5888
0.3478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15106.33801303
-Hartree energ DENC = -21442.96030628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.69628223
PAW double counting = 19348.19922368 -19203.94517482
entropy T*S EENTRO = 0.03893469
eigenvalues EBANDS = -2153.52741501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.91873688 eV
energy without entropy = -381.95767157 energy(sigma->0) = -381.93171511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1328850E-01 (-0.2923420E-03)
number of electron 184.0000078 magnetization
augmentation part 6.1884187 magnetization
Broyden mixing:
rms(total) = 0.13628E-01 rms(broyden)= 0.13585E-01
rms(prec ) = 0.16099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
4.8491 2.4387 2.4387 1.1986 1.1986 1.0699 1.0699 1.0032 0.6977 0.6977
0.6101 0.3481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15106.33801303
-Hartree energ DENC = -21450.95439763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.74485627
PAW double counting = 19340.11995284 -19195.86603952
entropy T*S EENTRO = 0.03990801
eigenvalues EBANDS = -2145.59602398
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.93202538 eV
energy without entropy = -381.97193339 energy(sigma->0) = -381.94532805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9448221E-02 (-0.1633905E-03)
number of electron 184.0000078 magnetization
augmentation part 6.1884215 magnetization
Broyden mixing:
rms(total) = 0.47048E-02 rms(broyden)= 0.46712E-02
rms(prec ) = 0.61386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5033
5.4758 2.6226 2.4306 1.1924 1.1924 1.1393 1.1393 1.0200 1.0200 0.6784
0.6784 0.6063 0.3481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15106.33801303
-Hartree energ DENC = -21456.98083575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.76630527
PAW double counting = 19333.52796990 -19189.27047493
entropy T*S EENTRO = 0.03933687
eigenvalues EBANDS = -2139.60349359
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94147361 eV
energy without entropy = -381.98081047 energy(sigma->0) = -381.95458589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6077051E-02 (-0.7304681E-04)
number of electron 184.0000078 magnetization
augmentation part 6.1890523 magnetization
Broyden mixing:
rms(total) = 0.41373E-02 rms(broyden)= 0.41350E-02
rms(prec ) = 0.50787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4831
5.7533 2.6463 2.4784 1.2956 1.2956 1.1569 1.1569 1.0758 0.8340 0.8340
0.3481 0.6544 0.6544 0.5797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15106.33801303
-Hartree energ DENC = -21458.76761544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.76795298
PAW double counting = 19334.57170507 -19190.31377809
entropy T*S EENTRO = 0.03953221
eigenvalues EBANDS = -2137.82506602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.94755066 eV
energy without entropy = -381.98708287 energy(sigma->0) = -381.96072806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5083040E-02 (-0.2128355E-04)
number of electron 184.0000078 magnetization
augmentation part 6.1885937 magnetization
Broyden mixing:
rms(total) = 0.25613E-02 rms(broyden)= 0.25597E-02
rms(prec ) = 0.33457E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5844
6.6396 3.0436 2.4144 1.6470 1.3372 1.3372 1.1359 1.1359 0.9948 0.9948
