iterations/neb0_image03_iter9_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 00:07:32
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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.260 0.398 0.265- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.603 0.775 0.499- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.541 0.348- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.578 0.320 0.377- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.573 0.366 0.571- 68 1.49 67 1.49 29 1.73 28 1.75
17 0.274 0.524 0.174- 33 0.98 7 1.65
18 0.302 0.512 0.343- 9 1.65 7 1.65
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.260- 41 0.97 8 1.67
21 0.611 0.582 0.341- 54 0.98 12 1.66
22 0.633 0.499 0.475- 14 1.64 12 1.65
23 0.646 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 48 1.02 49 1.02 11 1.73
27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.466- 14 1.73 16 1.75 15 1.76
29 0.609 0.384 0.659- 70 1.02 69 1.02 16 1.73
30 0.613 0.257 0.339- 71 1.02 72 1.02 15 1.73
31 0.196 0.500 0.372- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.144- 17 0.98
34 0.254 0.375 0.331- 2 1.10
35 0.291 0.379 0.238- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.097 0.586 0.286- 20 0.97
42 0.369 0.560 0.259- 9 1.49
43 0.352 0.599 0.409- 9 1.49
44 0.466 0.424 0.402- 10 1.50
45 0.444 0.459 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.478 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.571 0.309- 27 1.02
51 0.470 0.578 0.415- 27 1.02
52 0.648 0.639 0.572- 4 1.10
53 0.687 0.619 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.556 0.570 0.572- 5 1.10
56 0.534 0.543 0.468- 5 1.10
57 0.542 0.630 0.489- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.571 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.537 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.415 0.578- 16 1.49
68 0.556 0.296 0.583- 16 1.49
69 0.615 0.433 0.674- 29 1.02
70 0.636 0.355 0.672- 29 1.02
71 0.638 0.268 0.295- 30 1.02
72 0.623 0.219 0.381- 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)
0.207665510 0.528243090 0.314032330
0.259631680 0.398101100 0.265194320
0.129436730 0.457017640 0.215284110
0.652515280 0.637566540 0.498643060
0.556049690 0.579901790 0.500111500
0.602593180 0.774698570 0.498525920
0.261591430 0.491259290 0.272285610
0.160997890 0.536715590 0.232980420
0.353114660 0.540512510 0.348372800
0.442154880 0.475909750 0.348838540
0.367443160 0.423344730 0.472676710
0.613068140 0.573789470 0.450753350
0.650194870 0.724253750 0.453812050
0.643290130 0.421129380 0.447103070
0.578456690 0.319586050 0.376673920
0.573229170 0.365586860 0.571321720
0.274166670 0.524291240 0.174428980
0.301631380 0.511507000 0.343106670
0.185519090 0.562543220 0.138753070
0.125671870 0.597856310 0.260014290
0.610651520 0.582049190 0.341031120
0.632788720 0.499045410 0.475050750
0.645942290 0.713447650 0.343275530
0.697750500 0.765609680 0.469473550
0.387837470 0.477557450 0.389918140
0.338301250 0.461111980 0.558101920
0.464032910 0.555601920 0.354935020
0.598025440 0.369012620 0.465544330
0.608607830 0.384414630 0.658792410
0.613424030 0.257075940 0.339392610
0.196081960 0.499621240 0.372479240
0.215540150 0.579064840 0.338174060
0.248687050 0.544479050 0.143630430
0.254489940 0.375073630 0.330996150
0.291351250 0.379022470 0.238461850
0.232874350 0.380968080 0.220525500
0.102928390 0.463227360 0.165227240
0.113899970 0.439273770 0.277484720
0.151853020 0.417210260 0.191676780
0.166995420 0.585642440 0.095599060
0.097268950 0.585508920 0.286037210
0.369453840 0.560425180 0.258509340
0.351940550 0.599266610 0.409302680
0.466263350 0.423626220 0.401593270
0.444357750 0.458626940 0.252279900
0.335966730 0.374187150 0.432428770
0.406908070 0.389076030 0.511976730
0.306689150 0.477638770 0.547176870
0.354292320 0.491559030 0.602099830
0.487073060 0.570630160 0.309369440
0.469901510 0.577879060 0.414728590
0.648391450 0.639128490 0.571727000
0.686578030 0.618853930 0.486187440
0.623047730 0.624391620 0.319240860
0.556104740 0.569995860 0.572162980
0.534135340 0.542883750 0.468222590
0.541535420 0.629821860 0.489010510
0.601808030 0.825116420 0.469099340
0.604618580 0.780221510 0.571481000
0.570503870 0.750548380 0.483324420
0.653888010 0.750892840 0.305305580
0.698114460 0.800634710 0.514049300
0.654874000 0.416087650 0.350382060
0.682539030 0.400763350 0.501967540
0.536668460 0.287763020 0.409579150
0.570263300 0.362600660 0.297132160
0.536134280 0.415000540 0.578024340
0.556150270 0.296166680 0.583486750
0.615110000 0.433008430 0.673622210
0.635569020 0.355302590 0.671838100
0.638055300 0.268104490 0.295163610
0.622987680 0.219268600 0.380615680
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)
0.20766551 0.52824309 0.31403233
0.25963168 0.39810110 0.26519432
0.12943673 0.45701764 0.21528411
0.65251528 0.63756654 0.49864306
0.55604969 0.57990179 0.50011150
0.60259318 0.77469857 0.49852592
0.26159143 0.49125929 0.27228561
0.16099789 0.53671559 0.23298042
0.35311466 0.54051251 0.34837280
0.44215488 0.47590975 0.34883854
0.36744316 0.42334473 0.47267671
0.61306814 0.57378947 0.45075335
0.65019487 0.72425375 0.45381205
0.64329013 0.42112938 0.44710307
0.57845669 0.31958605 0.37667392
0.57322917 0.36558686 0.57132172
0.27416667 0.52429124 0.17442898
0.30163138 0.51150700 0.34310667
0.18551909 0.56254322 0.13875307
0.12567187 0.59785631 0.26001429
0.61065152 0.58204919 0.34103112
0.63278872 0.49904541 0.47505075
0.64594229 0.71344765 0.34327553
0.69775050 0.76560968 0.46947355
0.38783747 0.47755745 0.38991814
0.33830125 0.46111198 0.55810192
0.46403291 0.55560192 0.35493502
0.59802544 0.36901262 0.46554433
0.60860783 0.38441463 0.65879241
0.61342403 0.25707594 0.33939261
0.19608196 0.49962124 0.37247924
0.21554015 0.57906484 0.33817406
0.24868705 0.54447905 0.14363043
0.25448994 0.37507363 0.33099615
0.29135125 0.37902247 0.23846185
0.23287435 0.38096808 0.22052550
0.10292839 0.46322736 0.16522724
0.11389997 0.43927377 0.27748472
0.15185302 0.41721026 0.19167678
0.16699542 0.58564244 0.09559906
0.09726895 0.58550892 0.28603721
0.36945384 0.56042518 0.25850934
0.35194055 0.59926661 0.40930268
0.46626335 0.42362622 0.40159327
0.44435775 0.45862694 0.25227990
0.33596673 0.37418715 0.43242877
0.40690807 0.38907603 0.51197673
0.30668915 0.47763877 0.54717687
0.35429232 0.49155903 0.60209983
0.48707306 0.57063016 0.30936944
0.46990151 0.57787906 0.41472859
0.64839145 0.63912849 0.57172700
0.68657803 0.61885393 0.48618744
0.62304773 0.62439162 0.31924086
0.55610474 0.56999586 0.57216298
0.53413534 0.54288375 0.46822259
0.54153542 0.62982186 0.48901051
0.60180803 0.82511642 0.46909934
0.60461858 0.78022151 0.57148100
0.57050387 0.75054838 0.48332442
0.65388801 0.75089284 0.30530558
0.69811446 0.80063471 0.51404930
0.65487400 0.41608765 0.35038206
0.68253903 0.40076335 0.50196754
0.53666846 0.28776302 0.40957915
0.57026330 0.36260066 0.29713216
0.53613428 0.41500054 0.57802434
0.55615027 0.29616668 0.58348675
0.61511000 0.43300843 0.67362221
