iterations/neb0_image05_iter51_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 08:47:49
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 0.214 0.527 0.323- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.265 0.397 0.275- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.135 0.456 0.225- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.650 0.640 0.489- 53 1.10 52 1.10 13 1.86 12 1.87
5 0.555 0.582 0.502- 57 1.09 56 1.10 55 1.10 12 1.85
6 0.597 0.776 0.489- 60 1.10 59 1.10 58 1.10 13 1.88
7 0.267 0.490 0.282- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.167 0.535 0.242- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.359 0.540 0.358- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.446 0.474 0.352- 45 1.49 44 1.50 25 1.74 27 1.74
11 0.373 0.422 0.483- 47 1.49 46 1.50 26 1.73 25 1.76
12 0.610 0.576 0.445- 22 1.64 21 1.65 5 1.85 4 1.87
13 0.645 0.726 0.444- 24 1.67 23 1.67 4 1.86 6 1.88
14 0.638 0.422 0.438- 64 1.49 63 1.51 22 1.64 28 1.74
15 0.573 0.321 0.368- 65 1.50 66 1.50 30 1.73 28 1.73
16 0.567 0.367 0.562- 67 1.49 68 1.49 29 1.73 28 1.78
17 0.280 0.522 0.183- 33 0.98 7 1.66
18 0.307 0.511 0.353- 9 1.65 7 1.65
19 0.191 0.562 0.148- 40 0.97 8 1.67
20 0.132 0.596 0.271- 41 0.97 8 1.67
21 0.603 0.584 0.337- 54 0.98 12 1.65
22 0.629 0.500 0.466- 14 1.64 12 1.64
23 0.640 0.715 0.333- 61 0.97 13 1.67
24 0.692 0.768 0.459- 62 0.97 13 1.67
25 0.392 0.476 0.398- 10 1.74 9 1.75 11 1.76
26 0.344 0.460 0.568- 48 1.02 49 1.02 11 1.73
27 0.461 0.557 0.348- 50 1.02 51 1.03 10 1.74
28 0.592 0.370 0.455- 15 1.73 14 1.74 16 1.78
29 0.603 0.386 0.649- 70 1.00 69 1.00 16 1.73
30 0.607 0.258 0.329- 71 1.02 72 1.03 15 1.73
31 0.202 0.499 0.382- 1 1.10
32 0.222 0.578 0.347- 1 1.10
33 0.255 0.543 0.153- 17 0.98
34 0.260 0.373 0.341- 2 1.10
35 0.297 0.377 0.248- 2 1.10
36 0.239 0.380 0.230- 2 1.10
37 0.109 0.462 0.175- 3 1.10
38 0.120 0.438 0.287- 3 1.10
39 0.158 0.416 0.201- 3 1.10
40 0.172 0.585 0.105- 19 0.97
41 0.103 0.583 0.296- 20 0.97
42 0.375 0.559 0.268- 9 1.48
43 0.358 0.598 0.419- 9 1.49
44 0.472 0.426 0.408- 10 1.50
45 0.449 0.451 0.257- 10 1.49
46 0.342 0.372 0.443- 11 1.50
47 0.413 0.388 0.521- 11 1.49
48 0.312 0.477 0.557- 26 1.02
49 0.360 0.491 0.612- 26 1.02
50 0.490 0.566 0.315- 27 1.02
51 0.463 0.579 0.410- 27 1.03
52 0.644 0.641 0.562- 4 1.10
53 0.684 0.623 0.477- 4 1.10
54 0.616 0.625 0.311- 21 0.98
55 0.556 0.576 0.575- 5 1.10
56 0.538 0.539 0.472- 5 1.10
57 0.538 0.628 0.485- 5 1.09
58 0.596 0.826 0.459- 6 1.10
59 0.599 0.782 0.562- 6 1.10
60 0.565 0.752 0.474- 6 1.10
61 0.648 0.752 0.295- 23 0.97
62 0.692 0.802 0.504- 24 0.97
63 0.649 0.417 0.341- 14 1.51
64 0.677 0.402 0.493- 14 1.49
65 0.531 0.289 0.401- 15 1.50
66 0.564 0.364 0.288- 15 1.50
67 0.530 0.416 0.570- 16 1.49
68 0.550 0.297 0.574- 16 1.49
69 0.609 0.434 0.664- 29 1.00
70 0.629 0.357 0.662- 29 1.00
71 0.632 0.269 0.285- 30 1.02
72 0.617 0.220 0.370- 30 1.03
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)
0.213646960 0.527215790 0.323043400
0.265490920 0.396649260 0.275126570
0.135446440 0.455774070 0.224757520
0.649663730 0.639885070 0.489046950
0.555350690 0.582010320 0.502021910
0.596836650 0.775929290 0.488847670
0.267429820 0.489887560 0.281665160
0.166961190 0.535462440 0.242404900
0.358571010 0.539587550 0.357876130
0.445563010 0.473514040 0.351703350
0.373077690 0.421823510 0.482533130
0.609897040 0.576138570 0.445059070
0.644851760 0.726006780 0.443654000
0.637826600 0.422238790 0.438390780
0.572684810 0.321081560 0.367681770
0.567248010 0.366634530 0.562218220
0.279975160 0.521709710 0.182933670
0.307005440 0.511122270 0.352990980
0.191196350 0.561886270 0.148220650
0.131554260 0.596033270 0.270576240
0.602535200 0.584420870 0.336522700
0.628518190 0.500428110 0.465626150
0.640087480 0.714783690 0.333479610
0.692332590 0.768222480 0.458870710
0.392493890 0.475538520 0.398466380
0.343937440 0.459791350 0.568136720
0.461352070 0.557258730 0.347977690
0.592092170 0.369905240 0.454844250
0.603295940 0.385702580 0.648824390
0.606962200 0.257973100 0.328830310
0.202078200 0.498736650 0.381675850
0.221684620 0.578034060 0.347048830
0.254877190 0.543204140 0.152749240
0.260197360 0.373417230 0.340716730
0.297151380 0.377497170 0.248303190
0.238699290 0.379976900 0.230184940
0.108920130 0.462302850 0.174776300
0.119795580 0.438369820 0.287033200
0.157582360 0.415585810 0.201230860
0.172427910 0.584889040 0.105161080
0.103137540 0.583352530 0.296337450
0.374879420 0.559357010 0.268255190
0.357860470 0.598167590 0.419423150
0.472170550 0.426228670 0.407887100
0.448601810 0.451211860 0.257186630
0.341560450 0.372295290 0.442535690
0.412837060 0.387938220 0.521290040
0.312443800 0.476535230 0.556693740
0.359881180 0.490810680 0.611711980
0.490261410 0.566299200 0.314929090
0.462954510 0.579471830 0.409811030
0.643870630 0.640674230 0.561631900
0.684028380 0.622502610 0.477184270
0.616076740 0.624582390 0.310636680
0.555604410 0.575871280 0.574968370
0.538001680 0.539168820 0.472421190
0.537936720 0.628360850 0.484891110
0.595973060 0.826403990 0.459377990
0.598864620 0.781632450 0.561816100
0.564699290 0.751881860 0.473785600
0.648032220 0.751813360 0.294930180
0.692468760 0.802416420 0.504418420
0.648989870 0.417323120 0.340746630
0.676967150 0.401919790 0.492657740
0.530734810 0.289054980 0.400511080
0.564388210 0.363974500 0.287716940
0.530045910 0.415571880 0.569773750
0.550373380 0.296881370 0.573830960
0.608803300 0.433838420 0.664052640
0.629471700 0.356527970 0.662300740
0.631830740 0.269058540 0.284975230
0.616629310 0.219547030 0.369908330
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)
0.21364696 0.52721579 0.32304340
0.26549092 0.39664926 0.27512657
0.13544644 0.45577407 0.22475752
0.64966373 0.63988507 0.48904695
0.55535069 0.58201032 0.50202191
0.59683665 0.77592929 0.48884767
0.26742982 0.48988756 0.28166516
0.16696119 0.53546244 0.24240490
0.35857101 0.53958755 0.35787613
0.44556301 0.47351404 0.35170335
0.37307769 0.42182351 0.48253313
0.60989704 0.57613857 0.44505907
0.64485176 0.72600678 0.44365400
0.63782660 0.42223879 0.43839078
0.57268481 0.32108156 0.36768177
0.56724801 0.36663453 0.56221822
0.27997516 0.52170971 0.18293367
0.30700544 0.51112227 0.35299098
0.19119635 0.56188627 0.14822065
0.13155426 0.59603327 0.27057624
0.60253520 0.58442087 0.33652270
0.62851819 0.50042811 0.46562615