0.7655 0.6890 0.6890 0.5946 0.3481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15106.33801303
-Hartree energ DENC = -21459.64015696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.76577729
PAW double counting = 19340.18944860 -19195.93225512
entropy T*S EENTRO = 0.03940237
eigenvalues EBANDS = -2136.95456850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.95263370 eV
energy without entropy = -381.99203607 energy(sigma->0) = -381.96576782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5438187E-02 (-0.3140000E-04)
number of electron 184.0000078 magnetization
augmentation part 6.1885171 magnetization
Broyden mixing:
rms(total) = 0.16157E-02 rms(broyden)= 0.16142E-02
rms(prec ) = 0.20897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6529
7.3544 3.5578 2.3958 2.3958 1.2115 1.2115 1.1287 1.1287 0.9422 0.9422
0.9411 0.9411 0.3481 0.6790 0.6790 0.5896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15106.33801303
-Hartree energ DENC = -21460.55510350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.75759699
PAW double counting = 19345.25863496 -19201.00099445
entropy T*S EENTRO = 0.03951685
eigenvalues EBANDS = -2136.03744135
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.95807188 eV
energy without entropy = -381.99758873 energy(sigma->0) = -381.97124416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2719810E-02 (-0.1429697E-04)
number of electron 184.0000078 magnetization
augmentation part 6.1884536 magnetization
Broyden mixing:
rms(total) = 0.18421E-02 rms(broyden)= 0.18389E-02
rms(prec ) = 0.20830E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6753
7.6389 3.9027 2.4511 2.4511 1.2295 1.2295 1.1998 1.1998 1.0565 1.0565
0.9742 0.9742 0.3481 0.8524 0.6651 0.6651 0.5857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15106.33801303
-Hartree energ DENC = -21460.83588335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.75204686
PAW double counting = 19346.79906832 -19202.54104661
entropy T*S EENTRO = 0.03945717
eigenvalues EBANDS = -2135.75415271
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.96079169 eV
energy without entropy = -382.00024886 energy(sigma->0) = -381.97394408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1264904E-02 (-0.5836225E-05)
number of electron 184.0000078 magnetization
augmentation part 6.1884389 magnetization
Broyden mixing:
rms(total) = 0.78664E-03 rms(broyden)= 0.78452E-03
rms(prec ) = 0.95633E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7151
7.7854 4.3098 2.5245 2.5245 1.9244 1.1698 1.1698 1.1932 1.1932 1.0204
1.0204 0.9663 0.9663 0.3481 0.8297 0.6695 0.6695 0.5867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15106.33801303
-Hartree energ DENC = -21460.92399827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.75000169
PAW double counting = 19346.36979756 -19202.11193303
entropy T*S EENTRO = 0.03942699
eigenvalues EBANDS = -2135.66507016
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.96205660 eV
energy without entropy = -382.00148358 energy(sigma->0) = -381.97519893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.8454374E-03 (-0.3815267E-05)
number of electron 184.0000078 magnetization
augmentation part 6.1884270 magnetization
Broyden mixing:
rms(total) = 0.60019E-03 rms(broyden)= 0.59944E-03
rms(prec ) = 0.70482E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7454