0.63556902 0.35530259 0.67183810
0.63805530 0.26810449 0.29516361
0.62298768 0.21926860 0.38061568
position of ions in cartesian coordinates (Angst):
6.22996530 10.56486180 4.71048495
7.78895040 7.96202200 3.97791480
3.88310190 9.14035280 3.22926165
19.57545840 12.75133080 7.47964590
16.68149070 11.59803580 7.50167250
18.07779540 15.49397140 7.47788880
7.84774290 9.82518580 4.08428415
4.82993670 10.73431180 3.49470630
10.59343980 10.81025020 5.22559200
13.26464640 9.51819500 5.23257810
11.02329480 8.46689460 7.09015065
18.39204420 11.47578940 6.76130025
19.50584610 14.48507500 6.80718075
19.29870390 8.42258760 6.70654605
17.35370070 6.39172100 5.65010880
17.19687510 7.31173720 8.56982580
8.22500010 10.48582480 2.61643470
9.04894140 10.23014000 5.14660005
5.56557270 11.25086440 2.08129605
3.77015610 11.95712620 3.90021435
18.31954560 11.64098380 5.11546680
18.98366160 9.98090820 7.12576125
19.37826870 14.26895300 5.14913295
20.93251500 15.31219360 7.04210325
11.63512410 9.55114900 5.84877210
10.14903750 9.22223960 8.37152880
13.92098730 11.11203840 5.32402530
17.94076320 7.38025240 6.98316495
18.25823490 7.68829260 9.88188615
18.40272090 5.14151880 5.09088915
5.88245880 9.99242480 5.58718860
6.46620450 11.58129680 5.07261090
7.46061150 10.88958100 2.15445645
7.63469820 7.50147260 4.96494225
8.74053750 7.58044940 3.57692775
6.98623050 7.61936160 3.30788250
3.08785170 9.26454720 2.47840860
3.41699910 8.78547540 4.16227080
4.55559060 8.34420520 2.87515170
5.00986260 11.71284880 1.43398590
2.91806850 11.71017840 4.29055815
11.08361520 11.20850360 3.87764010
10.55821650 11.98533220 6.13954020
13.98790050 8.47252440 6.02389905
13.33073250 9.17253880 3.78419850
10.07900190 7.48374300 6.48643155
12.20724210 7.78152060 7.67965095
9.20067450 9.55277540 8.20765305
10.62876960 9.83118060 9.03149745
14.61219180 11.41260320 4.64054160
14.09704530 11.55758120 6.22092885
19.45174350 12.78256980 8.57590500
20.59734090 12.37707860 7.29281160
18.69143190 12.48783240 4.78861290
16.68314220 11.39991720 8.58244470
16.02406020 10.85767500 7.02333885
16.24606260 12.59643720 7.33515765
18.05424090 16.50232840 7.03649010
18.13855740 15.60443020 8.57221500
17.11511610 15.01096760 7.24986630
19.61664030 15.01785680 4.57958370
20.94343380 16.01269420 7.71073950
19.64622000 8.32175300 5.25573090
20.47617090 8.01526700 7.52951310
16.10005380 5.75526040 6.14368725
17.10789900 7.25201320 4.45698240
16.08402840 8.30001080 8.67036510
16.68450810 5.92333360 8.75230125
18.45330000 8.66016860 10.10433315
19.06707060 7.10605180 10.07757150
19.14165900 5.36208980 4.42745415
18.68963040 4.38537200 5.70923520
--------------------------------------------------------------------------------------------------------
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 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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 2386
Maximum index for augmentation-charges 1421 (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) : 0.1448968E+04 (-0.4419612E+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 = 14194.91104283
-Hartree energ DENC = -19712.92321342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86080020
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00237468
eigenvalues EBANDS = -1102.73280669
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.96814979 eV
energy without entropy = 1448.96577511 energy(sigma->0) = 1448.96735823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224207E+04 (-0.1148355E+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 = 14194.91104283
-Hartree energ DENC = -19712.92321342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86080020
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03729645
eigenvalues EBANDS = -2326.97438264
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.76149561 eV
energy without entropy = 224.72419916 energy(sigma->0) = 224.74906346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872573E+03 (-0.5836709E+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 = 14194.91104283
-Hartree energ DENC = -19712.92321342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86080020
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02716119
eigenvalues EBANDS = -2914.22149808
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.49575509 eV
energy without entropy = -362.52291628 energy(sigma->0) = -362.50480882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7090978E+02 (-0.7068046E+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 = 14194.91104283
-Hartree energ DENC = -19712.92321342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86080020
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03938386
eigenvalues EBANDS = -2985.14350276
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.40553710 eV
energy without entropy = -433.44492096 energy(sigma->0) = -433.41866506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1590402E+01 (-0.1587685E+01)
number of electron 184.0000000 magnetization
augmentation part 8.2863318 magnetization
Broyden mixing:
rms(total) = 0.42614E+01 rms(broyden)= 0.42589E+01
rms(prec ) = 0.44214E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.91104283
-Hartree energ DENC = -19712.92321342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.86080020
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03961791
eigenvalues EBANDS = -2986.73413832
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.99593861 eV
energy without entropy = -435.03555653 energy(sigma->0) = -435.00914458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4593926E+02 (-0.1479747E+02)
number of electron 184.0000004 magnetization
augmentation part 6.3918772 magnetization
Broyden mixing:
rms(total) = 0.20795E+01 rms(broyden)= 0.20787E+01
rms(prec ) = 0.21178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.91104283
-Hartree energ DENC = -20141.58638773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.16368672
PAW double counting = 10122.88498212 -9977.39393548
entropy T*S EENTRO = 0.05143585
eigenvalues EBANDS = -2532.32921326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.05668336 eV
energy without entropy = -389.10811921 energy(sigma->0) = -389.07382864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3462667E+01 (-0.1317763E+01)
number of electron 184.0000003 magnetization
augmentation part 6.1016522 magnetization
Broyden mixing:
rms(total) = 0.10397E+01 rms(broyden)= 0.10395E+01
rms(prec ) = 0.10648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
1.2888 1.2888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.91104283
-Hartree energ DENC = -20284.37623682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.36505835
PAW double counting = 15016.49272058 -14871.72342066
entropy T*S EENTRO = 0.03786704
eigenvalues EBANDS = -2393.54275306
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59401614 eV
energy without entropy = -385.63188317 energy(sigma->0) = -385.60663848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1466220E+01 (-0.1862465E+00)