0.64008748 0.71478369 0.33347961
0.69233259 0.76822248 0.45887071
0.39249389 0.47553852 0.39846638
0.34393744 0.45979135 0.56813672
0.46135207 0.55725873 0.34797769
0.59209217 0.36990524 0.45484425
0.60329594 0.38570258 0.64882439
0.60696220 0.25797310 0.32883031
0.20207820 0.49873665 0.38167585
0.22168462 0.57803406 0.34704883
0.25487719 0.54320414 0.15274924
0.26019736 0.37341723 0.34071673
0.29715138 0.37749717 0.24830319
0.23869929 0.37997690 0.23018494
0.10892013 0.46230285 0.17477630
0.11979558 0.43836982 0.28703320
0.15758236 0.41558581 0.20123086
0.17242791 0.58488904 0.10516108
0.10313754 0.58335253 0.29633745
0.37487942 0.55935701 0.26825519
0.35786047 0.59816759 0.41942315
0.47217055 0.42622867 0.40788710
0.44860181 0.45121186 0.25718663
0.34156045 0.37229529 0.44253569
0.41283706 0.38793822 0.52129004
0.31244380 0.47653523 0.55669374
0.35988118 0.49081068 0.61171198
0.49026141 0.56629920 0.31492909
0.46295451 0.57947183 0.40981103
0.64387063 0.64067423 0.56163190
0.68402838 0.62250261 0.47718427
0.61607674 0.62458239 0.31063668
0.55560441 0.57587128 0.57496837
0.53800168 0.53916882 0.47242119
0.53793672 0.62836085 0.48489111
0.59597306 0.82640399 0.45937799
0.59886462 0.78163245 0.56181610
0.56469929 0.75188186 0.47378560
0.64803222 0.75181336 0.29493018
0.69246876 0.80241642 0.50441842
0.64898987 0.41732312 0.34074663
0.67696715 0.40191979 0.49265774
0.53073481 0.28905498 0.40051108
0.56438821 0.36397450 0.28771694
0.53004591 0.41557188 0.56977375
0.55037338 0.29688137 0.57383096
0.60880330 0.43383842 0.66405264
0.62947170 0.35652797 0.66230074
0.63183074 0.26905854 0.28497523
0.61662931 0.21954703 0.36990833
position of ions in cartesian coordinates (Angst):
6.40940880 10.54431580 4.84565100
7.96472760 7.93298520 4.12689855
4.06339320 9.11548140 3.37136280
19.48991190 12.79770140 7.33570425
16.66052070 11.64020640 7.53032865
17.90509950 15.51858580 7.33271505
8.02289460 9.79775120 4.22497740
5.00883570 10.70924880 3.63607350
10.75713030 10.79175100 5.36814195
13.36689030 9.47028080 5.27555025
11.19233070 8.43647020 7.23799695
18.29691120 11.52277140 6.67588605
19.34555280 14.52013560 6.65481000
19.13479800 8.44477580 6.57586170
17.18054430 6.42163120 5.51522655
17.01744030 7.33269060 8.43327330
8.39925480 10.43419420 2.74400505
9.21016320 10.22244540 5.29486470
5.73589050 11.23772540 2.22330975
3.94662780 11.92066540 4.05864360
18.07605600 11.68841740 5.04784050
18.85554570 10.00856220 6.98439225
19.20262440 14.29567380 5.00219415
20.76997770 15.36444960 6.88306065
11.77481670 9.51077040 5.97699570
10.31812320 9.19582700 8.52205080
13.84056210 11.14517460 5.21966535
17.76276510 7.39810480 6.82266375
18.09887820 7.71405160 9.73236585
18.20886600 5.15946200 4.93245465
6.06234600 9.97473300 5.72513775
6.65053860 11.56068120 5.20573245
7.64631570 10.86408280 2.29123860
7.80592080 7.46834460 5.11075095
8.91454140 7.54994340 3.72454785
7.16097870 7.59953800 3.45277410
3.26760390 9.24605700 2.62164450
3.59386740 8.76739640 4.30549800
4.72747080 8.31171620 3.01846290
5.17283730 11.69778080 1.57741620
3.09412620 11.66705060 4.44506175
11.24638260 11.18714020 4.02382785
10.73581410 11.96335180 6.29134725
14.16511650 8.52457340 6.11830650
13.45805430 9.02423720 3.85779945
10.24681350 7.44590580 6.63803535
12.38511180 7.75876440 7.81935060
9.37331400 9.53070460 8.35040610
10.79643540 9.81621360 9.17567970
14.70784230 11.32598400 4.72393635
13.88863530 11.58943660 6.14716545
19.31611890 12.81348460 8.42447850
20.52085140 12.45005220 7.15776405
18.48230220 12.49164780 4.65955020
16.66813230 11.51742560 8.62452555
16.14005040 10.78337640 7.08631785
16.13810160 12.56721700 7.27336665
17.87919180 16.52807980 6.89066985
17.96593860 15.63264900 8.42724150
16.94097870 15.03763720 7.10678400
19.44096660 15.03626720 4.42395270
20.77406280 16.04832840 7.56627630
19.46969610 8.34646240 5.11119945
20.30901450 8.03839580 7.38986610
15.92204430 5.78109960 6.00766620
16.93164630 7.27949000 4.31575410
15.90137730 8.31143760 8.54660625
16.51120140 5.93762740 8.60746440
18.26409900 8.67676840 9.96078960
18.88415100 7.13055940 9.93451110
18.95492220 5.38117080 4.27462845
18.49887930 4.39094060 5.54862495
--------------------------------------------------------------------------------------------------------
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 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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 2381
Maximum index for augmentation-charges 1422 (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) : 0.1449314E+04 (-0.4422111E+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 = 14601.14515048
-Hartree energ DENC = -20117.38572552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02873276
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02708448
eigenvalues EBANDS = -1104.35157549
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.31361890 eV
energy without entropy = 1449.28653442 energy(sigma->0) = 1449.30459074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1218260E+04 (-0.1141358E+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 = 14601.14515048
-Hartree energ DENC = -20117.38572552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02873276
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06130461
eigenvalues EBANDS = -2322.64544613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.05396838 eV
energy without entropy = 230.99266377 energy(sigma->0) = 231.03353351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5928340E+03 (-0.5896244E+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 = 14601.14515048
-Hartree energ DENC = -20117.38572552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02873276
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02111317
eigenvalues EBANDS = -2915.43923496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.78001189 eV
energy without entropy = -361.80112506 energy(sigma->0) = -361.78704961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7142764E+02 (-0.7117835E+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 = 14601.14515048
-Hartree energ DENC = -20117.38572552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02873276
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03755753
eigenvalues EBANDS = -2986.88332153
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.20765410 eV