8.0871 4.9349 2.6001 2.6001 1.9390 1.2788 1.2788 1.1864 1.1864 1.0683
1.0683 0.9850 0.9850 0.3481 0.8462 0.8462 0.6688 0.6688 0.5863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15106.33801303
-Hartree energ DENC = -21460.97315626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.74881574
PAW double counting = 19345.08719595 -19200.82940185
entropy T*S EENTRO = 0.03942178
eigenvalues EBANDS = -2135.61549602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.96290203 eV
energy without entropy = -382.00232381 energy(sigma->0) = -381.97604263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2974535E-03 (-0.8498663E-06)
number of electron 184.0000078 magnetization
augmentation part 6.1884404 magnetization
Broyden mixing:
rms(total) = 0.30665E-03 rms(broyden)= 0.30622E-03
rms(prec ) = 0.37996E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7972
8.4131 5.2347 2.7565 2.5902 2.0358 2.0358 1.1987 1.1987 1.0685 1.0685
1.1504 1.1504 0.9795 0.9795 0.3481 0.9364 0.8764 0.6687 0.6687 0.5863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15106.33801303
-Hartree energ DENC = -21461.00699933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.74848498
PAW double counting = 19345.14985848 -19200.89207186
entropy T*S EENTRO = 0.03944599
eigenvalues EBANDS = -2135.58163637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.96319949 eV
energy without entropy = -382.00264547 energy(sigma->0) = -381.97634815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2173694E-03 (-0.1042679E-05)
number of electron 184.0000078 magnetization
augmentation part 6.1884626 magnetization
Broyden mixing:
rms(total) = 0.36589E-03 rms(broyden)= 0.36532E-03
rms(prec ) = 0.40972E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7813
8.4837 5.6002 2.9185 2.5056 2.0871 1.4993 1.4993 1.1311 1.1311 1.2724
1.1336 1.1336 1.0196 1.0196 0.3481 0.9397 0.9397 0.8215 0.6687 0.6687
0.5864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15106.33801303
-Hartree energ DENC = -21461.05157239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.74870261
PAW double counting = 19344.92626637 -19200.66849597
entropy T*S EENTRO = 0.03946771
eigenvalues EBANDS = -2135.53750381
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.96341686 eV
energy without entropy = -382.00288457 energy(sigma->0) = -381.97657276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4545290E-04 (-0.2130149E-06)
number of electron 184.0000078 magnetization
augmentation part 6.1884449 magnetization
Broyden mixing:
rms(total) = 0.18988E-03 rms(broyden)= 0.18958E-03
rms(prec ) = 0.22193E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7681
8.5148 5.6547 2.9853 2.4732 1.9652 1.6588 1.6588 1.2278 1.2278 1.3691
1.1261 1.1261 0.3481 1.0559 1.0559 0.9513 0.9513 0.5864 0.6688 0.6688
0.8119 0.8119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15106.33801303
-Hartree energ DENC = -21461.05423207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.74870702
PAW double counting = 19344.97828667 -19200.72057987
entropy T*S EENTRO = 0.03944851
eigenvalues EBANDS = -2135.53481120
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.96346231 eV
energy without entropy = -382.00291082 energy(sigma->0) = -381.97661181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4684709E-04 (-0.2101549E-06)
