iterations/neb0_image04_iter56_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 09:47:04
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.211 0.528 0.319- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.263 0.397 0.271- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.133 0.456 0.221- 38 1.10 39 1.10 37 1.10 8 1.87
4 0.652 0.639 0.493- 53 1.10 52 1.11 13 1.86 12 1.87
5 0.557 0.580 0.505- 55 1.09 56 1.10 57 1.11 12 1.86
6 0.599 0.776 0.492- 58 1.10 60 1.10 59 1.10 13 1.88
7 0.265 0.490 0.277- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.164 0.536 0.238- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.356 0.540 0.353- 42 1.48 43 1.50 18 1.64 25 1.75
10 0.443 0.474 0.349- 44 1.48 45 1.51 27 1.73 25 1.74
11 0.370 0.423 0.478- 46 1.49 47 1.50 26 1.73 25 1.75
12 0.612 0.575 0.449- 22 1.64 21 1.66 5 1.86 4 1.87
13 0.648 0.726 0.448- 24 1.66 23 1.68 4 1.86 6 1.88
14 0.641 0.422 0.443- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.575 0.321 0.371- 66 1.49 65 1.50 30 1.73 28 1.75
16 0.570 0.366 0.567- 68 1.49 67 1.49 29 1.72 28 1.78
17 0.277 0.521 0.178- 33 0.98 7 1.65
18 0.304 0.512 0.348- 9 1.64 7 1.65
19 0.188 0.563 0.144- 40 0.97 8 1.68
20 0.129 0.597 0.267- 41 0.96 8 1.67
21 0.605 0.584 0.340- 54 0.98 12 1.66
22 0.632 0.500 0.470- 12 1.64 14 1.64
23 0.644 0.714 0.337- 61 0.97 13 1.68
24 0.695 0.769 0.463- 62 0.98 13 1.66
25 0.390 0.476 0.395- 10 1.74 11 1.75 9 1.75
26 0.341 0.460 0.564- 49 1.02 48 1.02 11 1.73
27 0.461 0.557 0.347- 51 1.01 50 1.02 10 1.73
28 0.595 0.370 0.460- 14 1.74 15 1.75 16 1.78
29 0.605 0.385 0.654- 69 1.02 70 1.02 16 1.72
30 0.610 0.258 0.334- 72 1.01 71 1.02 15 1.73
31 0.200 0.499 0.377- 1 1.10
32 0.219 0.578 0.342- 1 1.10
33 0.252 0.543 0.148- 17 0.98
34 0.257 0.373 0.337- 2 1.10
35 0.294 0.378 0.244- 2 1.10
36 0.236 0.380 0.226- 2 1.10
37 0.106 0.463 0.171- 3 1.10
38 0.117 0.439 0.283- 3 1.10
39 0.155 0.416 0.197- 3 1.10
40 0.170 0.586 0.101- 19 0.97
41 0.101 0.583 0.292- 20 0.96
42 0.372 0.560 0.264- 9 1.48
43 0.355 0.599 0.416- 9 1.50
44 0.469 0.426 0.403- 10 1.48
45 0.446 0.452 0.253- 10 1.51
46 0.339 0.373 0.438- 11 1.49
47 0.410 0.388 0.517- 11 1.50
48 0.310 0.477 0.552- 26 1.02
49 0.357 0.491 0.607- 26 1.02
50 0.489 0.567 0.311- 27 1.02
51 0.463 0.580 0.407- 27 1.01
52 0.647 0.641 0.566- 4 1.11
53 0.686 0.622 0.481- 4 1.10
54 0.619 0.624 0.315- 21 0.98
55 0.558 0.575 0.577- 5 1.09
56 0.538 0.539 0.476- 5 1.10
57 0.540 0.628 0.488- 5 1.11
58 0.599 0.826 0.463- 6 1.10
59 0.602 0.781 0.565- 6 1.10
60 0.567 0.752 0.478- 6 1.10
61 0.651 0.752 0.299- 23 0.97
62 0.695 0.803 0.510- 24 0.98
63 0.652 0.417 0.346- 14 1.50
64 0.680 0.401 0.497- 14 1.49
65 0.533 0.289 0.404- 15 1.50
66 0.567 0.364 0.292- 15 1.49
67 0.533 0.414 0.574- 16 1.49
68 0.553 0.296 0.578- 16 1.49
69 0.612 0.434 0.668- 29 1.02
70 0.632 0.356 0.667- 29 1.02
71 0.634 0.269 0.289- 30 1.02
72 0.619 0.219 0.373- 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)
0.211136110 0.527634430 0.318673240
0.262759640 0.396885030 0.271270180
0.132719770 0.456423500 0.220744960
0.651919540 0.639440580 0.493236080
0.556990980 0.580326720 0.504754570
0.599384920 0.775619240 0.492252440
0.264845320 0.490053110 0.277166840
0.164328200 0.535864300 0.238216200
0.355780510 0.540135360 0.353445340
0.443342800 0.473993540 0.349325540
0.370439430 0.422501740 0.477583000
0.612302500 0.575212240 0.449121600
0.647572730 0.725800210 0.447876290
0.640690520 0.421911760 0.442736030
0.575257910 0.321209660 0.371371890
0.570124470 0.365754270 0.567097110
0.276850760 0.520590640 0.177684930
0.304410940 0.511997580 0.347814160
0.188491490 0.562539760 0.143697350
0.128865160 0.596684190 0.267120230
0.604821750 0.583835970 0.340345800
0.631885650 0.500310400 0.470453150
0.643951850 0.713809220 0.337477690
0.694601480 0.768502940 0.462972770
0.389877470 0.476356900 0.394579340
0.341312640 0.460057340 0.563594680
0.460844300 0.556607320 0.347397910
0.594767060 0.370246600 0.459507950
0.605279710 0.385103640 0.653565750
0.609836100 0.258037600 0.333576890
0.199518420 0.499431900 0.377312450
0.219279040 0.578422880 0.342392310
0.251939760 0.543342460 0.148236900
0.257360060 0.373456000 0.336777790
0.294438910 0.377501720 0.244439890
0.236031350 0.380183410 0.226113720
0.106284400 0.463071290 0.170694980
0.117059530 0.439275850 0.282945340
0.154742620 0.416136930 0.197333920
0.169838680 0.585547050 0.101114290
0.100626110 0.583364730 0.292240730
0.372388160 0.560450860 0.264300060
0.355021240 0.598789840 0.415551240
0.469408440 0.426128530 0.403376910
0.445502570 0.451901580 0.253359840
0.339139660 0.372893830 0.438242650
0.410223400 0.388470640 0.516907360
0.309634160 0.476516990 0.552163540
0.356882320 0.491108050 0.607281830
0.488806660 0.567082280 0.311281640
0.462837430 0.579783070 0.407237100
0.646864920 0.640615420 0.566224300
0.686452850 0.622436340 0.481464770
0.618616550 0.623933320 0.314832560
0.557596340 0.574713580 0.577291990
0.537781390 0.539061330 0.475760670
0.539953520 0.628026320 0.488181010
0.598567060 0.826014550 0.463209940
0.601608500 0.781256900 0.565113560
0.567127570 0.751794950 0.477729110
0.650834840 0.751527750 0.298877790
0.694840390 0.802545240 0.509547510
0.651810560 0.416837340 0.345616550
0.679619070 0.400820900 0.497488810
0.533303580 0.288982430 0.404127540
0.566924160 0.363775420 0.291562080
0.532562210 0.414391230 0.573993680
0.553496200 0.296135870 0.577940280
0.611692690 0.433817540 0.667834850
0.632476150 0.356214040 0.666978080
0.634300240 0.268653400 0.288595450
0.618894370 0.219443360 0.373473210
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)
0.21113611 0.52763443 0.31867324
0.26275964 0.39688503 0.27127018
0.13271977 0.45642350 0.22074496
0.65191954 0.63944058 0.49323608