energy without entropy = -433.24521163 energy(sigma->0) = -433.22017327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1652804E+01 (-0.1649880E+01)
number of electron 184.0000124 magnetization
augmentation part 8.2823929 magnetization
Broyden mixing:
rms(total) = 0.42648E+01 rms(broyden)= 0.42624E+01
rms(prec ) = 0.44248E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.14515048
-Hartree energ DENC = -20117.38572552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.02873276
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03822747
eigenvalues EBANDS = -2988.53679536
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.86045798 eV
energy without entropy = -434.89868545 energy(sigma->0) = -434.87320047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4596882E+02 (-0.1478649E+02)
number of electron 184.0000105 magnetization
augmentation part 6.3893877 magnetization
Broyden mixing:
rms(total) = 0.20838E+01 rms(broyden)= 0.20830E+01
rms(prec ) = 0.21220E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1519
1.1519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.14515048
-Hartree energ DENC = -20545.86115470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.33095527
PAW double counting = 10133.08984819 -9987.60077404
entropy T*S EENTRO = 0.03578876
eigenvalues EBANDS = -2534.27315348
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.89163393 eV
energy without entropy = -388.92742270 energy(sigma->0) = -388.90356352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3464489E+01 (-0.1330052E+01)
number of electron 184.0000105 magnetization
augmentation part 6.0958149 magnetization
Broyden mixing:
rms(total) = 0.10392E+01 rms(broyden)= 0.10390E+01
rms(prec ) = 0.10641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
1.2881 1.2881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.14515048
-Hartree energ DENC = -20688.77114441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.54840665
PAW double counting = 15048.27372585 -14903.50784233
entropy T*S EENTRO = 0.01892680
eigenvalues EBANDS = -2395.37607397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.42714533 eV
energy without entropy = -385.44607213 energy(sigma->0) = -385.43345426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1465224E+01 (-0.1841784E+00)
number of electron 184.0000104 magnetization
augmentation part 6.1904694 magnetization
Broyden mixing:
rms(total) = 0.43202E+00 rms(broyden)= 0.43197E+00
rms(prec ) = 0.45156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.2632 1.0714 1.0714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.14515048
-Hartree energ DENC = -20762.01604938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.51640244
PAW double counting = 17269.37860348 -17124.82510118
entropy T*S EENTRO = 0.04314403
eigenvalues EBANDS = -2324.44577717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.96192170 eV
energy without entropy = -384.00506573 energy(sigma->0) = -383.97630304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5319841E+00 (-0.1527840E+00)
number of electron 184.0000105 magnetization
augmentation part 6.1666097 magnetization
Broyden mixing:
rms(total) = 0.10669E+00 rms(broyden)= 0.10655E+00
rms(prec ) = 0.12668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3235
2.3297 1.0638 1.0638 0.8366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.14515048
-Hartree energ DENC = -20844.94329965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.62126767
PAW double counting = 18937.87713105 -18793.62283178
entropy T*S EENTRO = 0.01725197
eigenvalues EBANDS = -2244.76631292
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42993760 eV
energy without entropy = -383.44718957 energy(sigma->0) = -383.43568825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.6904427E-01 (-0.1112744E-01)
number of electron 184.0000105 magnetization
augmentation part 6.1536068 magnetization
Broyden mixing:
rms(total) = 0.86314E-01 rms(broyden)= 0.86284E-01
rms(prec ) = 0.10329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
2.2795 1.2415 0.9176 1.0000 1.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.14515048
-Hartree energ DENC = -20864.95751695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21900247
PAW double counting = 19050.07658945 -18905.80702507
entropy T*S EENTRO = 0.02968581
eigenvalues EBANDS = -2225.30848512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36089333 eV
energy without entropy = -383.39057914 energy(sigma->0) = -383.37078860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4427002E-01 (-0.1055769E-01)
number of electron 184.0000104 magnetization
augmentation part 6.1525440 magnetization
Broyden mixing:
rms(total) = 0.68588E-01 rms(broyden)= 0.68472E-01
rms(prec ) = 0.83301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2784
2.0540 1.9105 1.0623 1.0623 0.7906 0.7906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.14515048
-Hartree energ DENC = -20879.56014769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43441503
PAW double counting = 19032.67041797 -18888.33448034
entropy T*S EENTRO = 0.04752188
eigenvalues EBANDS = -2210.96120624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31662331 eV
energy without entropy = -383.36414519 energy(sigma->0) = -383.33246393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1862214E-01 (-0.7435231E-02)
number of electron 184.0000105 magnetization
augmentation part 6.1515308 magnetization
Broyden mixing:
rms(total) = 0.55352E-01 rms(broyden)= 0.55176E-01
rms(prec ) = 0.69954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2637
2.2207 2.2207 1.1219 1.1219 0.8548 0.6530 0.6530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.14515048
-Hartree energ DENC = -20895.37645821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.70486872
PAW double counting = 19018.02691709 -18873.64808386
entropy T*S EENTRO = 0.05288339
eigenvalues EBANDS = -2195.44498437
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29800117 eV
energy without entropy = -383.35088456 energy(sigma->0) = -383.31562896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1001281E-01 (-0.4381921E-02)
number of electron 184.0000104 magnetization
augmentation part 6.1473820 magnetization
Broyden mixing:
rms(total) = 0.74906E-01 rms(broyden)= 0.74661E-01
rms(prec ) = 0.86104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