number of electron 184.0000078 magnetization
augmentation part 6.1884244 magnetization
Broyden mixing:
rms(total) = 0.18602E-03 rms(broyden)= 0.18585E-03
rms(prec ) = 0.20554E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7857
8.5607 6.0287 3.4009 2.5697 2.2260 1.5823 1.5823 1.1418 1.1418 1.2655
1.2655 1.3037 1.0229 1.0229 0.3481 0.9415 0.9415 0.9688 0.9688 0.8629
0.6688 0.6688 0.5864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15106.33801303
-Hartree energ DENC = -21461.06311653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.74876392
PAW double counting = 19345.01897362 -19200.76125301
entropy T*S EENTRO = 0.03944548
eigenvalues EBANDS = -2135.52604125
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.96350916 eV
energy without entropy = -382.00295463 energy(sigma->0) = -381.97665765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2953423E-04 (-0.9748060E-07)
number of electron 184.0000078 magnetization
augmentation part 6.1884325 magnetization
Broyden mixing:
rms(total) = 0.11201E-03 rms(broyden)= 0.11177E-03
rms(prec ) = 0.12597E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8156
8.6829 6.3036 3.8634 2.5071 2.5071 1.8212 1.8212 1.2200 1.2200 1.2052
1.2052 1.1632 1.1632 1.0130 1.0130 0.3481 0.9582 0.9582 0.5864 0.6687
0.6687 0.9443 0.8882 0.8439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15106.33801303
-Hartree energ DENC = -21461.06667822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.74862134
PAW double counting = 19344.89150133 -19200.63372393
entropy T*S EENTRO = 0.03944883
eigenvalues EBANDS = -2135.52242667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.96353869 eV
energy without entropy = -382.00298752 energy(sigma->0) = -381.97668830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1771130E-04 (-0.8530573E-07)
number of electron 184.0000078 magnetization
augmentation part 6.1884482 magnetization
Broyden mixing:
rms(total) = 0.82915E-04 rms(broyden)= 0.82862E-04
rms(prec ) = 0.92373E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8078
8.6760 6.5569 4.1264 2.5121 2.5121 1.8051 1.5541 1.5541 1.1127 1.1127
1.0869 1.0869 1.1600 1.1600 1.1485 1.1485 0.3481 0.9570 0.9570 0.9678
0.8647 0.8647 0.6687 0.6687 0.5864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15106.33801303
-Hartree energ DENC = -21461.07104388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.74860228
PAW double counting = 19344.90915807 -19200.65135481
entropy T*S EENTRO = 0.03944855
eigenvalues EBANDS = -2135.51808523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.96355640 eV
energy without entropy = -382.00300495 energy(sigma->0) = -381.97670592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7042414E-05 (-0.2633364E-07)
number of electron 184.0000078 magnetization
augmentation part 6.1884482 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15106.33801303
-Hartree energ DENC = -21461.07548667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.74868240
PAW double counting = 19344.95369540 -19200.69591597
entropy T*S EENTRO = 0.03944883
eigenvalues EBANDS = -2135.51370605
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.96356344 eV
energy without entropy = -382.00301227 energy(sigma->0) = -381.97671305
--------------------------------------------------------------------------------------------------------