0.55699098 0.58032672 0.50475457
0.59938492 0.77561924 0.49225244
0.26484532 0.49005311 0.27716684
0.16432820 0.53586430 0.23821620
0.35578051 0.54013536 0.35344534
0.44334280 0.47399354 0.34932554
0.37043943 0.42250174 0.47758300
0.61230250 0.57521224 0.44912160
0.64757273 0.72580021 0.44787629
0.64069052 0.42191176 0.44273603
0.57525791 0.32120966 0.37137189
0.57012447 0.36575427 0.56709711
0.27685076 0.52059064 0.17768493
0.30441094 0.51199758 0.34781416
0.18849149 0.56253976 0.14369735
0.12886516 0.59668419 0.26712023
0.60482175 0.58383597 0.34034580
0.63188565 0.50031040 0.47045315
0.64395185 0.71380922 0.33747769
0.69460148 0.76850294 0.46297277
0.38987747 0.47635690 0.39457934
0.34131264 0.46005734 0.56359468
0.46084430 0.55660732 0.34739791
0.59476706 0.37024660 0.45950795
0.60527971 0.38510364 0.65356575
0.60983610 0.25803760 0.33357689
0.19951842 0.49943190 0.37731245
0.21927904 0.57842288 0.34239231
0.25193976 0.54334246 0.14823690
0.25736006 0.37345600 0.33677779
0.29443891 0.37750172 0.24443989
0.23603135 0.38018341 0.22611372
0.10628440 0.46307129 0.17069498
0.11705953 0.43927585 0.28294534
0.15474262 0.41613693 0.19733392
0.16983868 0.58554705 0.10111429
0.10062611 0.58336473 0.29224073
0.37238816 0.56045086 0.26430006
0.35502124 0.59878984 0.41555124
0.46940844 0.42612853 0.40337691
0.44550257 0.45190158 0.25335984
0.33913966 0.37289383 0.43824265
0.41022340 0.38847064 0.51690736
0.30963416 0.47651699 0.55216354
0.35688232 0.49110805 0.60728183
0.48880666 0.56708228 0.31128164
0.46283743 0.57978307 0.40723710
0.64686492 0.64061542 0.56622430
0.68645285 0.62243634 0.48146477
0.61861655 0.62393332 0.31483256
0.55759634 0.57471358 0.57729199
0.53778139 0.53906133 0.47576067
0.53995352 0.62802632 0.48818101
0.59856706 0.82601455 0.46320994
0.60160850 0.78125690 0.56511356
0.56712757 0.75179495 0.47772911
0.65083484 0.75152775 0.29887779
0.69484039 0.80254524 0.50954751
0.65181056 0.41683734 0.34561655
0.67961907 0.40082090 0.49748881
0.53330358 0.28898243 0.40412754
0.56692416 0.36377542 0.29156208
0.53256221 0.41439123 0.57399368
0.55349620 0.29613587 0.57794028
0.61169269 0.43381754 0.66783485
0.63247615 0.35621404 0.66697808
0.63430024 0.26865340 0.28859545
0.61889437 0.21944336 0.37347321
position of ions in cartesian coordinates (Angst):
6.33408330 10.55268860 4.78009860
7.88278920 7.93770060 4.06905270
3.98159310 9.12847000 3.31117440
19.55758620 12.78881160 7.39854120
16.70972940 11.60653440 7.57131855
17.98154760 15.51238480 7.38378660
7.94535960 9.80106220 4.15750260
4.92984600 10.71728600 3.57324300
10.67341530 10.80270720 5.30168010
13.30028400 9.47987080 5.23988310
11.11318290 8.45003480 7.16374500
18.36907500 11.50424480 6.73682400
19.42718190 14.51600420 6.71814435
19.22071560 8.43823520 6.64104045
17.25773730 6.42419320 5.57057835
17.10373410 7.31508540 8.50645665
8.30552280 10.41181280 2.66527395
9.13232820 10.23995160 5.21721240
5.65474470 11.25079520 2.15546025
3.86595480 11.93368380 4.00680345
18.14465250 11.67671940 5.10518700
18.95656950 10.00620800 7.05679725
19.31855550 14.27618440 5.06216535
20.83804440 15.37005880 6.94459155
11.69632410 9.52713800 5.91869010
10.23937920 9.20114680 8.45392020
13.82532900 11.13214640 5.21096865
17.84301180 7.40493200 6.89261925
18.15839130 7.70207280 9.80348625
18.29508300 5.16075200 5.00365335
5.98555260 9.98863800 5.65968675
6.57837120 11.56845760 5.13588465
7.55819280 10.86684920 2.22355350
7.72080180 7.46912000 5.05166685
8.83316730 7.55003440 3.66659835
7.08094050 7.60366820 3.39170580
3.18853200 9.26142580 2.56042470
3.51178590 8.78551700 4.24418010
4.64227860 8.32273860 2.96000880
5.09516040 11.71094100 1.51671435
3.01878330 11.66729460 4.38361095
11.17164480 11.20901720 3.96450090
10.65063720 11.97579680 6.23326860
14.08225320 8.52257060 6.05065365
13.36507710 9.03803160 3.80039760
10.17418980 7.45787660 6.57363975
12.30670200 7.76941280 7.75361040
9.28902480 9.53033980 8.28245310
10.70646960 9.82216100 9.10922745
14.66419980 11.34164560 4.66922460
13.88512290 11.59566140 6.10855650
19.40594760 12.81230840 8.49336450
20.59358550 12.44872680 7.22197155
18.55849650 12.47866640 4.72248840
16.72789020 11.49427160 8.65937985
16.13344170 10.78122660 7.13641005
16.19860560 12.56052640 7.32271515
17.95701180 16.52029100 6.94814910
18.04825500 15.62513800 8.47670340
17.01382710 15.03589900 7.16593665
19.52504520 15.03055500 4.48316685
20.84521170 16.05090480 7.64321265
19.55431680 8.33674680 5.18424825
20.38857210 8.01641800 7.46233215
15.99910740 5.77964860 6.06191310
17.00772480 7.27550840 4.37343120
15.97686630 8.28782460 8.60990520
16.60488600 5.92271740 8.66910420
18.35078070 8.67635080 10.01752275
18.97428450 7.12428080 10.00467120
19.02900720 5.37306800 4.32893175
18.56683110 4.38886720 5.60209815
--------------------------------------------------------------------------------------------------------
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 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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 1419 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448877E+04 (-0.4421063E+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 = 14381.64635865
-Hartree energ DENC = -19898.58535749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91739211
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01671524
eigenvalues EBANDS = -1103.96818697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.87687372 eV
energy without entropy = 1448.86015848 energy(sigma->0) = 1448.87130198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1221632E+04 (-0.1145027E+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 = 14381.64635865
-Hartree energ DENC = -19898.58535749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91739211