number of electron 184.0000002 magnetization
augmentation part 6.1937641 magnetization
Broyden mixing:
rms(total) = 0.43466E+00 rms(broyden)= 0.43458E+00
rms(prec ) = 0.45508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4520
2.2231 1.0665 1.0665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.91104283
-Hartree energ DENC = -20357.60734288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.36820936
PAW double counting = 17244.72109705 -17100.16491609
entropy T*S EENTRO = 0.05199739
eigenvalues EBANDS = -2322.64958894
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12779569 eV
energy without entropy = -384.17979308 energy(sigma->0) = -384.14512815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5339938E+00 (-0.1069398E+00)
number of electron 184.0000002 magnetization
augmentation part 6.1726283 magnetization
Broyden mixing:
rms(total) = 0.12139E+00 rms(broyden)= 0.12123E+00
rms(prec ) = 0.14043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3132
2.3194 1.0573 1.0573 0.8189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.91104283
-Hartree energ DENC = -20437.97614326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.35215386
PAW double counting = 18851.37776615 -18707.11028073
entropy T*S EENTRO = 0.02674597
eigenvalues EBANDS = -2245.41679229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59380187 eV
energy without entropy = -383.62054783 energy(sigma->0) = -383.60271719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7022734E-01 (-0.2377898E-01)
number of electron 184.0000002 magnetization
augmentation part 6.1589441 magnetization
Broyden mixing:
rms(total) = 0.98092E-01 rms(broyden)= 0.97953E-01
rms(prec ) = 0.11428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1811
2.3042 1.1375 0.9441 0.7599 0.7599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.91104283
-Hartree energ DENC = -20459.51133371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.04940189
PAW double counting = 19008.26635174 -18863.99170738
entropy T*S EENTRO = 0.03229138
eigenvalues EBANDS = -2224.52132687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52357453 eV
energy without entropy = -383.55586591 energy(sigma->0) = -383.53433832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2196620E-01 (-0.1709707E-01)
number of electron 184.0000002 magnetization
augmentation part 6.1549831 magnetization
Broyden mixing:
rms(total) = 0.83682E-01 rms(broyden)= 0.83497E-01
rms(prec ) = 0.10012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1766
2.2401 1.4087 1.0745 1.0745 0.8854 0.3762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.91104283
-Hartree energ DENC = -20467.52685215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18704641
PAW double counting = 19003.81012902 -18859.50313109
entropy T*S EENTRO = 0.03994504
eigenvalues EBANDS = -2216.66149398
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50160833 eV
energy without entropy = -383.54155336 energy(sigma->0) = -383.51492334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3226504E-01 (-0.7118882E-02)
number of electron 184.0000002 magnetization
augmentation part 6.1573290 magnetization
Broyden mixing:
rms(total) = 0.64945E-01 rms(broyden)= 0.64783E-01
rms(prec ) = 0.78453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1445
2.0474 2.0474 1.0935 1.0935 0.6883 0.6883 0.3526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.91104283
-Hartree energ DENC = -20481.95736484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.41217900
PAW double counting = 18982.90511534 -18838.54012589
entropy T*S EENTRO = 0.04541747
eigenvalues EBANDS = -2202.48731280
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46934328 eV
energy without entropy = -383.51476076 energy(sigma->0) = -383.48448244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1425182E-01 (-0.4565132E-02)
number of electron 184.0000002 magnetization
augmentation part 6.1569193 magnetization
Broyden mixing:
rms(total) = 0.41708E-01 rms(broyden)= 0.41541E-01
rms(prec ) = 0.55738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1638
2.3528 2.3528 1.0992 1.0992 0.7885 0.7885 0.4145 0.4145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.91104283
-Hartree energ DENC = -20494.31848335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.61990748
PAW double counting = 18971.15436048 -18826.75608845
entropy T*S EENTRO = 0.05104913
eigenvalues EBANDS = -2190.35858519
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45509147 eV
energy without entropy = -383.50614060 energy(sigma->0) = -383.47210784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.8098800E-02 (-0.1218500E-02)
number of electron 184.0000002 magnetization
augmentation part 6.1524055 magnetization
Broyden mixing:
rms(total) = 0.60005E-01 rms(broyden)= 0.59846E-01
rms(prec ) = 0.69731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1793
2.4518 2.4518 1.1360 1.1360 0.9593 0.9593 0.8475 0.3560 0.3160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.91104283
-Hartree energ DENC = -20507.54428771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.85281410
PAW double counting = 18968.62984874 -18824.20883846
entropy T*S EENTRO = 0.05149035
eigenvalues EBANDS = -2177.38076812
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44699267 eV
energy without entropy = -383.49848302 energy(sigma->0) = -383.46415612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1003367E-02 (-0.6042364E-02)
number of electron 184.0000002 magnetization
augmentation part 6.1507146 magnetization
Broyden mixing:
rms(total) = 0.35173E-01 rms(broyden)= 0.34964E-01
rms(prec ) = 0.42002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1637
2.5800 2.5800 1.1747 1.1747 1.0576 1.0576 0.6758 0.6758 0.3698 0.2910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.91104283
-Hartree energ DENC = -20517.77442457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98343150
PAW double counting = 18952.73739559 -18808.30393540
entropy T*S EENTRO = 0.04962868
eigenvalues EBANDS = -2167.29083352
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44598930 eV
energy without entropy = -383.49561798 energy(sigma->0) = -383.46253219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3688341E-02 (-0.8972684E-03)
number of electron 184.0000002 magnetization
augmentation part 6.1496920 magnetization
Broyden mixing:
rms(total) = 0.38429E-01 rms(broyden)= 0.38350E-01
rms(prec ) = 0.45885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1572
2.8451 2.6784 1.1837 1.1837 1.0326 1.0326 0.8479 0.6255 0.6255 0.3688
0.3059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.91104283
-Hartree energ DENC = -20523.76560630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05723457
PAW double counting = 18945.66477184 -18801.22261330
entropy T*S EENTRO = 0.05235087
eigenvalues EBANDS = -2161.38856374
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44967764 eV