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 -57.5350 2 -57.3853 3 -57.9386 4 -57.5630 5 -57.1911
6 -58.0431 7 -92.9634 8 -93.4759 9 -93.1246 10 -92.7675
11 -92.6392 12 -93.1773 13 -93.4231 14 -93.1210 15 -92.5458
16 -92.9477 17 -79.3762 18 -79.5473 19 -80.3860 20 -80.1916
21 -79.4448 22 -79.8398 23 -80.6327 24 -80.3853 25 -71.9872
26 -72.0745 27 -72.1947 28 -71.9646 29 -72.5689 30 -72.0333
31 -41.7040 32 -41.5868 33 -43.4301 34 -41.2129 35 -41.1781
36 -41.3242 37 -41.6942 38 -41.7259 39 -41.6601 40 -44.8865
41 -44.7617 42 -39.7804 43 -40.0878 44 -39.6844 45 -39.9696
46 -39.6342 47 -39.7848 48 -42.7886 49 -42.8893 50 -45.0725
51 -42.9973 52 -41.7227 53 -41.5499 54 -43.3711 55 -41.4610
56 -41.8734 57 -41.3888 58 -41.9824 59 -41.9797 60 -41.9333
61 -44.9337 62 -44.6516 63 -39.7292 64 -40.0970 65 -39.4792
66 -39.3884 67 -40.0191 68 -39.7448 69 -43.3590 70 -43.3279
71 -42.7332 72 -42.7949
E-fermi : -5.0128 XC(G=0): -1.0210 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2631 2.00000
2 -24.9994 2.00000
3 -24.6299 2.00000
4 -24.4558 2.00000
5 -24.0983 2.00000
6 -23.9983 2.00000
7 -23.5665 2.00000
8 -23.4335 2.00000
9 -20.9267 2.00000
10 -20.8036 2.00000
11 -20.2625 2.00000
12 -20.2566 2.00000
13 -19.6361 2.00000
14 -19.5057 2.00000
15 -17.4295 2.00000
16 -17.2058 2.00000
17 -16.9052 2.00000
18 -16.6758 2.00000
19 -16.4341 2.00000
20 -16.2929 2.00000
21 -13.7915 2.00000
22 -13.5660 2.00000
23 -13.4622 2.00000
24 -13.1195 2.00000
25 -13.0793 2.00000
26 -12.8514 2.00000
27 -12.6754 2.00000
28 -12.4913 2.00000
29 -12.1771 2.00000
30 -12.1422 2.00000
31 -11.7687 2.00000
32 -11.7493 2.00000
33 -11.6230 2.00000
34 -11.4754 2.00000
35 -11.4333 2.00000
36 -11.1751 2.00000
37 -10.5885 2.00000
38 -10.4332 2.00000
39 -10.2985 2.00000
40 -10.1408 2.00000
41 -10.1345 2.00000
42 -10.0047 2.00000
43 -9.8903 2.00000
44 -9.7250 2.00000
45 -9.7029 2.00000
46 -9.6728 2.00000
47 -9.5741 2.00000
48 -9.5009 2.00000
49 -9.4439 2.00000
50 -9.3848 2.00000
51 -9.3428 2.00000
52 -9.3204 2.00000
53 -9.1166 2.00000
54 -9.0638 2.00000
55 -8.9734 2.00000
56 -8.9431 2.00000
57 -8.9353 2.00000
58 -8.7836 2.00000
59 -8.6999 2.00000
60 -8.5929 2.00000
61 -8.3937 2.00000
62 -8.3016 2.00000
63 -8.2543 2.00000
64 -8.1759 2.00000
65 -8.1286 2.00000
66 -8.0515 2.00000
67 -7.9533 2.00000
68 -7.9026 2.00000
69 -7.8632 2.00000
70 -7.7434 2.00000
71 -7.6202 2.00000
72 -7.5073 2.00000
73 -7.4287 2.00000
74 -7.3368 2.00000
75 -7.1621 2.00000
76 -7.1567 2.00000
77 -7.0487 2.00000
78 -6.9393 2.00000
79 -6.8208 2.00000
80 -6.7952 2.00000
81 -6.7084 2.00000
82 -6.6969 2.00000
83 -6.5438 2.00000
84 -6.5159 2.00000
85 -6.1773 2.00000
86 -5.9189 2.00000
87 -5.9043 2.00000
88 -5.8194 2.00000
89 -5.6396 2.00009
90 -5.2638 2.07065
91 -5.2087 2.04577
92 -5.1431 1.88350
93 -0.8834 -0.00000
94 -0.7190 -0.00000
95 -0.4364 -0.00000
96 -0.2579 -0.00000
97 -0.1763 -0.00000
98 -0.1383 -0.00000
99 -0.0299 -0.00000
100 0.0136 -0.00000
101 0.1779 -0.00000
102 0.2491 -0.00000
103 0.2868 -0.00000
104 0.3230 0.00000
105 0.4042 0.00000
106 0.4232 0.00000
107 0.5173 0.00000
108 0.5388 0.00000
109 0.5544 0.00000
110 0.6108 0.00000
111 0.6811 0.00000
112 0.6899 0.00000
113 0.7070 0.00000
114 0.7199 0.00000
115 0.7699 0.00000
116 0.7759 0.00000
117 0.8119 0.00000
118 0.8478 0.00000
119 0.8643 0.00000
120 0.8839 0.00000