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03158410
eigenvalues EBANDS = -2325.61496979
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.24495976 eV
energy without entropy = 227.21337566 energy(sigma->0) = 227.23443173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5925908E+03 (-0.5892885E+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 = 14381.64635865
-Hartree energ DENC = -19898.58535749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91739211
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03412006
eigenvalues EBANDS = -2918.20827991
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.34581440 eV
energy without entropy = -365.37993447 energy(sigma->0) = -365.35718776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6810726E+02 (-0.6787288E+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 = 14381.64635865
-Hartree energ DENC = -19898.58535749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91739211
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03751588
eigenvalues EBANDS = -2986.31893718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.45307585 eV
energy without entropy = -433.49059173 energy(sigma->0) = -433.46558114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1527169E+01 (-0.1524358E+01)
number of electron 183.9999995 magnetization
augmentation part 8.2868574 magnetization
Broyden mixing:
rms(total) = 0.42674E+01 rms(broyden)= 0.42649E+01
rms(prec ) = 0.44275E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.64635865
-Hartree energ DENC = -19898.58535749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.91739211
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03810808
eigenvalues EBANDS = -2987.84669885
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.98024532 eV
energy without entropy = -435.01835340 energy(sigma->0) = -434.99294801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4597979E+02 (-0.1489162E+02)
number of electron 183.9999995 magnetization
augmentation part 6.3861080 magnetization
Broyden mixing:
rms(total) = 0.20831E+01 rms(broyden)= 0.20823E+01
rms(prec ) = 0.21213E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
1.1503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.64635865
-Hartree energ DENC = -20327.43049089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.24006280
PAW double counting = 10136.21925263 -9990.73475441
entropy T*S EENTRO = 0.03285369
eigenvalues EBANDS = -2533.21544143
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.00045336 eV
energy without entropy = -389.03330705 energy(sigma->0) = -389.01140459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3476221E+01 (-0.1303625E+01)
number of electron 183.9999995 magnetization
augmentation part 6.0969178 magnetization
Broyden mixing:
rms(total) = 0.10397E+01 rms(broyden)= 0.10395E+01
rms(prec ) = 0.10647E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
1.2894 1.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.64635865
-Hartree energ DENC = -20469.74337417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.43745782
PAW double counting = 15041.68753043 -14896.91826800
entropy T*S EENTRO = 0.01712328
eigenvalues EBANDS = -2394.89276548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.52423188 eV
energy without entropy = -385.54135516 energy(sigma->0) = -385.52993964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1473891E+01 (-0.1844697E+00)
number of electron 183.9999994 magnetization
augmentation part 6.1895493 magnetization
Broyden mixing:
rms(total) = 0.42762E+00 rms(broyden)= 0.42756E+00
rms(prec ) = 0.44712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
2.2689 1.0736 1.0736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.64635865
-Hartree energ DENC = -20543.51794185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.45062670
PAW double counting = 17278.46724536 -17133.91253148
entropy T*S EENTRO = 0.03759432
eigenvalues EBANDS = -2323.46339810
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.05034081 eV
energy without entropy = -384.08793513 energy(sigma->0) = -384.06287225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5358022E+00 (-0.1410295E+00)
number of electron 183.9999995 magnetization
augmentation part 6.1656871 magnetization
Broyden mixing:
rms(total) = 0.10584E+00 rms(broyden)= 0.10570E+00
rms(prec ) = 0.12580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3240
2.3270 1.0602 1.0602 0.8486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.64635865
-Hartree energ DENC = -20626.58443985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.57659234
PAW double counting = 18940.27236840 -18796.01374639
entropy T*S EENTRO = 0.01998805
eigenvalues EBANDS = -2243.67336537
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51453858 eV
energy without entropy = -383.53452663 energy(sigma->0) = -383.52120126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6776722E-01 (-0.1111698E-01)
number of electron 183.9999995 magnetization
augmentation part 6.1534829 magnetization
Broyden mixing:
rms(total) = 0.88115E-01 rms(broyden)= 0.88074E-01
rms(prec ) = 0.10530E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
2.2814 1.2325 0.9285 1.0006 1.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.64635865
-Hartree energ DENC = -20646.02012041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14369528
PAW double counting = 19042.82310470 -18898.54629145
entropy T*S EENTRO = 0.03510318
eigenvalues EBANDS = -2224.77032689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44677135 eV
energy without entropy = -383.48187453 energy(sigma->0) = -383.45847241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3147988E-01 (-0.2188620E-01)