2.5327 2.5327 1.1397 1.1397 0.9302 0.8628 0.8628 0.3181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.14515048
-Hartree energ DENC = -20907.65582592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91003221
PAW double counting = 19016.14995004 -18871.74496917
entropy T*S EENTRO = 0.05353752
eigenvalues EBANDS = -2183.38756911
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28798835 eV
energy without entropy = -383.34152587 energy(sigma->0) = -383.30583419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9783155E-02 (-0.2807967E-02)
number of electron 184.0000104 magnetization
augmentation part 6.1472455 magnetization
Broyden mixing:
rms(total) = 0.33832E-01 rms(broyden)= 0.33765E-01
rms(prec ) = 0.41289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2361
2.6604 2.6604 1.1332 1.1332 0.9398 0.8857 0.8857 0.4131 0.4131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.14515048
-Hartree energ DENC = -20921.65330288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11030093
PAW double counting = 19003.17967066 -18858.74805884
entropy T*S EENTRO = 0.04989860
eigenvalues EBANDS = -2169.60356975
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27820520 eV
energy without entropy = -383.32810380 energy(sigma->0) = -383.29483806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2640486E-02 (-0.7147615E-03)
number of electron 184.0000104 magnetization
augmentation part 6.1457036 magnetization
Broyden mixing:
rms(total) = 0.37635E-01 rms(broyden)= 0.37615E-01
rms(prec ) = 0.44381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2587
3.1725 2.5429 0.9343 0.9343 1.1513 1.1513 1.0923 0.7054 0.5834 0.3194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.14515048
-Hartree energ DENC = -20927.49639943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.18170346
PAW double counting = 18995.70658612 -18851.26605541
entropy T*S EENTRO = 0.05153732
eigenvalues EBANDS = -2163.84507383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28084568 eV
energy without entropy = -383.33238300 energy(sigma->0) = -383.29802479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6373092E-02 (-0.1753717E-02)
number of electron 184.0000104 magnetization
augmentation part 6.1453527 magnetization
Broyden mixing:
rms(total) = 0.13234E-01 rms(broyden)= 0.13037E-01
rms(prec ) = 0.18453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2834
3.3806 2.5270 1.3887 1.3887 0.9124 0.9124 1.0201 1.0201 0.6233 0.6233
0.3209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.14515048
-Hartree energ DENC = -20937.91786037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.29247200
PAW double counting = 18980.82686989 -18836.37777258
entropy T*S EENTRO = 0.05120100
eigenvalues EBANDS = -2153.54898480
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28721878 eV
energy without entropy = -383.33841978 energy(sigma->0) = -383.30428578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1031176E-01 (-0.2958495E-03)
number of electron 184.0000104 magnetization
augmentation part 6.1447502 magnetization
Broyden mixing:
rms(total) = 0.10420E-01 rms(broyden)= 0.10407E-01
rms(prec ) = 0.13828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3416
4.0107 2.4863 1.5638 1.5638 1.1104 1.0062 1.0062 0.8729 0.8729 0.6424
0.6424 0.3207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.14515048
-Hartree energ DENC = -20944.41418748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33583232
PAW double counting = 18971.82497343 -18827.37474010
entropy T*S EENTRO = 0.05043836
eigenvalues EBANDS = -2147.10670313
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29753054 eV
energy without entropy = -383.34796889 energy(sigma->0) = -383.31434332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9287675E-02 (-0.1773085E-03)
number of electron 184.0000104 magnetization
augmentation part 6.1445217 magnetization
Broyden mixing:
rms(total) = 0.61698E-02 rms(broyden)= 0.61517E-02
rms(prec ) = 0.84776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4013
4.6626 2.5155 2.1492 0.8930 0.8930 1.0925 1.0925 1.1857 1.0895 1.0895
0.6166 0.6166 0.3208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.14515048
-Hartree energ DENC = -20950.49315115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36839287
PAW double counting = 18963.66506560 -18819.20958329
entropy T*S EENTRO = 0.05070937
eigenvalues EBANDS = -2141.07510769
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30681821 eV
energy without entropy = -383.35752758 energy(sigma->0) = -383.32372134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7807025E-02 (-0.1162776E-03)
number of electron 184.0000104 magnetization
augmentation part 6.1446222 magnetization
Broyden mixing:
rms(total) = 0.65141E-02 rms(broyden)= 0.64993E-02
rms(prec ) = 0.78176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4335
5.4229 2.5015 2.5015 1.2485 1.1827 1.1827 0.8919 0.8919 0.9433 0.9433
0.7013 0.7013 0.6356 0.3208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.14515048
-Hartree energ DENC = -20954.01822028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37921220
PAW double counting = 18961.93935011 -18817.48311125
entropy T*S EENTRO = 0.05101593
eigenvalues EBANDS = -2137.56972802
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31462524 eV
energy without entropy = -383.36564117 energy(sigma->0) = -383.33163055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4462603E-02 (-0.3064006E-04)
number of electron 184.0000104 magnetization
augmentation part 6.1446354 magnetization
Broyden mixing:
rms(total) = 0.38015E-02 rms(broyden)= 0.37944E-02
rms(prec ) = 0.47353E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4576
6.0150 2.8333 2.4662 1.3378 1.3378 1.1780 1.0419 1.0419 0.8551 0.8551
0.6719 0.6719 0.6184 0.6184 0.3208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.14515048
-Hartree energ DENC = -20955.74762719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38360011
PAW double counting = 18963.22751604 -18818.77093172
entropy T*S EENTRO = 0.05083535
eigenvalues EBANDS = -2135.84933650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31908784 eV
energy without entropy = -383.36992319 energy(sigma->0) = -383.33603295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4102418E-02 (-0.1915578E-04)
number of electron 184.0000104 magnetization