121 0.9202 0.00000
122 0.9287 0.00000
123 1.0005 0.00000
124 1.0658 0.00000
125 1.0760 0.00000
126 1.0957 0.00000
127 1.1006 0.00000
128 1.1499 0.00000
129 1.1757 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.534 17.995 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.313 0.001 -0.003 8.440 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.001
-0.001 -0.001 -0.003 0.001 -4.307 0.005 -0.001 8.427
-0.004 -0.005 8.440 -0.003 0.005 -18.649 0.005 -0.010
-0.010 -0.013 -0.003 8.436 -0.001 0.005 -18.641 0.003
0.003 0.004 0.005 -0.001 8.427 -0.010 0.003 -18.625
total augmentation occupancy for first ion, spin component: 1
7.344 -3.126 0.090 0.184 -0.025 0.013 0.029 -0.004
-3.126 1.358 -0.069 -0.147 0.029 -0.007 -0.016 0.003
0.090 -0.069 1.592 -0.003 -0.008 0.138 -0.003 0.005
0.184 -0.147 -0.003 1.593 0.006 -0.003 0.133 -0.001
-0.025 0.029 -0.008 0.006 1.623 0.005 -0.001 0.126
0.013 -0.007 0.138 -0.003 0.005 0.012 -0.001 0.001
0.029 -0.016 -0.003 0.133 -0.001 -0.001 0.011 -0.000
-0.004 0.003 0.005 -0.001 0.126 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 4756.26437 4542.82767 5807.23359 666.54541 -465.82434 1207.81968
Hartree 6741.99396 6646.84833 8072.24055 574.17524 -399.17275 1175.82000
E(xc) -725.53030 -725.70839 -725.81129 0.22250 -0.41305 -0.21949
Local -13485.25562-13171.66736-15853.84005 -1232.87828 843.27623 -2391.17097
n-local -68.08540 -64.44516 -64.54656 -1.08316 2.14565 -0.06002
augment 10.89958 10.02574 10.02691 -0.38904 1.31946 -0.07758
Kinetic 2755.97911 2745.36134 2738.60948 -2.67779 20.29860 8.99084
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.9715739 -3.9951059 -3.3246261 3.9148789 1.6298050 1.1024594
in kB -0.1729593 -0.7112076 -0.5918490 0.6969256 0.2901374 0.1962595
external PRESSURE = -0.4920053 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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-.410E+02 -.885E+02 -.712E+02 0.416E+02 0.935E+02 0.760E+02 -.608E+00 -.553E+01 -.547E+01 -.406E-05 0.128E-04 0.624E-04
-.476E+02 0.148E+02 0.528E+02 0.483E+02 -.149E+02 -.556E+02 -.617E+00 0.275E-01 0.295E+01 0.113E-04 -.320E-05 -.728E-05
-.734E+02 0.274E+02 -.192E+02 0.764E+02 -.286E+02 0.213E+02 -.260E+01 0.880E+00 -.177E+01 0.366E-06 -.172E-04 -.214E-05
0.360E+02 0.466E+02 0.134E+01 -.384E+02 -.478E+02 -.441E+00 0.258E+01 0.131E+01 -.871E+00 -.876E-05 -.741E-06 0.104E-04
0.555E+01 0.319E+01 0.543E+02 -.602E+01 -.171E+01 -.564E+02 0.598E+00 -.163E+01 0.239E+01 0.705E-05 0.914E-06 0.651E-05
0.331E+02 -.113E+01 -.306E+02 -.359E+02 0.353E+01 0.308E+02 0.251E+01 -.207E+01 -.184E+00 0.266E-05 -.877E-05 0.513E-05
0.162E+02 0.591E+02 -.253E+02 -.171E+02 -.616E+02 0.256E+02 0.105E+01 0.279E+01 -.289E+00 0.107E-04 -.331E-06 -.231E-04
-.289E+02 -.580E+02 -.572E+02 0.302E+02 0.656E+02 0.592E+02 -.119E+01 -.712E+01 -.181E+01 -.263E-05 -.173E-04 -.102E-04
-.778E+02 0.582E+02 -.455E+02 0.838E+02 -.626E+02 0.471E+02 -.580E+01 0.423E+01 -.150E+01 -.822E-05 0.715E-05 -.282E-04
-.708E+02 0.129E+02 0.655E+02 0.757E+02 -.115E+02 -.700E+02 -.504E+01 -.146E+01 0.471E+01 0.139E-04 0.393E-04 0.852E-05
-.354E+02 0.848E+02 -.316E+02 0.373E+02 -.903E+02 0.358E+02 -.189E+01 0.543E+01 -.419E+01 -.287E-05 0.285E-04 0.314E-04
-----------------------------------------------------------------------------------------------