number of electron 183.9999994 magnetization
augmentation part 6.1537241 magnetization
Broyden mixing:
rms(total) = 0.82329E-01 rms(broyden)= 0.82166E-01
rms(prec ) = 0.96338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2147
2.1838 1.6309 1.0839 1.0839 0.6527 0.6527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.64635865
-Hartree energ DENC = -20660.26043415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.35813841
PAW double counting = 19030.63472071 -18886.29443271
entropy T*S EENTRO = 0.03901570
eigenvalues EBANDS = -2210.78036368
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41529147 eV
energy without entropy = -383.45430717 energy(sigma->0) = -383.42829671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2272391E-01 (-0.4364118E-02)
number of electron 183.9999994 magnetization
augmentation part 6.1508890 magnetization
Broyden mixing:
rms(total) = 0.65862E-01 rms(broyden)= 0.65811E-01
rms(prec ) = 0.78928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1849
2.1192 2.1192 1.0859 1.0859 0.6627 0.6627 0.5589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.64635865
-Hartree energ DENC = -20672.45390200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.56652464
PAW double counting = 19023.57511430 -18879.19832874
entropy T*S EENTRO = 0.03979220
eigenvalues EBANDS = -2198.80983220
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39256756 eV
energy without entropy = -383.43235977 energy(sigma->0) = -383.40583163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9871448E-02 (-0.8047761E-02)
number of electron 183.9999995 magnetization
augmentation part 6.1508673 magnetization
Broyden mixing:
rms(total) = 0.42907E-01 rms(broyden)= 0.42694E-01
rms(prec ) = 0.55458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2356
2.4945 2.4945 1.1272 1.1272 0.9588 0.6502 0.6502 0.3825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.64635865
-Hartree energ DENC = -20683.16000744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.74534030
PAW double counting = 19016.52523579 -18872.12444460
entropy T*S EENTRO = 0.04127952
eigenvalues EBANDS = -2188.29816394
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38269612 eV
energy without entropy = -383.42397563 energy(sigma->0) = -383.39645596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7928839E-02 (-0.1233204E-02)
number of electron 183.9999994 magnetization
augmentation part 6.1465537 magnetization
Broyden mixing:
rms(total) = 0.43506E-01 rms(broyden)= 0.43375E-01
rms(prec ) = 0.52296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2345
2.6743 2.6743 1.1362 1.1362 0.8757 0.8757 0.6982 0.6982 0.3418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.64635865
-Hartree energ DENC = -20699.58210601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00975286
PAW double counting = 19010.58458162 -18866.15211903
entropy T*S EENTRO = 0.03976690
eigenvalues EBANDS = -2172.16270786
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37476728 eV
energy without entropy = -383.41453418 energy(sigma->0) = -383.38802291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4936806E-03 (-0.2699337E-02)
number of electron 183.9999995 magnetization
augmentation part 6.1458357 magnetization
Broyden mixing:
rms(total) = 0.14262E-01 rms(broyden)= 0.14128E-01
rms(prec ) = 0.22243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2820
3.3196 2.5324 1.2439 1.2439 1.0405 0.8594 0.8594 0.6929 0.6929 0.3352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.64635865
-Hartree energ DENC = -20710.18520001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.14617111
PAW double counting = 18998.76767145 -18854.32326246
entropy T*S EENTRO = 0.03956945
eigenvalues EBANDS = -2161.70827474
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37526096 eV
energy without entropy = -383.41483041 energy(sigma->0) = -383.38845077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1031325E-01 (-0.5825758E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1446492 magnetization
Broyden mixing:
rms(total) = 0.13966E-01 rms(broyden)= 0.13953E-01
rms(prec ) = 0.18319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3956
4.2205 2.4914 2.0043 1.1605 1.1605 0.8791 0.8791 0.8090 0.7071 0.7071
0.3334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.64635865
-Hartree energ DENC = -20721.97542668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24591659
PAW double counting = 18970.64493680 -18826.18837040
entropy T*S EENTRO = 0.03932458
eigenvalues EBANDS = -2150.04001934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38557421 eV
energy without entropy = -383.42489878 energy(sigma->0) = -383.39868240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1145521E-01 (-0.5352770E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1447080 magnetization
Broyden mixing:
rms(total) = 0.11453E-01 rms(broyden)= 0.11415E-01
rms(prec ) = 0.13520E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4299
4.6739 2.3849 2.3849 1.1583 1.1583 1.0413 1.0413 0.9641 0.6857 0.6857
0.6460 0.3335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.64635865
-Hartree energ DENC = -20731.23729383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30776204
PAW double counting = 18955.47805378 -18811.01801501
entropy T*S EENTRO = 0.03972886
eigenvalues EBANDS = -2140.85532949
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39702941 eV
energy without entropy = -383.43675828 energy(sigma->0) = -383.41027237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8846589E-02 (-0.1945868E-03)
number of electron 183.9999995 magnetization
augmentation part 6.1447007 magnetization
Broyden mixing:
rms(total) = 0.69059E-02 rms(broyden)= 0.68762E-02