energy without entropy = -383.50202851 energy(sigma->0) = -383.46712793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3612413E-02 (-0.5026588E-03)
number of electron 184.0000002 magnetization
augmentation part 6.1494130 magnetization
Broyden mixing:
rms(total) = 0.20062E-01 rms(broyden)= 0.19889E-01
rms(prec ) = 0.24862E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2133
3.4987 2.4623 1.3238 1.3238 1.2325 1.0864 1.0864 0.7174 0.7174 0.4390
0.3578 0.3144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.91104283
-Hartree energ DENC = -20531.61597208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13464356
PAW double counting = 18933.02624277 -18788.57296720
entropy T*S EENTRO = 0.04871644
eigenvalues EBANDS = -2153.62670197
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45329006 eV
energy without entropy = -383.50200650 energy(sigma->0) = -383.46952887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8854111E-02 (-0.4623061E-03)
number of electron 184.0000002 magnetization
augmentation part 6.1491143 magnetization
Broyden mixing:
rms(total) = 0.24260E-01 rms(broyden)= 0.24215E-01
rms(prec ) = 0.27952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2179
3.8838 2.4846 1.2491 1.2491 1.1871 1.1871 1.0012 0.9035 0.9035 0.6527
0.4587 0.3623 0.3100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.91104283
-Hartree energ DENC = -20538.78098913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19915727
PAW double counting = 18926.30272388 -18781.84415586
entropy T*S EENTRO = 0.04954882
eigenvalues EBANDS = -2146.54117757
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46214417 eV
energy without entropy = -383.51169299 energy(sigma->0) = -383.47866044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6514236E-02 (-0.3708854E-03)
number of electron 184.0000002 magnetization
augmentation part 6.1493558 magnetization
Broyden mixing:
rms(total) = 0.80791E-02 rms(broyden)= 0.80140E-02
rms(prec ) = 0.10440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2589
4.1983 2.4745 1.3081 1.3081 1.3401 1.1877 1.1877 0.9681 0.9681 0.8207
0.7510 0.4413 0.3606 0.3107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.91104283
-Hartree energ DENC = -20543.10280927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21804561
PAW double counting = 18918.87043968 -18774.40868295
entropy T*S EENTRO = 0.04929908
eigenvalues EBANDS = -2142.24769897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46865840 eV
energy without entropy = -383.51795748 energy(sigma->0) = -383.48509143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8803845E-02 (-0.1596403E-03)
number of electron 184.0000002 magnetization
augmentation part 6.1485339 magnetization
Broyden mixing:
rms(total) = 0.87956E-02 rms(broyden)= 0.87685E-02
rms(prec ) = 0.10181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4024
5.6743 2.5529 2.5529 1.2910 1.2910 1.2269 0.9340 0.9340 0.9910 0.9910
0.7412 0.7412 0.4425 0.3608 0.3107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.91104283
-Hartree energ DENC = -20546.67273665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23444251
PAW double counting = 18920.07331674 -18775.61220543
entropy T*S EENTRO = 0.04952814
eigenvalues EBANDS = -2138.70255599
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47746225 eV
energy without entropy = -383.52699038 energy(sigma->0) = -383.49397163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8005280E-02 (-0.6076506E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1483460 magnetization
Broyden mixing:
rms(total) = 0.51977E-02 rms(broyden)= 0.51885E-02
rms(prec ) = 0.59605E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4368
6.2674 2.9338 2.4643 1.3364 1.3364 0.9984 0.9984 1.1175 1.1175 0.9322
0.8408 0.8408 0.6880 0.4450 0.3609 0.3107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.91104283
-Hartree energ DENC = -20550.22495445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24234657
PAW double counting = 18921.20278747 -18776.74063845
entropy T*S EENTRO = 0.04972344
eigenvalues EBANDS = -2135.16748054
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48546753 eV
energy without entropy = -383.53519097 energy(sigma->0) = -383.50204201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3575015E-02 (-0.3077891E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1487179 magnetization
Broyden mixing:
rms(total) = 0.31983E-02 rms(broyden)= 0.31897E-02
rms(prec ) = 0.37107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4172
6.5012 2.9771 2.4721 1.3686 1.3686 1.0048 1.0048 1.1671 1.0811 1.0811
0.8150 0.8150 0.6609 0.6609 0.4430 0.3608 0.3107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.91104283
-Hartree energ DENC = -20551.01842980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23927400
PAW double counting = 18921.84053090 -18777.37815420
entropy T*S EENTRO = 0.04969743
eigenvalues EBANDS = -2134.37470930
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48904254 eV
energy without entropy = -383.53873997 energy(sigma->0) = -383.50560835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2882453E-02 (-0.1051561E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1487276 magnetization
Broyden mixing:
rms(total) = 0.23080E-02 rms(broyden)= 0.23068E-02
rms(prec ) = 0.27631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5081
7.1438 3.3498 2.2178 2.2178 1.5402 1.2517 1.1367 1.1367 0.9675 0.9675
0.8831 0.8831 0.9000 0.7174 0.7174 0.4440 0.3608 0.3107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.91104283
-Hartree energ DENC = -20551.35252623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23511546
PAW double counting = 18924.51410041 -18780.05184481
entropy T*S EENTRO = 0.04968812
eigenvalues EBANDS = -2134.03920639
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49192500 eV
energy without entropy = -383.54161312 energy(sigma->0) = -383.50848770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.3126330E-02 (-0.1869528E-04)
number of electron 184.0000002 magnetization
augmentation part 6.1486451 magnetization
Broyden mixing:
rms(total) = 0.18470E-02 rms(broyden)= 0.18388E-02
rms(prec ) = 0.20653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5649
7.6719 3.7774 2.4956 2.4956 1.4152 1.4152 1.1251 1.1251 0.9888 0.9888
0.9442 0.9442 0.8592 0.8592 0.7561 0.7561 0.4441 0.3608 0.3107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.91104283
-Hartree energ DENC = -20551.77096838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22913816
PAW double counting = 18926.66038813 -18782.19803937
entropy T*S EENTRO = 0.04951880
eigenvalues EBANDS = -2133.61783709
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49505133 eV
energy without entropy = -383.54457012 energy(sigma->0) = -383.51155759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1069735E-02 (-0.4581000E-05)
number of electron 184.0000002 magnetization
augmentation part 6.1485662 magnetization
Broyden mixing:
rms(total) = 0.10645E-02 rms(broyden)= 0.10629E-02
rms(prec ) = 0.12336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5756