augmentation part 6.1444436 magnetization
Broyden mixing:
rms(total) = 0.56057E-02 rms(broyden)= 0.56014E-02
rms(prec ) = 0.63561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5038
6.3535 3.0597 2.4770 1.6772 1.6772 1.1658 0.9599 0.9599 0.9757 0.9757
0.8244 0.8244 0.6521 0.6521 0.3208 0.5052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.14515048
-Hartree energ DENC = -20956.75582446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38178033
PAW double counting = 18966.13176018 -18821.67557936
entropy T*S EENTRO = 0.05080703
eigenvalues EBANDS = -2134.84299006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32319026 eV
energy without entropy = -383.37399729 energy(sigma->0) = -383.34012593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4578963E-02 (-0.4044965E-04)
number of electron 184.0000104 magnetization
augmentation part 6.1444669 magnetization
Broyden mixing:
rms(total) = 0.22728E-02 rms(broyden)= 0.22487E-02
rms(prec ) = 0.27239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5805
7.2711 3.4402 2.3820 2.3820 1.2035 1.2035 1.1728 1.1728 0.9755 0.9105
0.9105 0.8751 0.8751 0.6370 0.6370 0.3208 0.4982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.14515048
-Hartree energ DENC = -20957.41351619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37546751
PAW double counting = 18970.81080345 -18826.35430798
entropy T*S EENTRO = 0.05060358
eigenvalues EBANDS = -2134.18367568
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32776922 eV
energy without entropy = -383.37837280 energy(sigma->0) = -383.34463708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2701673E-02 (-0.1749022E-04)
number of electron 184.0000104 magnetization
augmentation part 6.1443529 magnetization
Broyden mixing:
rms(total) = 0.27013E-02 rms(broyden)= 0.26954E-02
rms(prec ) = 0.29868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5627
7.4559 3.6014 2.4286 2.4286 1.3540 1.3540 1.1065 1.1065 0.9528 0.9528
0.8533 0.8533 0.9046 0.6322 0.6322 0.6693 0.3208 0.5227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.14515048
-Hartree energ DENC = -20957.80825034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37113732
PAW double counting = 18972.79010140 -18828.33295828
entropy T*S EENTRO = 0.05076166
eigenvalues EBANDS = -2133.78811874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33047089 eV
energy without entropy = -383.38123255 energy(sigma->0) = -383.34739145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.5535770E-03 (-0.3050066E-05)
number of electron 184.0000104 magnetization
augmentation part 6.1442998 magnetization
Broyden mixing:
rms(total) = 0.13230E-02 rms(broyden)= 0.13216E-02
rms(prec ) = 0.15240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5866
7.6259 3.8992 2.5374 2.5374 1.4096 1.4096 1.0055 1.0055 1.0805 1.0805
1.0477 0.8706 0.8706 0.8300 0.8300 0.6345 0.6345 0.3208 0.5149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.14515048
-Hartree energ DENC = -20957.86773565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36969959
PAW double counting = 18972.14005955 -18827.68285972
entropy T*S EENTRO = 0.05075643
eigenvalues EBANDS = -2133.72780074
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33102447 eV
energy without entropy = -383.38178090 energy(sigma->0) = -383.34794328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.9020837E-03 (-0.3949865E-05)
number of electron 184.0000104 magnetization
augmentation part 6.1442888 magnetization
Broyden mixing:
rms(total) = 0.56037E-03 rms(broyden)= 0.55699E-03
rms(prec ) = 0.69852E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6216
7.9479 4.4774 2.5144 2.5144 1.6281 1.6281 0.9919 0.9919 1.2145 1.1181
1.1181 0.8611 0.8611 0.8373 0.8123 0.8123 0.3208 0.6332 0.6332 0.5157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.14515048
-Hartree energ DENC = -20957.92043220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36814884
PAW double counting = 18971.66048246 -18827.20332912
entropy T*S EENTRO = 0.05077757
eigenvalues EBANDS = -2133.67443018
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33192655 eV
energy without entropy = -383.38270412 energy(sigma->0) = -383.34885241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4840277E-03 (-0.1390680E-05)
number of electron 184.0000104 magnetization
augmentation part 6.1442566 magnetization
Broyden mixing:
rms(total) = 0.50354E-03 rms(broyden)= 0.50123E-03
rms(prec ) = 0.59109E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6684
8.3041 4.7870 2.6945 2.6945 2.0293 1.4354 1.2416 1.2416 1.0053 1.0053
1.1142 0.8756 0.8756 0.9328 0.9328 0.9345 0.8300 0.3208 0.6323 0.6323
0.5158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.14515048
-Hartree energ DENC = -20957.97893685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36787977
PAW double counting = 18971.25144354 -18826.79455076
entropy T*S EENTRO = 0.05075807
eigenvalues EBANDS = -2133.61586043
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33241058 eV
energy without entropy = -383.38316865 energy(sigma->0) = -383.34932994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2940478E-03 (-0.1108872E-05)
number of electron 184.0000104 magnetization
augmentation part 6.1442730 magnetization
Broyden mixing:
rms(total) = 0.36504E-03 rms(broyden)= 0.36496E-03
rms(prec ) = 0.41831E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6867
8.4595 5.3948 2.8593 2.5437 2.1051 1.6483 1.0131 1.0131 1.3140 1.2215
1.2215 0.8700 0.8700 0.9930 0.9930 0.9611 0.3208 0.7609 0.7609 0.6337
0.6337 0.5161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.14515048
-Hartree energ DENC = -20958.00222576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36736764
PAW double counting = 18970.50766911 -18826.05065196
entropy T*S EENTRO = 0.05076613
eigenvalues EBANDS = -2133.59248587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33270463 eV
energy without entropy = -383.38347076 energy(sigma->0) = -383.34962667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9847674E-04 (-0.3832046E-06)
number of electron 184.0000104 magnetization
augmentation part 6.1442854 magnetization
Broyden mixing:
rms(total) = 0.24352E-03 rms(broyden)= 0.24323E-03
rms(prec ) = 0.28206E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6876
8.4944 5.4792 2.9238 2.5980 2.0637 2.0637 1.2764 1.2764 0.9993 0.9993
0.8718 0.8718 0.9497 0.9497 1.0943 1.0198 1.0198 0.8815 0.8815 0.3208