0.447E+02 -.590E+02 -.368E+02 0.711E-14 -.327E-12 -.142E-13 -.447E+02 0.590E+02 0.368E+02 -.255E-04 -.185E-02 0.158E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.56799 10.51940 4.99807 -0.159395 0.068478 0.001319
8.14712 7.91078 4.27293 0.019414 -0.039913 0.061402
4.24072 9.09869 3.51753 -0.010443 -0.094034 0.017060
19.33831 12.92296 7.19935 0.288967 -2.021168 0.032911
16.55670 11.64253 7.45815 1.905118 1.985439 0.156088
17.74566 15.51705 7.18726 -0.384273 0.367647 0.050861
8.15820 9.76433 4.36372 0.260870 0.154050 0.189068
5.18113 10.69862 3.79125 -0.248086 0.050888 -0.232636
10.86604 10.75070 5.52555 -0.683417 -1.206124 -0.331984
13.49204 9.44107 5.37905 -0.012894 0.395302 0.913349
11.34337 8.38763 7.39838 -0.278930 -0.121901 0.283248
18.20870 11.53448 6.56667 -0.839029 0.309219 -0.059799
19.16243 14.59750 6.48677 -0.048540 -1.062926 0.436547
18.98051 8.41314 6.42768 -0.303572 0.261803 -0.910172
17.02561 6.45881 5.38989 -1.004188 -0.621244 -1.430294
16.84989 7.37672 8.30407 -0.089005 -0.949506 -0.898706
8.57646 10.42302 2.90734 -0.051002 -0.019554 -0.042859
9.28427 10.19780 5.48973 0.853189 0.367740 0.185268
5.91467 11.22367 2.37116 0.357011 -0.379745 0.665902
4.10784 11.91330 4.19853 0.500530 0.065706 -0.242816
17.89936 11.70405 4.93727 0.438464 0.506383 -0.109200
18.75556 9.98862 6.80347 0.036491 0.847488 0.378919
19.05811 14.29930 4.86279 -0.120508 0.274102 -0.543242
20.55183 15.40370 6.71971 1.117646 1.564613 0.680524
11.86998 9.41550 6.11652 1.179562 1.450636 -1.375976
10.49940 9.20564 8.65751 -0.064410 -0.406184 -0.279748
14.11876 11.04694 5.21560 -7.765495 -3.613371 4.832491
17.56930 7.43266 6.66568 0.554778 0.857492 1.729732
17.91694 7.72623 9.58769 0.016296 -0.069512 0.038160
18.03146 5.19162 4.79713 0.315215 -0.065981 -0.088554
6.23447 9.94870 5.88090 -0.044592 0.008496 -0.005428
6.82709 11.53350 5.35534 0.017609 -0.068027 -0.020000
7.82371 10.84332 2.44226 -0.014032 0.028074 -0.042631
7.99509 7.45760 5.26231 -0.019661 -0.024772 0.028769
9.10260 7.53951 3.87567 0.028906 0.018390 -0.014425
7.35295 7.56830 3.60513 -0.178475 -0.175648 -0.154914
3.44195 9.21641 2.76458 0.076513 -0.016615 0.072336
3.77661 8.74455 4.45704 0.042786 0.039630 -0.124646
4.91977 8.29958 3.16761 -0.101578 0.109498 0.037776
5.36822 11.67332 1.72807 -0.425380 0.342236 -0.478747
3.27203 11.65613 4.59299 -0.448673 -0.130337 0.208804
11.25722 11.14122 4.14009 0.129403 -0.040408 0.104596
10.92971 11.90546 6.42277 -0.009012 0.373751 0.332468
14.38184 8.59233 6.20454 -0.010551 -0.272933 0.244503
13.54335 8.99188 4.03929 -0.180904 -0.827121 -1.456530
10.41040 7.38681 6.81362 -0.073991 -0.095800 0.101443
12.56942 7.75552 7.93767 0.082802 -0.122070 0.144782
9.53366 9.49506 8.48883 0.314744 0.119573 0.267160
11.02178 9.77277 9.31712 -0.258422 0.173833 0.069660
14.80529 11.43725 4.82053 7.158115 3.374732 -4.552242
13.84550 11.61609 6.00225 -0.070875 0.443066 0.464258
19.22739 12.87118 8.29658 0.022746 0.256482 -0.016517
20.33923 12.47535 6.98842 -0.033691 0.562664 0.040472
18.28580 12.53120 4.54588 -0.238904 -0.498283 0.265329
16.62171 11.58682 8.52115 0.355621 0.064916 1.250214
16.08349 10.78733 7.18387 -2.044418 -2.623715 -1.090318
15.97965 12.53385 7.22570 -0.199229 0.216239 -0.292500
17.72465 16.51298 6.73580 -0.165897 0.317327 -0.024348
17.79105 15.63745 8.27799 0.090121 -0.024039 0.045128