7.8658 4.1878 2.5622 2.5622 1.3525 1.2005 1.2005 0.9471 0.9471 1.1618
1.1618 1.0012 1.0012 0.9049 0.9049 0.7172 0.7172 0.3107 0.3608 0.4441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.91104283
-Hartree energ DENC = -20551.90113425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22778209
PAW double counting = 18926.85503476 -18782.39275900
entropy T*S EENTRO = 0.04961268
eigenvalues EBANDS = -2133.48740577
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49612106 eV
energy without entropy = -383.54573374 energy(sigma->0) = -383.51265862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4902456E-03 (-0.1458637E-05)
number of electron 184.0000002 magnetization
augmentation part 6.1485050 magnetization
Broyden mixing:
rms(total) = 0.86658E-03 rms(broyden)= 0.86638E-03
rms(prec ) = 0.98010E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6127
8.0800 4.6151 2.5747 2.5747 1.6409 1.6409 1.2019 1.2019 0.9639 0.9639
1.0214 1.0214 0.9838 0.9838 0.8899 0.8899 0.7520 0.7520 0.3107 0.3608
0.4441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.91104283
-Hartree energ DENC = -20551.95111891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22749270
PAW double counting = 18926.67310550 -18782.21099967
entropy T*S EENTRO = 0.04957688
eigenvalues EBANDS = -2133.43741624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49661131 eV
energy without entropy = -383.54618818 energy(sigma->0) = -383.51313693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.3277259E-03 (-0.1231272E-05)
number of electron 184.0000002 magnetization
augmentation part 6.1485007 magnetization
Broyden mixing:
rms(total) = 0.27704E-03 rms(broyden)= 0.27306E-03
rms(prec ) = 0.35099E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6541
8.3091 5.0683 2.5744 2.5744 2.0136 2.0136 1.2774 1.2774 0.9608 0.9608
1.1314 1.0402 1.0402 0.9348 0.9348 0.8307 0.8307 0.7513 0.7513 0.3107
0.3608 0.4441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.91104283
-Hartree energ DENC = -20551.96453422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22675308
PAW double counting = 18926.30375853 -18781.84161161
entropy T*S EENTRO = 0.04958871
eigenvalues EBANDS = -2133.42364195
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49693903 eV
energy without entropy = -383.54652774 energy(sigma->0) = -383.51346860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1981816E-03 (-0.9725627E-06)
number of electron 184.0000002 magnetization
augmentation part 6.1485478 magnetization
Broyden mixing:
rms(total) = 0.76244E-03 rms(broyden)= 0.76058E-03
rms(prec ) = 0.83181E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6424
8.4144 5.2181 2.6717 2.6717 1.9212 1.9212 1.3505 1.3505 1.1652 0.9726
0.9726 0.9893 0.9893 1.0625 1.0625 0.8538 0.8538 0.7456 0.7369 0.7369
0.3107 0.3608 0.4441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.91104283
-Hartree energ DENC = -20551.97315182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22619904
PAW double counting = 18925.92145795 -18781.45920520
entropy T*S EENTRO = 0.04959962
eigenvalues EBANDS = -2133.41478523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49713721 eV
energy without entropy = -383.54673683 energy(sigma->0) = -383.51367042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5400420E-04 (-0.1626402E-06)
number of electron 184.0000002 magnetization
augmentation part 6.1485523 magnetization
Broyden mixing:
rms(total) = 0.44906E-03 rms(broyden)= 0.44877E-03
rms(prec ) = 0.50057E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6763
8.5210 5.5108 2.7472 2.7472 2.1018 2.1018 1.4207 1.4207 1.2657 1.2657
0.9497 0.9497 1.0692 1.0692 0.9265 0.9265 0.9313 0.8521 0.8521 0.7440
0.7440 0.3107 0.3608 0.4441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.91104283
-Hartree energ DENC = -20551.98057202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22619585
PAW double counting = 18925.87168990 -18781.40945174
entropy T*S EENTRO = 0.04958452
eigenvalues EBANDS = -2133.40738616
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49719122 eV
energy without entropy = -383.54677574 energy(sigma->0) = -383.51371939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7079003E-04 (-0.3547504E-06)
number of electron 184.0000002 magnetization
augmentation part 6.1485316 magnetization
Broyden mixing:
rms(total) = 0.14987E-03 rms(broyden)= 0.14676E-03
rms(prec ) = 0.16536E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6839
8.5788 6.0035 3.2092 2.4651 2.4651 1.6121 1.6121 1.3972 1.3972 1.0978
1.0978 0.9489 0.9489 1.1568 1.1568 0.9224 0.9224 0.8794 0.8159 0.8159
0.7398 0.7398 0.3107 0.3608 0.4441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.91104283
-Hartree energ DENC = -20551.99598150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22643552
PAW double counting = 18925.87794211 -18781.41577780
entropy T*S EENTRO = 0.04959276
eigenvalues EBANDS = -2133.39222152
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49726201 eV
energy without entropy = -383.54685477 energy(sigma->0) = -383.51379293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1763190E-04 (-0.8162634E-07)
number of electron 184.0000002 magnetization
augmentation part 6.1485221 magnetization
Broyden mixing:
rms(total) = 0.12509E-03 rms(broyden)= 0.12496E-03
rms(prec ) = 0.13861E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6916
8.6548 6.0833 3.2728 2.3649 2.3649 2.2175 1.3671 1.3671 1.5783 1.2385
1.2385 1.2306 1.0754 1.0754 0.9459 0.9459 0.9380 0.9380 0.8256 0.8256
0.8251 0.7465 0.7465 0.3107 0.3608 0.4441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.91104283
-Hartree energ DENC = -20551.99972057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22644692
PAW double counting = 18925.87451332 -18781.41235333
entropy T*S EENTRO = 0.04959500
eigenvalues EBANDS = -2133.38850941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49727964 eV
energy without entropy = -383.54687463 energy(sigma->0) = -383.51381130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1757127E-04 (-0.5284023E-07)
number of electron 184.0000002 magnetization
augmentation part 6.1485267 magnetization
Broyden mixing:
rms(total) = 0.13051E-03 rms(broyden)= 0.13040E-03
rms(prec ) = 0.14500E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7491
8.7938 6.6505 4.1700 2.7136 2.4732 1.9956 1.9956 1.3307 1.3307 1.2562
1.2562 1.2448 0.9505 0.9505 1.0769 1.0769 0.9747 0.9747 0.3107 0.3608
0.4441 0.8503 0.8503 0.8520 0.8520 0.7450 0.7450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.91104283
-Hartree energ DENC = -20552.00584734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22644294
PAW double counting = 18925.90949309 -18781.44733329
entropy T*S EENTRO = 0.04959308
eigenvalues EBANDS = -2133.38239413
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49729721 eV
energy without entropy = -383.54689030 energy(sigma->0) = -383.51382824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1251717E-04 (-0.4552316E-07)