rms(prec ) = 0.84421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4380
5.1850 2.4527 2.4527 1.1820 1.1820 1.0338 1.0338 1.0190 0.6961 0.6961
0.8171 0.6110 0.3333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.64635865
-Hartree energ DENC = -20734.44019633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31808493
PAW double counting = 18958.72523982 -18814.26537264
entropy T*S EENTRO = 0.03937879
eigenvalues EBANDS = -2137.67107482
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.40587600 eV
energy without entropy = -383.44525479 energy(sigma->0) = -383.41900227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5238929E-02 (-0.3954284E-04)
number of electron 183.9999995 magnetization
augmentation part 6.1446498 magnetization
Broyden mixing:
rms(total) = 0.36609E-02 rms(broyden)= 0.36560E-02
rms(prec ) = 0.48318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5182
5.8641 2.7996 2.4641 1.3983 1.3983 1.1828 0.9954 0.9954 0.9183 0.9183
0.6866 0.6866 0.6133 0.3334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.64635865
-Hartree energ DENC = -20735.97544015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31813069
PAW double counting = 18962.50636460 -18818.04554191
entropy T*S EENTRO = 0.03948853
eigenvalues EBANDS = -2136.14218094
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41111493 eV
energy without entropy = -383.45060346 energy(sigma->0) = -383.42427777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7076965E-02 (-0.3953459E-04)
number of electron 183.9999995 magnetization
augmentation part 6.1445293 magnetization
Broyden mixing:
rms(total) = 0.32232E-02 rms(broyden)= 0.32202E-02
rms(prec ) = 0.40059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5817
6.6943 3.0274 2.2499 1.9392 1.2503 1.2503 1.1119 1.1119 0.9671 0.9671
0.8462 0.6883 0.6883 0.6005 0.3334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.64635865
-Hartree energ DENC = -20737.46021589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31170076
PAW double counting = 18968.63166241 -18824.17001357
entropy T*S EENTRO = 0.03943205
eigenvalues EBANDS = -2134.65882190
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41819190 eV
energy without entropy = -383.45762394 energy(sigma->0) = -383.43133591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4354791E-02 (-0.2372443E-04)
number of electron 183.9999995 magnetization
augmentation part 6.1445590 magnetization
Broyden mixing:
rms(total) = 0.17220E-02 rms(broyden)= 0.17156E-02
rms(prec ) = 0.21912E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6485
7.1479 3.6388 2.3704 2.3704 1.2803 1.2803 1.0606 1.0606 1.0785 1.0785
0.8494 0.8494 0.6880 0.6880 0.6015 0.3334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.64635865
-Hartree energ DENC = -20738.16989525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30495806
PAW double counting = 18970.24246461 -18825.77985988
entropy T*S EENTRO = 0.03947275
eigenvalues EBANDS = -2133.94775123
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42254669 eV
energy without entropy = -383.46201944 energy(sigma->0) = -383.43570427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3441030E-02 (-0.2346408E-04)
number of electron 183.9999995 magnetization
augmentation part 6.1443517 magnetization
Broyden mixing:
rms(total) = 0.24459E-02 rms(broyden)= 0.24392E-02
rms(prec ) = 0.28098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6493
7.3909 3.9265 2.3332 2.3332 1.4298 1.1746 1.1746 1.2309 0.9374 0.9374
1.0346 1.0346 0.6866 0.6866 0.7886 0.6045 0.3334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.64635865
-Hartree energ DENC = -20738.55460544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30082144
PAW double counting = 18973.50041233 -18829.03843520
entropy T*S EENTRO = 0.03950843
eigenvalues EBANDS = -2133.56175352
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42598772 eV
energy without entropy = -383.46549615 energy(sigma->0) = -383.43915719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.8695717E-03 (-0.3622174E-05)
number of electron 183.9999995 magnetization
augmentation part 6.1442566 magnetization
Broyden mixing:
rms(total) = 0.95533E-03 rms(broyden)= 0.95262E-03
rms(prec ) = 0.11544E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7279
7.9465 4.2956 2.5773 2.5773 1.7349 1.3979 1.1542 1.1542 1.1810 0.9819
0.9819 0.9744 0.9744 0.8599 0.6870 0.6870 0.6032 0.3334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.64635865
-Hartree energ DENC = -20738.65138818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29980186
PAW double counting = 18973.67496600 -18829.21316969
entropy T*S EENTRO = 0.03945877
eigenvalues EBANDS = -2133.46459029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42685729 eV
energy without entropy = -383.46631606 energy(sigma->0) = -383.44001021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.9453288E-03 (-0.5222293E-05)
number of electron 183.9999995 magnetization
augmentation part 6.1443717 magnetization
Broyden mixing:
rms(total) = 0.79338E-03 rms(broyden)= 0.78742E-03
rms(prec ) = 0.90382E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7286
8.1576 4.7729 2.5658 2.5658 1.7297 1.1585 1.1585 1.3771 1.3771 0.9847
0.9847 0.6871 0.6871 0.9619 0.9619 0.8886 0.8886 0.6032 0.3334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.64635865
-Hartree energ DENC = -20738.70707746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29711257
PAW double counting = 18971.92900955 -18827.46681137
entropy T*S EENTRO = 0.03942209
eigenvalues EBANDS = -2133.40752224
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42780262 eV
energy without entropy = -383.46722471 energy(sigma->0) = -383.44094331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2219215E-03 (-0.5553536E-06)