16.80020 15.02369 6.94917 -0.230234 -0.078351 -0.046226
19.24800 15.06487 4.29621 -0.015706 -0.069183 -0.169273
20.59789 16.09913 7.41757 -0.022651 -0.577988 -0.630745
19.29549 8.35354 4.95537 0.047048 -0.164936 0.187966
20.13331 8.00266 7.22389 0.385666 -0.290334 0.329089
15.75209 5.81533 5.85890 0.132621 0.063211 0.033066
16.74139 7.30508 4.16570 0.125904 -0.158618 0.299757
15.74149 8.33113 8.39851 -0.251853 0.333295 0.085154
16.33796 5.96366 8.45241 0.106887 0.283805 0.042851
18.08864 8.69054 9.82298 0.135071 0.397257 0.190172
18.72363 7.14829 9.78470 0.175685 -0.113546 0.062826
18.77335 5.40735 4.12740 -0.155415 -0.038122 0.144479
18.31292 4.42284 5.40388 -0.014471 0.028548 -0.040431
-----------------------------------------------------------------------------------
total drift: -0.026368 -0.032956 -0.031135
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.9635634444 eV
energy without entropy= -382.0030122696 energy(sigma->0) = -381.97671305
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.501 0.013 2.186
2 0.673 1.513 0.017 2.203
3 0.671 1.498 0.017 2.185
4 0.673 1.494 0.013 2.180
5 0.682 1.564 0.020 2.267
6 0.674 1.526 0.017 2.218
7 0.671 0.971 0.339 1.981
8 0.673 0.958 0.316 1.946
9 0.678 0.953 0.252 1.883
10 0.681 0.992 0.237 1.910
11 0.681 0.995 0.247 1.923
12 0.663 0.944 0.323 1.930
13 0.678 1.011 0.361 2.050
14 0.676 0.974 0.282 1.932
15 0.679 0.996 0.256 1.931
16 0.681 0.980 0.233 1.894
17 1.244 2.950 0.010 4.204
18 1.238 2.960 0.005 4.203
19 1.241 2.960 0.010 4.211
20 1.245 2.949 0.011 4.204
21 1.245 2.935 0.010 4.190
22 1.232 2.981 0.004 4.217
23 1.244 2.956 0.011 4.211
24 1.244 2.955 0.010 4.210
25 0.973 2.184 0.006 3.163
26 0.958 2.243 0.013 3.214
27 0.972 2.324 0.017 3.313
28 0.976 2.208 0.006 3.190
29 0.964 2.251 0.014 3.229
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
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 0.164 0.002 0.000 0.166
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.160 0.002 0.000 0.162
40 0.158 0.006 0.000 0.165
41 0.158 0.006 0.000 0.165
42 0.151 0.001 0.000 0.151
43 0.155 0.001 0.000 0.156
44 0.153 0.001 0.000 0.154
45 0.162 0.001 0.000 0.163
46 0.153 0.001 0.000 0.153
47 0.153 0.001 0.000 0.153
48 0.159 0.004 0.000 0.163
49 0.161 0.004 0.000 0.165
50 0.203 0.007 0.001 0.211
51 0.165 0.004 0.000 0.170
52 0.159 0.002 0.000 0.162
53 0.156 0.002 0.000 0.158
54 0.145 0.005 0.000 0.151
55 0.169 0.002 0.000 0.172
56 0.181 0.003 0.000 0.184
57 0.165 0.002 0.000 0.167
58 0.163 0.002 0.000 0.165
59 0.161 0.002 0.000 0.164
60 0.162 0.002 0.000 0.165
61 0.154 0.006 0.000 0.160
62 0.149 0.005 0.000 0.155
63 0.151 0.001 0.000 0.151
64 0.156 0.001 0.000 0.157
65 0.151 0.001 0.000 0.152
66 0.149 0.001 0.000 0.150
67 0.154 0.001 0.000 0.155
68 0.150 0.001 0.000 0.150
69 0.163 0.004 0.000 0.168
70 0.162 0.004 0.000 0.166
71 0.160 0.004 0.000 0.164
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.24 56.07 3.09 92.40
total amount of memory used by VASP MPI-rank0 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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): 663.369
User time (sec): 589.033
System time (sec): 74.336
Elapsed time (sec): 663.433
Maximum memory used (kb): 1290468.
Average memory used (kb): N/A
Minor page faults: 372220
Major page faults: 0
Voluntary context switches: 12151