number of electron 184.0000002 magnetization
augmentation part 6.1485271 magnetization
Broyden mixing:
rms(total) = 0.44605E-04 rms(broyden)= 0.44321E-04
rms(prec ) = 0.49617E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7265
8.8415 6.6702 4.3526 2.6210 2.4706 2.0893 2.0893 1.3439 1.3439 1.3915
1.2040 1.2040 0.9527 0.9527 0.9894 0.9894 1.0588 1.0588 0.3107 0.3608
0.4441 0.8533 0.8533 0.8098 0.8098 0.7432 0.7432 0.7900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.91104283
-Hartree energ DENC = -20552.01078662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22645169
PAW double counting = 18925.88064835 -18781.41848230
entropy T*S EENTRO = 0.04959164
eigenvalues EBANDS = -2133.37748091
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49730973 eV
energy without entropy = -383.54690137 energy(sigma->0) = -383.51384028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1915434E-05 (-0.1248011E-07)
number of electron 184.0000002 magnetization
augmentation part 6.1485271 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.91104283
-Hartree energ DENC = -20552.01101650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22644793
PAW double counting = 18925.85405517 -18781.39187737
entropy T*S EENTRO = 0.04959320
eigenvalues EBANDS = -2133.37726251
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49731164 eV
energy without entropy = -383.54690485 energy(sigma->0) = -383.51384271
--------------------------------------------------------------------------------------------------------
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 -57.5839 2 -57.4196 3 -57.9689 4 -57.6518 5 -57.5677
6 -58.0284 7 -93.0644 8 -93.5232 9 -93.0513 10 -92.7831
11 -92.7734 12 -93.1806 13 -93.5813 14 -93.1315 15 -92.8337
16 -92.7951 17 -79.3641 18 -79.7081 19 -80.4364 20 -80.2443
21 -79.5136 22 -79.8053 23 -80.5008 24 -80.3088 25 -71.9778
26 -72.2231 27 -72.2476 28 -71.9407 29 -72.1560 30 -72.3250
31 -41.7051 32 -41.6085 33 -43.4104 34 -41.2186 35 -41.1714
36 -41.2810 37 -41.7669 38 -41.7997 39 -41.7339 40 -44.7595
41 -44.6864 42 -39.7585 43 -39.7504 44 -39.6949 45 -39.7792
46 -39.7219 47 -39.8001 48 -42.9173 49 -42.9301 50 -42.9138
51 -42.9725 52 -41.7709 53 -41.6863 54 -43.5417 55 -41.3967
56 -41.3333 57 -41.4707 58 -41.8214 59 -41.8510 60 -41.7964
61 -44.8204 62 -44.7576 63 -39.9196 64 -39.8196 65 -39.8594
66 -39.8295 67 -39.7448 68 -39.8085 69 -42.9127 70 -42.9237
71 -43.0369 72 -43.0489
E-fermi : -5.1848 XC(G=0): -1.0337 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0672 2.00000
2 -25.0108 2.00000
3 -24.5260 2.00000
4 -24.4510 2.00000
5 -24.1558 2.00000
6 -24.0579 2.00000
7 -23.6469 2.00000
8 -23.5255 2.00000
9 -20.5193 2.00000
10 -20.5164 2.00000
11 -20.3236 2.00000
12 -20.3230 2.00000
13 -19.5581 2.00000
14 -19.5415 2.00000
15 -17.3006 2.00000
16 -17.2291 2.00000
17 -16.8123 2.00000
18 -16.7008 2.00000
19 -16.4086 2.00000
20 -16.2759 2.00000
21 -13.7155 2.00000
22 -13.5943 2.00000
23 -13.3728 2.00000
24 -13.2319 2.00000
25 -12.8137 2.00000
26 -12.7653 2.00000
27 -12.5708 2.00000
28 -12.5136 2.00000
29 -12.2691 2.00000
30 -12.1394 2.00000
31 -11.7021 2.00000
32 -11.6262 2.00000
33 -11.4429 2.00000
34 -11.3457 2.00000
35 -11.3144 2.00000
36 -11.2965 2.00000
37 -10.5600 2.00000
38 -10.5190 2.00000
39 -10.2489 2.00000
40 -10.1764 2.00000
41 -10.0137 2.00000
42 -9.9245 2.00000
43 -9.8573 2.00000
44 -9.7855 2.00000
45 -9.6600 2.00000
46 -9.6375 2.00000
47 -9.5526 2.00000
48 -9.5076 2.00000
49 -9.4545 2.00000
50 -9.3906 2.00000
51 -9.2810 2.00000
52 -9.1824 2.00000
53 -9.1559 2.00000
54 -9.0993 2.00000
55 -9.0799 2.00000
56 -8.9456 2.00000
57 -8.8069 2.00000
58 -8.7194 2.00000
59 -8.6431 2.00000
60 -8.6284 2.00000
61 -8.4778 2.00000
62 -8.4461 2.00000
63 -8.2251 2.00000
64 -8.1856 2.00000
65 -8.1081 2.00000
66 -8.0735 2.00000
67 -7.9287 2.00000
68 -7.9268 2.00000
69 -7.8612 2.00000
70 -7.7923 2.00000
71 -7.5415 2.00000
72 -7.4668 2.00000
73 -7.4387 2.00000
74 -7.3508 2.00000
75 -7.1991 2.00000
76 -7.1143 2.00000
77 -7.0722 2.00000
78 -7.0357 2.00000
79 -6.8775 2.00000
80 -6.8533 2.00000
81 -6.7712 2.00000
82 -6.7334 2.00000
83 -6.7100 2.00000
84 -6.5637 2.00000
85 -6.0983 2.00000
86 -6.0462 2.00000
87 -5.9523 2.00000
88 -5.8963 2.00001
89 -5.3937 2.05831
90 -5.3809 2.04596
91 -5.3485 1.98912
92 -5.3212 1.90661
93 -0.8347 -0.00000
94 -0.7644 -0.00000
95 -0.3725 -0.00000
96 -0.3240 -0.00000
97 -0.2005 -0.00000
98 -0.1084 -0.00000
99 -0.0512 -0.00000
100 -0.0271 -0.00000
101 0.1459 0.00000
102 0.2469 0.00000
103 0.2862 0.00000
104 0.3413 0.00000
105 0.3816 0.00000
106 0.4074 0.00000
107 0.5210 0.00000
108 0.5290 0.00000
109 0.5528 0.00000
110 0.6094 0.00000
111 0.6438 0.00000
112 0.6655 0.00000
113 0.6780 0.00000
114 0.7032 0.00000
115 0.7523 0.00000
116 0.7745 0.00000
117 0.8034 0.00000
118 0.8197 0.00000
119 0.8361 0.00000
120 0.8517 0.00000
121 0.9075 0.00000
122 0.9235 0.00000
123 0.9271 0.00000
124 1.0464 0.00000
125 1.0561 0.00000
126 1.0837 0.00000
127 1.0973 0.00000
128 1.1155 0.00000
129 1.1589 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
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.537 17.999 0.002 0.004 -0.001 -0.005 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.446 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.441 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.005 8.446 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.014 -0.003 8.441 -0.002 0.005 -18.654 0.003
0.003 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.251 -3.072 0.101 0.203 -0.038 0.015 0.032 -0.006
-3.072 1.329 -0.076 -0.160 0.036 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.001 -0.004 0.137 -0.003 0.006
0.203 -0.160 -0.001 1.587 0.001 -0.003 0.131 -0.002
-0.038 0.036 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 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 0.124 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 5023.65674 3841.67351 5329.56793 626.18366 -454.70626 1360.17814
Hartree 7007.72084 5973.09241 7571.19584 527.06956 -382.16365 1314.38327
E(xc) -723.85605 -724.11832 -723.92590 0.27888 -0.29567 -0.06736
Local -14023.00238-11803.66267-14868.07042 -1145.35889 815.17818 -2676.60608
n-local -65.33153 -63.00208 -64.69992 -0.06534 -0.33425 -1.63928
augment 10.96317 10.20130 10.07455 -0.35719 1.46526 -0.03649
Kinetic 2746.26272 2742.19037 2721.96794 -7.54795 20.80907 3.63180
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8237341 -10.8627302 -11.1272421 0.2027444 -0.0473181 -0.1559985
in kB -1.9268379 -1.9337800 -1.9808683 0.0360925 -0.0084235 -0.0277708
external PRESSURE = -1.9471621 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
-----------------------------------------------------------------------------------------------
0.964E+02 -.310E+02 -.107E+03 -.953E+02 0.296E+02 0.103E+03 -.113E+01 0.136E+01 0.329E+01 0.792E-04 -.303E-04 0.452E-04
0.551E+02 0.182E+03 0.276E+02 -.548E+02 -.179E+03 -.274E+02 -.309E+00 -.306E+01 -.255E+00 0.110E-03 0.336E-04 0.359E-04