0.6323 0.6323 0.5160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.14515048
-Hartree energ DENC = -20958.00595192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36720640
PAW double counting = 18970.64756524 -18826.19057948
entropy T*S EENTRO = 0.05077110
eigenvalues EBANDS = -2133.58867053
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33280311 eV
energy without entropy = -383.38357421 energy(sigma->0) = -383.34972681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4798908E-04 (-0.1713617E-06)
number of electron 184.0000104 magnetization
augmentation part 6.1442773 magnetization
Broyden mixing:
rms(total) = 0.16793E-03 rms(broyden)= 0.16679E-03
rms(prec ) = 0.20051E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7353
8.5380 6.0259 3.0770 2.5175 2.4404 2.4404 1.3644 1.3644 1.2511 1.2511
1.0061 1.0061 1.0457 1.0457 0.8702 0.8702 0.3208 0.9545 0.8292 0.8292
0.8181 0.6322 0.6322 0.5160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.14515048
-Hartree energ DENC = -20958.01728250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36729866
PAW double counting = 18970.62409375 -18826.16713688
entropy T*S EENTRO = 0.05075259
eigenvalues EBANDS = -2133.57743277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33285109 eV
energy without entropy = -383.38360368 energy(sigma->0) = -383.34976862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.4803679E-04 (-0.1662252E-06)
number of electron 184.0000104 magnetization
augmentation part 6.1442720 magnetization
Broyden mixing:
rms(total) = 0.19035E-03 rms(broyden)= 0.19022E-03
rms(prec ) = 0.20838E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7261
8.6572 6.2222 3.6177 2.3137 2.3137 1.9961 1.9961 1.3514 1.1923 1.1923
1.0004 1.0004 1.0676 1.0676 0.8721 0.8721 0.3208 0.8947 0.8947 0.8375
0.8375 0.8549 0.6322 0.6322 0.5159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.14515048
-Hartree energ DENC = -20958.02733974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36735596
PAW double counting = 18970.77887284 -18826.32195874
entropy T*S EENTRO = 0.05076449
eigenvalues EBANDS = -2133.56745001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33289913 eV
energy without entropy = -383.38366362 energy(sigma->0) = -383.34982063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1299126E-04 (-0.6165650E-07)
number of electron 184.0000104 magnetization
augmentation part 6.1442722 magnetization
Broyden mixing:
rms(total) = 0.96454E-04 rms(broyden)= 0.96172E-04
rms(prec ) = 0.10816E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7196
8.6264 6.3240 3.5808 2.3333 2.3061 2.3061 1.3641 1.3641 1.6043 1.4329
1.0001 1.0001 1.1783 1.1783 0.8728 0.8728 0.9637 0.9637 0.3208 0.8755
0.8755 0.7927 0.7927 0.6320 0.6320 0.5159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.14515048
-Hartree energ DENC = -20958.03268274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36738582
PAW double counting = 18970.73985874 -18826.28293557
entropy T*S EENTRO = 0.05075657
eigenvalues EBANDS = -2133.56215102
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33291212 eV
energy without entropy = -383.38366869 energy(sigma->0) = -383.34983098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1040830E-04 (-0.4519324E-07)
number of electron 184.0000104 magnetization
augmentation part 6.1442810 magnetization
Broyden mixing:
rms(total) = 0.67920E-04 rms(broyden)= 0.67626E-04
rms(prec ) = 0.75626E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7596
8.7661 6.5321 4.2908 2.5873 2.5873 2.1483 2.1483 1.2552 1.2552 1.3553
1.3553 0.9984 0.9984 0.3208 0.8719 0.8719 1.0529 1.0529 1.0131 0.9135
0.9135 0.8138 0.8138 0.8135 0.6321 0.6321 0.5159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.14515048
-Hartree energ DENC = -20958.03440841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36735416
PAW double counting = 18970.80604678 -18826.34910411
entropy T*S EENTRO = 0.05075968
eigenvalues EBANDS = -2133.56042671
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33292253 eV
energy without entropy = -383.38368221 energy(sigma->0) = -383.34984242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.9544381E-05 (-0.3176255E-07)
number of electron 184.0000104 magnetization
augmentation part 6.1442810 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14601.14515048
-Hartree energ DENC = -20958.04062576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36743696
PAW double counting = 18970.78754006 -18826.33060570
entropy T*S EENTRO = 0.05076002
eigenvalues EBANDS = -2133.55429374
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33293207 eV
energy without entropy = -383.38369210 energy(sigma->0) = -383.34985208
--------------------------------------------------------------------------------------------------------
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 -57.5404 2 -57.3940 3 -57.9435 4 -57.6592 5 -57.5299
6 -58.0508 7 -93.0276 8 -93.4750 9 -92.9836 10 -92.7518
11 -92.8020 12 -93.1428 13 -93.6107 14 -93.1836 15 -92.7937
16 -92.8923 17 -79.3374 18 -79.6524 19 -80.3978 20 -80.2147
21 -79.6024 22 -79.8650 23 -80.5185 24 -80.2749 25 -71.9756
26 -72.2715 27 -72.1358 28 -71.9986 29 -72.2036 30 -72.3428
31 -41.6720 32 -41.5729 33 -43.4143 34 -41.1945 35 -41.1506
36 -41.2513 37 -41.7425 38 -41.7775 39 -41.7073 40 -44.6969
41 -44.6566 42 -39.6672 43 -39.7445 44 -39.7057 45 -39.7849
46 -39.6891 47 -39.8373 48 -42.9521 49 -42.9409 50 -42.8216
51 -42.7405 52 -41.8295 53 -41.7227 54 -43.6393 55 -41.4121
56 -41.4093 57 -41.5034 58 -41.8224 59 -41.8484 60 -41.7949
61 -44.8514 62 -44.7486 63 -39.8524 64 -39.9121 65 -39.7999
66 -39.7436 67 -39.8593 68 -39.8507 69 -43.1053 70 -43.1600
71 -43.0198 72 -42.9641
E-fermi : -5.2267 XC(G=0): -1.0288 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0731 2.00000
2 -24.9691 2.00000
3 -24.5189 2.00000
4 -24.4172 2.00000
5 -24.2422 2.00000
6 -24.0188 2.00000
7 -23.7252 2.00000
8 -23.4959 2.00000
9 -20.5519 2.00000
10 -20.5379 2.00000
11 -20.3864 2.00000
12 -20.3248 2.00000
13 -19.6090 2.00000
14 -19.5166 2.00000
15 -17.3313 2.00000
16 -17.2030 2.00000
17 -16.8650 2.00000
18 -16.6744 2.00000
19 -16.4385 2.00000
20 -16.2493 2.00000
21 -13.7509 2.00000
22 -13.5572 2.00000
23 -13.4145 2.00000
24 -13.1827 2.00000
25 -12.8024 2.00000
26 -12.7879 2.00000
27 -12.5653 2.00000
28 -12.4755 2.00000