number of electron 183.9999995 magnetization
augmentation part 6.1443523 magnetization
Broyden mixing:
rms(total) = 0.37140E-03 rms(broyden)= 0.37124E-03
rms(prec ) = 0.45068E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7636
8.3990 5.0027 2.7286 2.7286 1.7354 1.7354 1.2040 1.2040 1.2508 1.2508
0.3334 1.0282 1.0282 0.6870 0.6870 0.9358 0.9358 0.9431 0.8519 0.6030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.64635865
-Hartree energ DENC = -20738.74100590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29737398
PAW double counting = 18972.14258558 -18827.68061170
entropy T*S EENTRO = 0.03943006
eigenvalues EBANDS = -2133.37386081
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42802454 eV
energy without entropy = -383.46745460 energy(sigma->0) = -383.44116789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2281976E-03 (-0.6998445E-06)
number of electron 183.9999995 magnetization
augmentation part 6.1443280 magnetization
Broyden mixing:
rms(total) = 0.19399E-03 rms(broyden)= 0.19380E-03
rms(prec ) = 0.24837E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8010
8.5019 5.6321 3.1563 2.4875 2.0614 2.0614 1.1753 1.1753 1.2887 1.2887
1.0132 1.0132 0.6870 0.6870 0.9513 0.9513 1.0097 0.8717 0.8717 0.3334
0.6030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.64635865
-Hartree energ DENC = -20738.76386425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29732683
PAW double counting = 18971.74149826 -18827.27953084
entropy T*S EENTRO = 0.03942684
eigenvalues EBANDS = -2133.35117383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42825274 eV
energy without entropy = -383.46767958 energy(sigma->0) = -383.44139502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1054054E-03 (-0.3906485E-06)
number of electron 183.9999995 magnetization
augmentation part 6.1443145 magnetization
Broyden mixing:
rms(total) = 0.18985E-03 rms(broyden)= 0.18936E-03
rms(prec ) = 0.21880E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8044
8.5410 5.8063 3.3065 2.6813 2.2952 1.9452 1.1853 1.1853 1.1857 1.1857
1.1987 1.1987 0.3334 0.6870 0.6870 0.9406 0.9406 0.9832 0.9832 0.9349
0.8899 0.6030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.64635865
-Hartree energ DENC = -20738.77248871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29738985
PAW double counting = 18971.76921457 -18827.30729828
entropy T*S EENTRO = 0.03942872
eigenvalues EBANDS = -2133.34266853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42835814 eV
energy without entropy = -383.46778686 energy(sigma->0) = -383.44150105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4660521E-04 (-0.1476398E-06)
number of electron 183.9999995 magnetization
augmentation part 6.1443223 magnetization
Broyden mixing:
rms(total) = 0.10206E-03 rms(broyden)= 0.10203E-03
rms(prec ) = 0.12088E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8321
8.6710 6.1657 3.7599 2.6072 2.2357 2.0520 1.3994 1.3994 1.2142 1.2142
1.2583 1.2583 0.3334 0.6870 0.6870 0.9875 0.9875 0.9785 0.9785 0.9416
0.8598 0.8598 0.6030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.64635865
-Hartree energ DENC = -20738.77888887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29721590
PAW double counting = 18971.63055655 -18827.16860375
entropy T*S EENTRO = 0.03942594
eigenvalues EBANDS = -2133.33617476
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42840475 eV
energy without entropy = -383.46783069 energy(sigma->0) = -383.44154673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2484258E-04 (-0.1578102E-06)
number of electron 183.9999995 magnetization
augmentation part 6.1443436 magnetization
Broyden mixing:
rms(total) = 0.17537E-03 rms(broyden)= 0.17502E-03
rms(prec ) = 0.19336E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8061
8.6820 6.2493 3.8289 2.5806 2.3453 2.1470 1.1794 1.1794 1.2461 1.2461
1.3187 1.3187 0.3334 0.6870 0.6870 0.9799 0.9799 1.0614 1.0614 0.9119
0.9119 0.9352 0.8735 0.6030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.64635865
-Hartree energ DENC = -20738.78253550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29708924
PAW double counting = 18971.63832605 -18827.17632111
entropy T*S EENTRO = 0.03942137
eigenvalues EBANDS = -2133.33247389
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42842959 eV
energy without entropy = -383.46785096 energy(sigma->0) = -383.44157005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6399485E-05 (-0.4421811E-07)
number of electron 183.9999995 magnetization
augmentation part 6.1443436 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14381.64635865
-Hartree energ DENC = -20738.78841809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29727463
PAW double counting = 18971.74704162 -18827.28506053
entropy T*S EENTRO = 0.03942255
eigenvalues EBANDS = -2133.32676041
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42843599 eV
energy without entropy = -383.46785854 energy(sigma->0) = -383.44157684
--------------------------------------------------------------------------------------------------------
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 -57.5302 2 -57.3875 3 -57.9526 4 -57.6809 5 -57.5290
6 -58.0461 7 -93.0214 8 -93.4889 9 -92.9770 10 -92.7207
11 -92.7353 12 -93.1593 13 -93.6003 14 -93.1924 15 -92.8143
16 -92.9408 17 -79.3371 18 -79.6949 19 -80.3901 20 -80.1888
21 -79.5691 22 -79.8825 23 -80.4828 24 -80.3046 25 -71.9397
26 -72.1907 27 -72.1099 28 -71.9869 29 -72.4767 30 -72.2640
31 -41.6822 32 -41.5737 33 -43.3900 34 -41.1744 35 -41.1252
36 -41.2384 37 -41.7640 38 -41.8127 39 -41.7285 40 -44.7682
41 -44.6910 42 -39.6678 43 -39.6686 44 -39.7575 45 -39.6306
46 -39.6848 47 -39.7428 48 -42.8521 49 -42.9102 50 -42.7549
51 -42.9010 52 -41.8105 53 -41.7149 54 -43.6092 55 -41.4379