0.152E+03 0.112E+03 0.248E+02 -.151E+03 -.109E+03 -.245E+02 -.165E+01 -.259E+01 -.252E+00 0.604E-04 0.236E-04 0.176E-04
-.127E+03 -.293E+02 -.105E+03 0.125E+03 0.295E+02 0.102E+03 0.269E+01 -.147E+00 0.258E+01 -.551E-04 0.506E-04 -.175E-04
0.775E+02 -.576E+02 -.914E+02 -.746E+02 0.570E+02 0.901E+02 -.284E+01 0.630E+00 0.123E+01 -.179E-03 0.635E-04 -.499E-04
0.540E+02 -.149E+03 -.632E+02 -.518E+02 0.148E+03 0.620E+02 -.223E+01 0.166E+01 0.125E+01 -.506E-04 -.906E-04 0.494E-04
0.817E+02 0.546E+02 -.171E+01 -.839E+02 -.564E+02 0.950E-01 0.219E+01 0.182E+01 0.160E+01 0.121E-03 -.556E-05 0.105E-04
0.115E+03 0.231E+02 -.216E+02 -.115E+03 -.259E+02 0.233E+02 0.144E+00 0.286E+01 -.163E+01 0.817E-04 -.451E-04 0.332E-04
-.263E+02 -.159E+03 0.261E+02 0.279E+02 0.162E+03 -.274E+02 -.166E+01 -.251E+01 0.121E+01 0.300E-03 -.208E-03 0.147E-03
-.517E+02 0.955E+02 0.757E+02 0.533E+02 -.965E+02 -.766E+02 -.159E+01 0.898E+00 0.932E+00 -.261E-03 0.281E-03 0.111E-03
0.142E+02 0.162E+03 -.754E+02 -.144E+02 -.164E+03 0.767E+02 0.198E+00 0.218E+01 -.138E+01 0.230E-05 0.319E-03 -.927E-04
-.312E+02 -.495E+02 -.465E+02 0.295E+02 0.523E+02 0.470E+02 0.173E+01 -.278E+01 -.494E+00 -.857E-04 0.113E-03 -.665E-04
-.400E+02 -.881E+02 -.562E+02 0.379E+02 0.877E+02 0.589E+02 0.201E+01 0.362E+00 -.265E+01 -.645E-04 -.692E-04 -.159E-04
-.206E+03 0.101E+03 0.506E+02 0.208E+03 -.104E+03 -.520E+02 -.190E+01 0.225E+01 0.147E+01 0.221E-03 0.277E-03 -.927E-05
0.553E+02 0.985E+02 0.869E+02 -.571E+02 -.990E+02 -.886E+02 0.181E+01 0.627E+00 0.179E+01 -.524E-03 0.323E-03 -.222E-04
0.777E+02 0.110E+03 -.101E+03 -.791E+02 -.110E+03 0.103E+03 0.151E+01 0.243E+00 -.147E+01 -.138E-03 0.595E-04 0.298E-03
-.889E+02 -.649E+02 0.261E+03 0.125E+03 0.621E+02 -.271E+03 -.360E+02 0.276E+01 0.104E+02 0.163E-03 -.892E-04 0.792E-04
0.718E+02 -.557E+02 -.103E+03 -.786E+02 0.528E+02 0.121E+03 0.684E+01 0.292E+01 -.176E+02 0.354E-03 -.101E-03 0.131E-03
0.619E+02 -.111E+03 0.243E+03 -.281E+02 0.102E+03 -.241E+03 -.338E+02 0.873E+01 -.165E+01 0.968E-04 -.118E-03 0.389E-04
0.231E+03 -.228E+03 -.518E+02 -.215E+03 0.261E+03 0.433E+02 -.159E+02 -.332E+02 0.851E+01 0.896E-04 -.954E-04 0.104E-03
-.291E+02 0.232E+02 0.291E+03 0.138E+02 -.519E+02 -.310E+03 0.153E+02 0.288E+02 0.186E+02 -.125E-03 0.923E-04 -.103E-03
-.202E+03 0.456E+02 -.836E+02 0.207E+03 -.439E+02 0.984E+02 -.541E+01 -.176E+01 -.148E+02 0.266E-04 0.312E-03 -.357E-04
-.838E+02 -.118E+03 0.250E+03 0.732E+02 0.852E+02 -.255E+03 0.106E+02 0.328E+02 0.556E+01 -.552E-04 -.111E-03 -.485E-04
-.307E+03 -.171E+03 -.281E+02 0.334E+03 0.157E+03 0.470E+01 -.264E+02 0.139E+02 0.234E+02 -.976E-04 -.138E-03 -.111E-05
-.992E+01 0.493E+02 -.614E+01 0.978E+01 -.509E+02 0.656E+01 0.105E+00 0.162E+01 -.401E+00 0.113E-03 0.166E-03 0.119E-03
0.947E+02 0.411E+02 -.202E+03 -.936E+02 -.564E+02 0.205E+03 -.113E+01 0.153E+02 -.311E+01 0.847E-04 0.215E-04 -.167E-03
0.426E+01 -.120E+03 0.665E+02 -.180E+02 0.120E+03 -.712E+02 0.137E+02 -.123E+00 0.469E+01 -.529E-03 -.992E-06 -.867E-04
-.360E+02 0.128E+03 0.419E+00 0.350E+02 -.128E+03 -.224E+00 0.983E+00 0.682E+00 -.396E+00 -.168E-03 0.320E-03 0.180E-03
-.648E+02 0.782E+02 -.209E+03 0.513E+02 -.835E+02 0.215E+03 0.133E+02 0.530E+01 -.595E+01 -.256E-04 0.902E-04 0.151E-03
-.713E+02 0.182E+03 0.997E+02 0.575E+02 -.183E+03 -.106E+03 0.138E+02 0.123E+01 0.597E+01 0.124E-03 0.849E-04 0.968E-04
0.435E+02 0.278E+02 -.719E+02 -.451E+02 -.305E+02 0.761E+02 0.162E+01 0.270E+01 -.422E+01 0.151E-04 0.158E-05 0.167E-04
0.860E+01 -.737E+02 -.428E+02 -.746E+01 0.786E+02 0.445E+02 -.114E+01 -.485E+01 -.178E+01 0.161E-04 -.149E-04 0.167E-04
0.448E+02 -.464E+02 0.774E+02 -.509E+02 0.498E+02 -.814E+02 0.614E+01 -.336E+01 0.395E+01 0.541E-04 -.299E-04 0.246E-04
0.260E+02 0.632E+02 -.495E+02 -.267E+02 -.655E+02 0.543E+02 0.714E+00 0.230E+01 -.482E+01 0.295E-04 0.976E-05 0.587E-05
-.368E+02 0.599E+02 0.338E+02 0.414E+02 -.618E+02 -.357E+02 -.465E+01 0.190E+01 0.196E+01 0.200E-04 0.808E-05 0.157E-04
0.489E+02 0.583E+02 0.411E+02 -.528E+02 -.600E+02 -.444E+02 0.386E+01 0.172E+01 0.327E+01 0.255E-04 0.227E-05 0.478E-05
0.713E+02 0.143E+02 0.469E+02 -.752E+02 -.138E+02 -.505E+02 0.389E+01 -.552E+00 0.367E+01 0.380E-05 0.447E-05 -.833E-05
0.561E+02 0.405E+02 -.475E+02 -.584E+02 -.423E+02 0.520E+02 0.227E+01 0.179E+01 -.450E+01 0.685E-05 0.498E-05 0.226E-04
0.250E+01 0.677E+02 0.277E+02 0.751E+00 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 0.219E-04 -.448E-06 -.198E-05
0.639E+02 -.602E+02 0.932E+02 -.685E+02 0.642E+02 -.989E+02 0.458E+01 -.401E+01 0.565E+01 0.135E-04 -.155E-04 -.523E-05
0.113E+03 0.267E+00 -.449E+02 -.120E+03 -.213E+01 0.482E+02 0.736E+01 0.186E+01 -.336E+01 -.169E-04 -.195E-04 0.337E-04
-.128E+02 -.344E+02 0.485E+02 0.139E+02 0.352E+02 -.514E+02 -.102E+01 -.863E+00 0.287E+01 0.402E-04 -.326E-04 0.593E-04
0.764E+01 -.627E+02 -.271E+02 -.770E+01 0.652E+02 0.290E+02 0.640E-01 -.246E+01 -.190E+01 0.431E-04 -.623E-04 0.200E-05
-.139E+02 0.411E+02 -.855E+01 0.154E+02 -.433E+02 0.101E+02 -.148E+01 0.213E+01 -.160E+01 -.990E-04 0.756E-04 -.278E-04
-.725E+01 0.227E+02 0.563E+02 0.737E+01 -.235E+02 -.594E+02 -.128E+00 0.730E+00 0.301E+01 -.357E-04 0.554E-04 0.725E-04
0.257E+02 0.598E+02 -.157E+01 -.276E+02 -.619E+02 0.318E+00 0.195E+01 0.205E+01 0.125E+01 0.317E-04 0.605E-04 0.620E-05
-.172E+02 0.438E+02 -.314E+02 0.196E+02 -.453E+02 0.327E+02 -.247E+01 0.146E+01 -.124E+01 -.473E-04 0.669E-04 -.456E-04
0.857E+02 -.192E+02 -.261E+02 -.925E+02 0.215E+02 0.250E+02 0.674E+01 -.225E+01 0.112E+01 0.113E-03 -.254E-04 -.240E-05
-.188E+02 -.432E+02 -.785E+02 0.222E+02 0.474E+02 0.832E+02 -.337E+01 -.420E+01 -.473E+01 -.384E-04 -.491E-04 -.950E-04
-.421E+02 -.387E+02 0.686E+02 0.470E+02 0.409E+02 -.736E+02 -.483E+01 -.218E+01 0.489E+01 -.141E-03 -.398E-04 0.785E-04
-.101E+01 -.543E+02 -.593E+02 0.214E+01 0.575E+02 0.657E+02 -.118E+01 -.322E+01 -.634E+01 -.852E-04 -.698E-04 -.121E-03
-.203E+02 -.103E+02 -.858E+02 0.198E+02 0.104E+02 0.910E+02 0.549E+00 -.105E+00 -.523E+01 -.148E-04 0.153E-04 0.543E-05
-.936E+02 0.161E+02 -.781E+01 0.985E+02 -.179E+02 0.696E+01 -.490E+01 0.182E+01 0.846E+00 -.141E-04 0.108E-04 -.547E-05
-.362E+02 -.626E+02 0.744E+02 0.392E+02 0.694E+02 -.773E+02 -.299E+01 -.686E+01 0.287E+01 -.241E-04 -.143E-04 -.936E-05
0.145E+02 -.409E+01 -.813E+02 -.146E+02 0.309E+01 0.867E+02 0.442E-01 0.100E+01 -.531E+01 -.395E-04 0.242E-04 -.394E-06
0.416E+02 0.249E+02 0.525E+01 -.448E+02 -.286E+02 -.759E+01 0.325E+01 0.367E+01 0.236E+01 -.727E-04 0.313E-04 -.264E-04
0.404E+02 -.652E+02 -.102E+02 -.425E+02 0.700E+02 0.946E+01 0.213E+01 -.480E+01 0.789E+00 -.419E-04 -.911E-05 -.721E-05
0.111E+02 -.819E+02 0.140E+02 -.113E+02 0.868E+02 -.161E+02 0.173E+00 -.493E+01 0.214E+01 -.121E-04 -.249E-04 0.983E-05
0.427E+01 -.353E+02 -.735E+02 -.404E+01 0.359E+02 0.788E+02 -.225E+00 -.557E+00 -.532E+01 -.127E-04 -.163E-04 0.339E-04
0.620E+02 -.147E+02 -.414E+00 -.667E+02 0.124E+02 -.686E+00 0.473E+01 0.231E+01 0.110E+01 -.221E-04 -.232E-04 0.734E-05