29 -12.3128 2.00000
30 -12.0732 2.00000
31 -11.7702 2.00000
32 -11.5521 2.00000
33 -11.5462 2.00000
34 -11.3831 2.00000
35 -11.3331 2.00000
36 -11.1651 2.00000
37 -10.5753 2.00000
38 -10.5091 2.00000
39 -10.2943 2.00000
40 -10.1561 2.00000
41 -10.0425 2.00000
42 -9.9037 2.00000
43 -9.8682 2.00000
44 -9.7582 2.00000
45 -9.7048 2.00000
46 -9.6422 2.00000
47 -9.5335 2.00000
48 -9.5257 2.00000
49 -9.4290 2.00000
50 -9.3824 2.00000
51 -9.2692 2.00000
52 -9.2401 2.00000
53 -9.1129 2.00000
54 -9.0734 2.00000
55 -9.0543 2.00000
56 -8.9017 2.00000
57 -8.8350 2.00000
58 -8.6889 2.00000
59 -8.6535 2.00000
60 -8.6217 2.00000
61 -8.4955 2.00000
62 -8.4165 2.00000
63 -8.2218 2.00000
64 -8.1691 2.00000
65 -8.1458 2.00000
66 -8.0419 2.00000
67 -7.9220 2.00000
68 -7.8892 2.00000
69 -7.8800 2.00000
70 -7.7601 2.00000
71 -7.5371 2.00000
72 -7.4944 2.00000
73 -7.4519 2.00000
74 -7.3359 2.00000
75 -7.2349 2.00000
76 -7.1293 2.00000
77 -7.0726 2.00000
78 -6.9940 2.00000
79 -6.9107 2.00000
80 -6.8136 2.00000
81 -6.8086 2.00000
82 -6.6882 2.00000
83 -6.6754 2.00000
84 -6.5183 2.00000
85 -6.1299 2.00000
86 -6.0633 2.00000
87 -5.8989 2.00002
88 -5.8415 2.00012
89 -5.4596 2.06972
90 -5.4276 2.05120
91 -5.3875 1.98215
92 -5.3604 1.89679
93 -0.8321 -0.00000
94 -0.7478 -0.00000
95 -0.3954 -0.00000
96 -0.3206 -0.00000
97 -0.2051 -0.00000
98 -0.1087 -0.00000
99 -0.0360 -0.00000
100 -0.0202 -0.00000
101 0.1582 0.00000
102 0.2438 0.00000
103 0.2513 0.00000
104 0.3328 0.00000
105 0.3892 0.00000
106 0.4011 0.00000
107 0.5098 0.00000
108 0.5297 0.00000
109 0.5430 0.00000
110 0.6156 0.00000
111 0.6246 0.00000
112 0.6708 0.00000
113 0.6911 0.00000
114 0.7089 0.00000
115 0.7614 0.00000
116 0.7901 0.00000
117 0.8043 0.00000
118 0.8248 0.00000
119 0.8455 0.00000
120 0.8692 0.00000
121 0.9068 0.00000
122 0.9209 0.00000
123 0.9594 0.00000
124 1.0520 0.00000
125 1.0717 0.00000
126 1.0801 0.00000
127 1.1043 0.00000
128 1.1152 0.00000
129 1.1565 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.533 17.995 0.002 0.004 -0.001 -0.005 -0.014 0.004
0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.437 -0.002
-0.001 -0.001 -0.003 0.001 -4.308 0.005 -0.002 8.430
-0.004 -0.005 8.441 -0.003 0.005 -18.653 0.005 -0.010
-0.010 -0.014 -0.003 8.437 -0.002 0.005 -18.644 0.003
0.003 0.004 0.005 -0.002 8.430 -0.010 0.003 -18.631
total augmentation occupancy for first ion, spin component: 1
7.267 -3.081 0.098 0.199 -0.037 0.015 0.031 -0.006
-3.081 1.334 -0.074 -0.158 0.035 -0.008 -0.017 0.004
0.098 -0.074 1.591 -0.000 -0.006 0.137 -0.003 0.005
0.199 -0.158 -0.000 1.588 0.003 -0.003 0.131 -0.002
-0.037 0.035 -0.006 0.003 1.605 0.005 -0.002 0.125
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.125 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4881.96030 4167.01704 5552.15514 635.68375 -465.91370 1283.93188
Hartree 6863.47658 6289.22192 7805.34224 556.08943 -399.48249 1252.11247
E(xc) -723.94233 -724.28978 -724.12127 0.20605 -0.30493 -0.16381
Local -13733.29152-12445.49765-15328.39962 -1188.22747 845.70871 -2540.93469
n-local -65.90269 -62.01669 -63.77759 -0.80394 0.54421 -1.49949
augment 10.85935 10.19208 9.98984 -0.27772 1.38110 0.00741
Kinetic 2746.19892 2742.64757 2724.01652 -2.27574 18.20402 7.52537
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.8786496 -9.9627565 -12.0319980 0.3943631 0.1369236 0.9791401
in kB -1.4025549 -1.7735670 -2.1419327 0.0702044 0.0243751 0.1743062
external PRESSURE = -1.7726848 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
-----------------------------------------------------------------------------------------------
0.997E+02 -.317E+02 -.106E+03 -.986E+02 0.303E+02 0.103E+03 -.111E+01 0.133E+01 0.332E+01 0.389E-04 -.272E-04 0.531E-04
0.589E+02 0.183E+03 0.266E+02 -.585E+02 -.180E+03 -.263E+02 -.346E+00 -.302E+01 -.324E+00 0.654E-04 -.348E-05 0.261E-04
0.155E+03 0.112E+03 0.254E+02 -.153E+03 -.110E+03 -.251E+02 -.175E+01 -.258E+01 -.242E+00 0.249E-04 0.911E-05 0.137E-04
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0.733E+02 -.637E+02 -.110E+03 -.704E+02 0.639E+02 0.109E+03 -.296E+01 -.350E+00 0.603E+00 -.317E-04 0.125E-04 0.346E-04
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-.819E+02 -.585E+02 0.264E+03 0.118E+03 0.541E+02 -.275E+03 -.357E+02 0.441E+01 0.109E+02 0.302E-04 -.674E-04 0.842E-04
0.822E+02 -.594E+02 -.106E+03 -.893E+02 0.570E+02 0.124E+03 0.701E+01 0.241E+01 -.178E+02 0.162E-03 -.759E-04 0.590E-04
0.664E+02 -.114E+03 0.243E+03 -.324E+02 0.105E+03 -.242E+03 -.340E+02 0.836E+01 -.148E+01 0.369E-04 -.996E-04 0.337E-04
0.236E+03 -.228E+03 -.543E+02 -.221E+03 0.261E+03 0.464E+02 -.158E+02 -.333E+02 0.795E+01 0.630E-04 -.649E-04 0.902E-04
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0.973E+02 0.422E+02 -.205E+03 -.961E+02 -.577E+02 0.208E+03 -.105E+01 0.156E+02 -.351E+01 0.298E-04 0.510E-05 -.704E-04
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0.443E+02 0.276E+02 -.721E+02 -.459E+02 -.303E+02 0.763E+02 0.162E+01 0.268E+01 -.422E+01 0.859E-05 0.409E-05 0.975E-05
0.930E+01 -.740E+02 -.425E+02 -.815E+01 0.789E+02 0.442E+02 -.116E+01 -.484E+01 -.177E+01 0.416E-05 -.168E-04 0.129E-04
0.455E+02 -.488E+02 0.772E+02 -.517E+02 0.524E+02 -.812E+02 0.611E+01 -.360E+01 0.392E+01 -.895E-05 -.896E-06 -.618E-05
0.271E+02 0.634E+02 -.495E+02 -.278E+02 -.658E+02 0.543E+02 0.739E+00 0.232E+01 -.481E+01 0.230E-04 0.764E-05 -.960E-05
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0.721E+02 0.141E+02 0.469E+02 -.760E+02 -.135E+02 -.506E+02 0.388E+01 -.584E+00 0.366E+01 0.731E-06 0.308E-05 -.618E-05
0.571E+02 0.404E+02 -.476E+02 -.593E+02 -.421E+02 0.520E+02 0.228E+01 0.175E+01 -.450E+01 0.174E-05 0.396E-05 0.195E-04
0.356E+01 0.680E+02 0.276E+02 -.353E+00 -.719E+02 -.294E+02 -.322E+01 0.396E+01 0.174E+01 0.157E-04 -.194E-05 -.173E-05
0.651E+02 -.600E+02 0.927E+02 -.696E+02 0.639E+02 -.982E+02 0.459E+01 -.395E+01 0.558E+01 -.648E-05 -.314E-05 -.172E-04
0.113E+03 0.955E+00 -.447E+02 -.121E+03 -.287E+01 0.481E+02 0.734E+01 0.192E+01 -.332E+01 0.282E-04 -.132E-05 0.102E-04
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0.918E+01 -.629E+02 -.282E+02 -.921E+01 0.653E+02 0.302E+02 0.441E-01 -.244E+01 -.190E+01 0.136E-04 -.299E-04 0.677E-05
-.129E+02 0.378E+02 -.967E+01 0.146E+02 -.397E+02 0.114E+02 -.161E+01 0.192E+01 -.171E+01 -.476E-04 0.106E-04 0.434E-05