56 -41.3492 57 -41.3498 58 -41.8539 59 -41.8715 60 -41.7977
61 -44.7740 62 -44.6713 63 -39.9229 64 -39.9191 65 -39.7996
66 -39.8197 67 -39.8355 68 -39.9545 69 -43.1865 70 -43.1504
71 -42.9647 72 -43.0435
E-fermi : -5.1583 XC(G=0): -1.0336 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0378 2.00000
2 -24.9670 2.00000
3 -24.4911 2.00000
4 -24.4208 2.00000
5 -24.2230 2.00000
6 -24.0497 2.00000
7 -23.7181 2.00000
8 -23.5246 2.00000
9 -20.6607 2.00000
10 -20.5025 2.00000
11 -20.3958 2.00000
12 -20.2775 2.00000
13 -19.5860 2.00000
14 -19.5039 2.00000
15 -17.3198 2.00000
16 -17.2212 2.00000
17 -16.8393 2.00000
18 -16.6809 2.00000
19 -16.4060 2.00000
20 -16.2428 2.00000
21 -13.7382 2.00000
22 -13.5615 2.00000
23 -13.4023 2.00000
24 -13.1968 2.00000
25 -12.8367 2.00000
26 -12.7703 2.00000
27 -12.5337 2.00000
28 -12.4556 2.00000
29 -12.3034 2.00000
30 -12.0813 2.00000
31 -11.7876 2.00000
32 -11.5781 2.00000
33 -11.5641 2.00000
34 -11.4052 2.00000
35 -11.2589 2.00000
36 -11.1742 2.00000
37 -10.6143 2.00000
38 -10.5016 2.00000
39 -10.2929 2.00000
40 -10.1599 2.00000
41 -10.0255 2.00000
42 -9.9125 2.00000
43 -9.8683 2.00000
44 -9.7755 2.00000
45 -9.6826 2.00000
46 -9.6547 2.00000
47 -9.5297 2.00000
48 -9.5026 2.00000
49 -9.3952 2.00000
50 -9.3654 2.00000
51 -9.2812 2.00000
52 -9.2411 2.00000
53 -9.1129 2.00000
54 -9.0788 2.00000
55 -9.0394 2.00000
56 -8.8874 2.00000
57 -8.8316 2.00000
58 -8.6893 2.00000
59 -8.6576 2.00000
60 -8.6009 2.00000
61 -8.5006 2.00000
62 -8.4282 2.00000
63 -8.2716 2.00000
64 -8.1851 2.00000
65 -8.1266 2.00000
66 -8.0222 2.00000
67 -7.9449 2.00000
68 -7.8780 2.00000
69 -7.8579 2.00000
70 -7.7602 2.00000
71 -7.5781 2.00000
72 -7.4742 2.00000
73 -7.4687 2.00000
74 -7.3249 2.00000
75 -7.2543 2.00000
76 -7.1039 2.00000
77 -7.0596 2.00000
78 -6.9763 2.00000
79 -6.9113 2.00000
80 -6.8054 2.00000
81 -6.8019 2.00000
82 -6.7117 2.00000
83 -6.6891 2.00000
84 -6.5304 2.00000
85 -6.1482 2.00000
86 -6.0758 2.00000
87 -5.9063 2.00000
88 -5.8188 2.00003
89 -5.6149 2.00577
90 -5.3841 2.06769
91 -5.3302 2.00742
92 -5.2981 1.91909
93 -0.8524 -0.00000
94 -0.7328 -0.00000
95 -0.4309 -0.00000
96 -0.3132 -0.00000
97 -0.2050 -0.00000
98 -0.1325 -0.00000
99 -0.0340 -0.00000
100 -0.0051 -0.00000
101 0.1660 0.00000
102 0.2239 0.00000
103 0.2659 0.00000
104 0.3501 0.00000
105 0.3846 0.00000
106 0.3907 0.00000
107 0.5004 0.00000
108 0.5161 0.00000
109 0.5486 0.00000
110 0.6163 0.00000
111 0.6264 0.00000
112 0.6567 0.00000
113 0.6820 0.00000
114 0.7076 0.00000
115 0.7554 0.00000
116 0.7755 0.00000
117 0.8075 0.00000
118 0.8197 0.00000
119 0.8389 0.00000
120 0.8661 0.00000
121 0.8957 0.00000
122 0.9158 0.00000
123 0.9489 0.00000
124 1.0496 0.00000
125 1.0641 0.00000
126 1.0755 0.00000
127 1.0960 0.00000
128 1.1140 0.00000
129 1.1638 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
10.177 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.532 17.994 0.002 0.004 -0.001 -0.006 -0.014 0.005
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 8.435 -0.002
-0.001 -0.001 -0.003 0.001 -4.307 0.005 -0.002 8.428
-0.004 -0.006 8.440 -0.003 0.005 -18.650 0.005 -0.010
-0.010 -0.014 -0.003 8.435 -0.002 0.005 -18.641 0.003
0.004 0.005 0.005 -0.002 8.428 -0.010 0.003 -18.628
total augmentation occupancy for first ion, spin component: 1
7.282 -3.090 0.100 0.204 -0.036 0.015 0.032 -0.006
-3.090 1.339 -0.076 -0.160 0.035 -0.008 -0.018 0.004
0.100 -0.076 1.593 -0.001 -0.005 0.138 -0.003 0.006
0.204 -0.160 -0.001 1.589 0.001 -0.003 0.131 -0.002
-0.036 0.035 -0.005 0.001 1.605 0.006 -0.002 0.125
0.015 -0.008 0.138 -0.003 0.006 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.006 -0.002 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4929.84450 4003.75268 5448.03658 628.50831 -459.69215 1307.87663
Hartree 6918.33034 6126.89209 7693.58290 539.79385 -390.46552 1269.77828
E(xc) -723.92220 -724.22558 -724.05067 0.20631 -0.27399 -0.17004
Local -13837.57595-12119.97981-15111.04573 -1162.80118 829.65662 -2582.02291
n-local -65.53688 -61.95724 -64.32760 -0.16987 -0.06659 -1.14489
augment 10.91361 10.15817 10.00769 -0.30183 1.45076 -0.00543
Kinetic 2746.14927 2742.12777 2723.68466 -4.22141 18.80583 6.92986
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.0345621 -10.4691725 -11.3494254 1.0141921 -0.5850432 1.2415013
in kB -1.6083301 -1.8637190 -2.0204213 0.1805462 -0.1041492 0.2210117
external PRESSURE = -1.8308235 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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-.282E+02 -.578E+02 -.547E+02 0.296E+02 0.648E+02 0.564E+02 -.130E+01 -.693E+01 -.160E+01 0.384E-05 -.631E-04 -.389E-04
-.760E+02 0.569E+02 -.450E+02 0.816E+02 -.609E+02 0.465E+02 -.566E+01 0.408E+01 -.149E+01 -.291E-04 0.978E-05 -.780E-04
-.698E+02 0.122E+02 0.654E+02 0.748E+02 -.108E+02 -.701E+02 -.507E+01 -.146E+01 0.481E+01 -.304E-03 -.280E-04 0.304E-03
-.341E+02 0.845E+02 -.319E+02 0.360E+02 -.902E+02 0.362E+02 -.187E+01 0.558E+01 -.424E+01 -.124E-03 0.388E-03 -.215E-03
-----------------------------------------------------------------------------------------------
0.346E+02 -.557E+02 -.331E+02 -.433E-12 -.426E-13 -.128E-12 -.346E+02 0.557E+02 0.332E+02 0.335E-02 -.402E-02 -.426E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.33408 10.55269 4.78010 0.005545 -0.008174 -0.060726
7.88279 7.93770 4.06905 0.048741 -0.076929 -0.001782
3.98159 9.12847 3.31117 -0.011922 -0.002965 -0.055932
19.55759 12.78881 7.39854 0.040173 0.044571 0.101084
16.70973 11.60653 7.57132 -0.136329 0.350713 -0.304771
17.98155 15.51238 7.38379 0.029683 -0.105510 0.020137
7.94536 9.80106 4.15750 -0.111515 -0.051126 -0.034246
4.92985 10.71729 3.57324 0.017551 0.196582 -0.012355
10.67342 10.80271 5.30168 0.136645 0.147728 0.061110