-.353E+02 -.889E+02 0.867E+02 0.373E+02 0.952E+02 -.917E+02 -.203E+01 -.627E+01 0.504E+01 -.973E-05 -.278E-04 -.157E-04
-.372E+02 -.903E+02 -.711E+02 0.375E+02 0.964E+02 0.768E+02 -.343E+00 -.607E+01 -.569E+01 -.134E-04 -.382E-05 0.326E-04
-.464E+02 0.150E+02 0.512E+02 0.471E+02 -.152E+02 -.542E+02 -.731E+00 0.156E+00 0.298E+01 0.407E-04 0.656E-04 -.323E-04
-.711E+02 0.255E+02 -.192E+02 0.735E+02 -.264E+02 0.208E+02 -.242E+01 0.837E+00 -.170E+01 0.509E-04 0.229E-04 0.191E-04
0.374E+02 0.436E+02 -.232E+00 -.401E+02 -.450E+02 0.123E+01 0.264E+01 0.134E+01 -.985E+00 -.135E-03 0.151E-04 0.195E-04
0.704E+01 0.129E+01 0.522E+02 -.758E+01 0.484E+00 -.546E+02 0.539E+00 -.179E+01 0.248E+01 -.837E-04 0.918E-04 -.480E-04
0.374E+02 -.281E+01 -.277E+02 -.398E+02 0.483E+01 0.280E+02 0.232E+01 -.202E+01 -.211E+00 -.620E-04 0.370E-04 0.203E-04
0.186E+02 0.570E+02 -.251E+02 -.197E+02 -.599E+02 0.255E+02 0.109E+01 0.286E+01 -.408E+00 -.407E-04 -.549E-05 0.308E-04
-.281E+02 -.580E+02 -.550E+02 0.294E+02 0.650E+02 0.566E+02 -.131E+01 -.689E+01 -.166E+01 -.126E-04 -.697E-05 0.105E-04
-.757E+02 0.573E+02 -.447E+02 0.814E+02 -.615E+02 0.462E+02 -.569E+01 0.417E+01 -.148E+01 -.199E-04 0.295E-04 0.920E-05
-.702E+02 0.117E+02 0.647E+02 0.754E+02 -.101E+02 -.695E+02 -.516E+01 -.153E+01 0.477E+01 0.203E-03 0.731E-04 -.170E-03
-.350E+02 0.831E+02 -.330E+02 0.370E+02 -.885E+02 0.373E+02 -.195E+01 0.538E+01 -.430E+01 0.768E-04 -.189E-03 0.168E-03
-----------------------------------------------------------------------------------------------
0.396E+02 -.591E+02 -.324E+02 0.497E-13 0.199E-12 0.441E-12 -.396E+02 0.591E+02 0.324E+02 -.622E-03 0.156E-02 0.104E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.22997 10.56486 4.71048 0.015195 -0.001271 -0.011833
7.78895 7.96202 3.97791 0.008309 -0.014356 0.009309
3.88310 9.14035 3.22926 0.004302 -0.003285 0.000152
19.57546 12.75133 7.47965 0.013041 0.037826 0.000750
16.68149 11.59804 7.50167 0.013512 0.032332 -0.020180
18.07780 15.49397 7.47789 -0.011874 -0.004094 -0.002496
7.84774 9.82519 4.08428 0.009699 -0.003085 -0.018101
4.82994 10.73431 3.49471 -0.004233 -0.002188 0.020698
10.59344 10.81025 5.22559 -0.026490 -0.043899 -0.019693
13.26465 9.51819 5.23258 0.023677 -0.022214 0.036586
11.02329 8.46689 7.09015 0.001392 -0.002455 0.005469
18.39204 11.47579 6.76130 0.010772 -0.018453 0.000682
19.50585 14.48508 6.80718 -0.039548 -0.027227 -0.022894
19.29870 8.42259 6.70655 0.063976 0.027925 0.050022
17.35370 6.39172 5.65011 -0.005355 0.126918 0.060159
17.19688 7.31174 8.56983 0.114910 0.041384 0.272344
8.22500 10.48582 2.61643 0.004414 -0.011345 -0.008739
9.04894 10.23014 5.14660 0.008600 0.007872 0.004432
5.56557 11.25086 2.08130 0.000730 0.001085 -0.004462
3.77016 11.95713 3.90021 -0.000261 -0.000578 0.002563
18.31955 11.64098 5.11547 -0.007290 0.016010 0.023867
18.98366 9.98091 7.12576 0.003214 0.007701 -0.015155
19.37827 14.26895 5.14913 0.017704 0.012606 0.007486
20.93251 15.31219 7.04210 0.033463 -0.001572 -0.014442
11.63512 9.55115 5.84877 -0.030756 -0.002273 0.013772
10.14904 9.22224 8.37153 0.001614 0.016013 0.013364
13.92099 11.11204 5.32403 0.000325 0.041653 -0.023039
17.94076 7.38025 6.98316 -0.023746 -0.081391 -0.200436
18.25823 7.68829 9.88189 -0.195819 -0.044314 -0.159787
18.40272 5.14152 5.09089 0.042256 -0.066175 -0.003959
5.88246 9.99242 5.58719 -0.008456 -0.002972 0.011086
6.46620 11.58130 5.07261 -0.001735 0.005851 -0.001253
7.46061 10.88958 2.15446 -0.004350 0.000038 -0.001979
7.63470 7.50147 4.96494 -0.006870 -0.006486 0.011359
8.74054 7.58045 3.57693 -0.004896 0.004814 0.000357
6.98623 7.61936 3.30788 -0.011620 0.001298 -0.008049
3.08785 9.26455 2.47841 -0.002846 0.001069 -0.002823
3.41700 8.78548 4.16227 -0.000155 0.006368 -0.006501
4.55559 8.34421 2.87515 -0.007385 -0.000062 -0.000149
5.00986 11.71285 1.43399 -0.004158 0.005316 -0.006067
2.91807 11.71018 4.29056 0.006808 -0.003722 -0.002081
11.08362 11.20850 3.87764 0.011376 0.011968 -0.011933
10.55822 11.98533 6.13954 -0.000402 0.031970 0.029847
13.98790 8.47252 6.02390 -0.005979 0.002505 -0.012393
13.33073 9.17254 3.78420 -0.008488 -0.023738 -0.051500
10.07900 7.48374 6.48643 0.000360 -0.000870 -0.005024
12.20724 7.78152 7.67965 -0.001281 0.000928 -0.003947
9.20067 9.55278 8.20765 -0.001595 -0.006407 -0.006754
10.62877 9.83118 9.03150 -0.007091 -0.010116 -0.011884
14.61219 11.41260 4.64054 0.007606 -0.014782 -0.043445
14.09705 11.55758 6.22093 -0.042199 0.001528 0.023844
19.45174 12.78257 8.57591 0.000614 -0.002667 -0.002530
20.59734 12.37708 7.29281 0.018863 -0.000660 -0.002635
18.69143 12.48783 4.78861 -0.007867 -0.013065 0.002962
16.68314 11.39992 8.58244 0.013489 0.003156 0.048783
16.02406 10.85768 7.02334 0.008310 -0.027995 0.009032
16.24606 12.59644 7.33516 0.010235 -0.013847 0.011168
18.05424 16.50233 7.03649 0.002564 0.002231 0.002165
18.13856 15.60443 8.57221 0.002263 0.003502 -0.005599
17.11512 15.01097 7.24987 0.012936 0.004445 0.003743
19.61664 15.01786 4.57958 -0.001674 -0.012248 0.007938
20.94343 16.01269 7.71074 0.001321 0.026934 0.023446
19.64622 8.32175 5.25573 -0.010357 -0.002641 -0.000296
20.47617 8.01527 7.52951 -0.019183 0.008074 -0.018707
16.10005 5.75526 6.14369 -0.008615 -0.003783 0.008325
17.10790 7.25201 4.45698 0.004272 -0.010101 0.023918
16.08403 8.30001 8.67037 -0.025371 0.005141 0.000466
16.68451 5.92333 8.75230 -0.006794 -0.011792 -0.006918
18.45330 8.66017 10.10433 0.015112 0.032909 0.008786
19.06707 7.10605 10.07757 0.056966 -0.025392 0.012842
19.14166 5.36209 4.42745 -0.005872 0.005800 -0.007758
18.68963 4.38537 5.70924 -0.013590 0.008349 -0.016279
-----------------------------------------------------------------------------------
total drift: 0.029218 -0.039347 0.016567
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4973116431 eV
energy without entropy= -383.5469048477 energy(sigma->0) = -383.51384271
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.673 1.506 0.017 2.196
6 0.671 1.504 0.017 2.192
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.318 1.948
9 0.678 0.962 0.266 1.905
10 0.679 0.985 0.239 1.904
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.275 1.914
15 0.679 0.980 0.235 1.894
16 0.679 0.979 0.236 1.894
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.977 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.974 2.195 0.006 3.175
26 0.964 2.234 0.014 3.211
27 0.964 2.236 0.014 3.214
28 0.975 2.196 0.006 3.177
29 0.961 2.238 0.014 3.213
30 0.964 2.234 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.166
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.162 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.03 91.91
total amount of memory used by VASP MPI-rank0 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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): 730.220
User time (sec): 656.067
System time (sec): 74.152
Elapsed time (sec): 731.115
Maximum memory used (kb): 1305512.
Average memory used (kb): N/A
Minor page faults: 405788
Major page faults: 0
Voluntary context switches: 12079