13.30028 9.47987 5.23988 -0.147939 0.237862 -0.365631
11.11318 8.45003 7.16375 -0.012364 -0.079973 0.244244
18.36907 11.50424 6.73682 -0.179367 0.150611 -0.024737
19.42718 14.51600 6.71814 -0.033953 -0.032566 -0.086979
19.22072 8.43824 6.64104 -0.053009 -0.064161 -0.158354
17.25774 6.42419 5.57058 -0.089560 -0.228443 -0.142875
17.10373 7.31509 8.50646 -0.077272 0.035628 -0.509658
8.30552 10.41181 2.66527 0.026061 0.061710 -0.023373
9.13233 10.23995 5.21721 -0.191033 -0.072284 0.008168
5.65474 11.25080 2.15546 0.071332 -0.143797 0.242314
3.86595 11.93368 4.00680 0.262541 -0.041033 -0.143559
18.14465 11.67672 5.10519 0.082019 0.003213 -0.033829
18.95657 10.00621 7.05680 0.124915 -0.203882 0.052714
19.31856 14.27618 5.06217 0.010397 0.108725 -0.054724
20.83804 15.37006 6.94459 0.047434 0.302241 0.251230
11.69632 9.52714 5.91869 0.107987 0.039366 -0.142035
10.23938 9.20115 8.45392 -0.127178 0.002427 -0.112662
13.82533 11.13215 5.21097 0.174865 -0.255336 -0.185333
17.84301 7.40493 6.89262 0.039696 0.195661 0.507556
18.15839 7.70207 9.80349 0.230377 -0.082236 0.100895
18.29508 5.16075 5.00365 -0.006715 0.193704 -0.148006
5.98555 9.98864 5.65969 -0.015359 -0.030639 0.059812
6.57837 11.56846 5.13588 -0.008428 0.030926 0.003213
7.55819 10.86685 2.22355 0.001073 -0.030297 0.009499
7.72080 7.46912 5.05167 0.002509 0.026810 -0.001837
8.83317 7.55003 3.66660 -0.040392 0.020974 0.021913
7.08094 7.60367 3.39171 0.009203 0.008198 0.012042
3.18853 9.26143 2.56042 -0.027638 -0.013448 -0.017850
3.51179 8.78552 4.24418 -0.031872 -0.023227 0.051404
4.64228 8.32274 2.96001 0.020207 -0.009442 -0.008890
5.09516 11.71094 1.51671 -0.130658 0.109622 -0.148600
3.01878 11.66729 4.38361 -0.213654 -0.052739 0.090037
11.17164 11.20902 3.96450 -0.034989 0.007883 -0.074645
10.65064 11.97580 6.23327 0.003542 -0.078283 -0.049139
14.08225 8.52257 6.05065 0.182404 -0.218884 0.189707
13.36508 9.03803 3.80040 -0.067230 0.020522 0.189818
10.17419 7.45788 6.57364 -0.044037 -0.044867 -0.008147
12.30670 7.76941 7.75361 -0.057168 0.045883 -0.049015
9.28902 9.53034 8.28245 0.075067 -0.055779 0.002418
10.70647 9.82216 9.10923 0.074789 0.015263 0.022705
14.66420 11.34165 4.66922 -0.009570 0.076013 -0.063729
13.88512 11.59566 6.10856 0.057525 0.209209 0.310884
19.40595 12.81231 8.49336 0.104103 0.043972 -0.031083
20.59359 12.44873 7.22197 -0.026899 0.016541 0.008068
18.55850 12.47867 4.72249 -0.030321 -0.005502 0.047225
16.72789 11.49427 8.65938 0.050849 -0.057385 0.137000
16.13344 10.78123 7.13641 -0.301222 -0.062269 0.076224
16.19861 12.56053 7.32272 0.094899 -0.280423 0.082623
17.95701 16.52029 6.94815 0.015391 0.074808 -0.054832
18.04825 15.62514 8.47670 0.009654 -0.000468 0.036908
17.01383 15.03590 7.16594 0.032826 -0.035035 -0.023176
19.52505 15.03056 4.48317 -0.027664 -0.100238 0.089767
20.84521 16.05090 7.64321 0.008063 -0.203005 -0.223418
19.55432 8.33675 5.18425 0.025935 0.002315 0.049628
20.38857 8.01642 7.46233 0.022635 -0.048008 0.025248
15.99911 5.77965 6.06191 0.075110 0.065369 -0.001831
17.00772 7.27551 4.37343 0.012601 0.020734 0.013926
15.97687 8.28782 8.60991 0.007111 -0.001809 0.005412
16.60489 5.92272 8.66910 0.013293 -0.055034 0.040846
18.35078 8.67635 10.01752 0.005946 0.052955 0.041271
18.97428 7.12428 10.00467 -0.075689 0.061241 -0.005602
19.02901 5.37307 4.32893 -0.069101 -0.017376 0.064955
18.56683 4.38887 5.60210 0.029349 -0.107405 0.091358
-----------------------------------------------------------------------------------
total drift: 0.011712 -0.043567 0.013606
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4284359891 eV
energy without entropy= -383.4678585439 energy(sigma->0) = -383.44157684
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.495 0.013 2.180
2 0.672 1.504 0.017 2.193
3 0.672 1.507 0.017 2.196
4 0.672 1.496 0.013 2.181
5 0.673 1.509 0.017 2.199
6 0.671 1.504 0.017 2.193
7 0.667 0.962 0.336 1.965
8 0.672 0.957 0.315 1.944
9 0.678 0.965 0.270 1.914
10 0.681 0.986 0.237 1.904
11 0.679 0.982 0.237 1.898
12 0.667 0.970 0.342 1.979
13 0.672 0.958 0.318 1.947
14 0.673 0.964 0.274 1.911
15 0.678 0.980 0.237 1.896
16 0.680 0.978 0.233 1.891
17 1.243 2.951 0.010 4.204
18 1.236 2.975 0.005 4.216
19 1.242 2.954 0.010 4.206
20 1.245 2.944 0.011 4.200
21 1.243 2.949 0.010 4.202
22 1.234 2.981 0.005 4.220
23 1.242 2.950 0.010 4.201
24 1.246 2.941 0.010 4.196
25 0.974 2.200 0.006 3.180
26 0.964 2.231 0.014 3.209
27 0.972 2.226 0.015 3.212
28 0.974 2.190 0.006 3.170
29 0.963 2.238 0.014 3.215
30 0.963 2.234 0.014 3.211
31 0.160 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 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 0.006 0.000 0.162
41 0.156 0.006 0.000 0.163
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.152
44 0.154 0.001 0.000 0.154
45 0.150 0.001 0.000 0.151
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.164
49 0.161 0.004 0.000 0.166
50 0.160 0.004 0.000 0.164
51 0.163 0.004 0.000 0.168
52 0.159 0.002 0.000 0.161
53 0.158 0.002 0.000 0.160
54 0.148 0.006 0.000 0.155
55 0.163 0.002 0.000 0.165
56 0.162 0.002 0.000 0.164
57 0.160 0.002 0.000 0.162
58 0.162 0.002 0.000 0.164
59 0.162 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.159
62 0.153 0.006 0.000 0.159
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.160 0.004 0.000 0.165
71 0.160 0.004 0.000 0.165
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.12 55.79 3.04 91.94
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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): 692.570
User time (sec): 626.390
System time (sec): 66.179
Elapsed time (sec): 693.582
Maximum memory used (kb): 1290936.
Average memory used (kb): N/A
Minor page faults: 361758
Major page faults: 0
Voluntary context switches: 11622