-.634E+01 0.262E+02 0.560E+02 0.644E+01 -.272E+02 -.590E+02 -.204E+00 0.915E+00 0.296E+01 -.277E-04 0.134E-04 0.160E-04
0.267E+02 0.602E+02 -.224E+01 -.286E+02 -.622E+02 0.107E+01 0.193E+01 0.204E+01 0.124E+01 0.163E-04 0.250E-04 0.114E-05
-.163E+02 0.436E+02 -.321E+02 0.188E+02 -.450E+02 0.334E+02 -.249E+01 0.144E+01 -.122E+01 -.308E-04 0.283E-04 -.242E-04
0.863E+02 -.195E+02 -.261E+02 -.931E+02 0.218E+02 0.249E+02 0.674E+01 -.229E+01 0.117E+01 0.811E-04 -.225E-04 0.713E-05
-.181E+02 -.439E+02 -.784E+02 0.214E+02 0.480E+02 0.829E+02 -.333E+01 -.425E+01 -.464E+01 -.357E-04 -.406E-04 -.640E-04
-.518E+02 -.307E+02 0.582E+02 0.582E+02 0.322E+02 -.620E+02 -.613E+01 -.135E+01 0.363E+01 -.594E-04 -.522E-05 0.115E-04
0.440E+01 -.574E+02 -.597E+02 -.413E+01 0.605E+02 0.655E+02 -.211E+00 -.306E+01 -.618E+01 -.350E-04 -.261E-04 -.356E-04
-.206E+02 -.108E+02 -.857E+02 0.200E+02 0.109E+02 0.910E+02 0.815E+00 -.350E-01 -.521E+01 -.893E-05 0.254E-05 0.408E-05
-.953E+02 0.153E+02 -.719E+01 0.100E+03 -.169E+02 0.641E+01 -.498E+01 0.171E+01 0.826E+00 -.135E-04 0.287E-05 -.400E-05
-.388E+02 -.600E+02 0.794E+02 0.420E+02 0.666E+02 -.827E+02 -.325E+01 -.654E+01 0.338E+01 0.157E-04 0.299E-04 -.205E-04
0.117E+02 -.839E+01 -.837E+02 -.116E+02 0.777E+01 0.889E+02 0.279E-01 0.611E+00 -.533E+01 -.107E-04 0.330E-05 0.566E-05
0.385E+02 0.298E+02 0.135E+01 -.416E+02 -.341E+02 -.343E+01 0.257E+01 0.429E+01 0.219E+01 -.100E-04 0.131E-04 0.123E-04
0.436E+02 -.634E+02 -.804E+01 -.464E+02 0.681E+02 0.675E+01 0.260E+01 -.460E+01 0.127E+01 -.603E-05 -.876E-05 0.110E-04
0.111E+02 -.820E+02 0.141E+02 -.112E+02 0.869E+02 -.162E+02 0.188E+00 -.491E+01 0.213E+01 -.683E-05 -.168E-04 0.101E-04
0.392E+01 -.359E+02 -.733E+02 -.368E+01 0.365E+02 0.786E+02 -.223E+00 -.575E+00 -.532E+01 -.614E-05 -.161E-04 0.416E-04
0.618E+02 -.153E+02 -.182E+00 -.666E+02 0.130E+02 -.920E+00 0.475E+01 0.231E+01 0.110E+01 -.155E-04 -.236E-04 0.107E-04
-.356E+02 -.882E+02 0.879E+02 0.376E+02 0.945E+02 -.931E+02 -.204E+01 -.623E+01 0.514E+01 -.602E-05 -.484E-04 0.381E-07
-.370E+02 -.896E+02 -.725E+02 0.373E+02 0.957E+02 0.785E+02 -.282E+00 -.597E+01 -.587E+01 -.522E-05 -.781E-04 -.387E-04
-.469E+02 0.150E+02 0.517E+02 0.475E+02 -.151E+02 -.544E+02 -.675E+00 0.144E+00 0.293E+01 0.243E-04 0.361E-04 0.221E-05
-.721E+02 0.262E+02 -.190E+02 0.746E+02 -.271E+02 0.208E+02 -.248E+01 0.837E+00 -.171E+01 0.270E-05 0.639E-05 0.227E-04
0.365E+02 0.449E+02 0.164E+00 -.390E+02 -.462E+02 0.786E+00 0.261E+01 0.133E+01 -.962E+00 -.642E-04 0.240E-04 0.322E-04
0.590E+01 0.172E+01 0.530E+02 -.643E+01 -.691E-02 -.554E+02 0.538E+00 -.176E+01 0.247E+01 -.361E-04 0.580E-04 -.481E-05
0.353E+02 -.197E+01 -.290E+02 -.377E+02 0.403E+01 0.292E+02 0.235E+01 -.202E+01 -.246E+00 0.140E-04 -.258E-06 0.263E-04
0.172E+02 0.578E+02 -.253E+02 -.183E+02 -.607E+02 0.257E+02 0.107E+01 0.286E+01 -.382E+00 0.887E-05 0.397E-04 0.247E-04
-.273E+02 -.587E+02 -.562E+02 0.286E+02 0.664E+02 0.582E+02 -.115E+01 -.721E+01 -.178E+01 -.263E-04 -.111E-03 -.268E-04
-.768E+02 0.592E+02 -.458E+02 0.834E+02 -.641E+02 0.476E+02 -.593E+01 0.450E+01 -.162E+01 -.978E-04 0.807E-04 -.288E-04
-.709E+02 0.119E+02 0.645E+02 0.760E+02 -.103E+02 -.691E+02 -.517E+01 -.152E+01 0.470E+01 0.162E-03 0.742E-04 -.117E-03
-.352E+02 0.832E+02 -.319E+02 0.370E+02 -.882E+02 0.358E+02 -.190E+01 0.527E+01 -.413E+01 0.607E-04 -.128E-03 0.147E-03
-----------------------------------------------------------------------------------------------
0.327E+02 -.530E+02 -.345E+02 0.369E-12 0.171E-12 0.462E-12 -.327E+02 0.530E+02 0.345E+02 -.438E-04 0.971E-04 0.170E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.40941 10.54432 4.84565 0.009779 -0.012811 0.026306
7.96473 7.93299 4.12690 -0.010343 0.018189 -0.005120
4.06339 9.11548 3.37136 -0.020602 -0.019924 -0.007745
19.48991 12.79770 7.33570 -0.008852 -0.029302 -0.025371
16.66052 11.64021 7.53033 -0.012588 -0.155893 -0.004009
17.90510 15.51859 7.33272 0.047530 -0.028712 -0.015235
8.02289 9.79775 4.22498 0.034300 0.002758 -0.018098
5.00884 10.70925 3.63607 0.017107 -0.015497 0.014716
10.75713 10.79175 5.36814 -0.110684 -0.011416 -0.088802
13.36689 9.47028 5.27555 0.017838 0.203606 0.146333
11.19233 8.43647 7.23800 -0.120477 -0.035187 -0.066268
18.29691 11.52277 6.67589 0.074028 0.071391 0.084807
19.34555 14.52014 6.65481 0.116962 0.132359 0.081326
19.13480 8.44478 6.57586 -0.036272 -0.087221 -0.329696
17.18054 6.42163 5.51523 -0.289525 -0.146767 -0.440098
17.01744 7.33269 8.43327 0.349217 -0.082024 0.060930
8.39925 10.43419 2.74401 0.061387 -0.044517 0.082365
9.21016 10.22245 5.29486 -0.104586 -0.000169 -0.012546
5.73589 11.23773 2.22331 -0.063934 0.060390 -0.091453
3.94663 11.92067 4.05864 -0.091152 0.033583 0.025887
18.07606 11.68842 5.04784 0.021076 0.014145 -0.153775
18.85555 10.00856 6.98439 0.079387 -0.064624 0.077647
19.20262 14.29567 5.00219 0.019608 -0.040653 -0.004459
20.76998 15.36445 6.88306 -0.106239 -0.073587 -0.125406
11.77482 9.51077 5.97700 0.015749 -0.071432 -0.017590
10.31812 9.19583 8.52205 0.132239 0.052993 0.011464
13.84056 11.14517 5.21967 0.030813 -0.206940 0.613097
17.76277 7.39810 6.82266 0.157913 0.387070 0.658655
18.09888 7.71405 9.73237 -1.043345 -0.186904 -0.624480
18.20887 5.15946 4.93245 0.214221 -0.302564 0.208923
6.06235 9.97473 5.72514 -0.002049 0.006577 0.002082
6.65054 11.56068 5.20573 -0.009349 -0.006819 -0.010175
7.64632 10.86408 2.29124 -0.064354 0.021378 -0.033474
7.80592 7.46834 5.11075 -0.006184 0.000167 0.021949
8.91454 7.54994 3.72455 0.007397 -0.003012 -0.004882
7.16098 7.59954 3.45277 -0.000633 -0.012941 -0.002019
3.26760 9.24606 2.62164 0.000369 -0.013129 -0.001751
3.59387 8.76740 4.30550 0.004323 0.002763 -0.009042
4.72747 8.31172 3.01846 -0.004150 0.015096 0.000465
5.17284 11.69778 1.57742 0.064458 -0.051509 0.072949
3.09413 11.66705 4.44506 0.035763 0.002945 -0.016312
11.24638 11.18714 4.02383 -0.064251 0.012623 -0.058169
10.73581 11.96335 6.29135 0.014319 -0.002054 0.019878
14.16512 8.52457 6.11831 0.070193 0.000460 -0.009876
13.45805 9.02424 3.85780 -0.107736 -0.110216 -0.078043
10.24681 7.44591 6.63804 0.035953 0.019788 0.063172
12.38511 7.75876 7.81935 -0.003602 0.015480 0.001845
9.37331 9.53070 8.35041 -0.046582 -0.006330 -0.021123
10.79644 9.81621 9.17568 -0.022528 -0.072182 -0.064112
14.70784 11.32598 4.72394 0.232738 0.228500 -0.199799
13.88864 11.58944 6.14717 0.063010 -0.044874 -0.324193
19.31612 12.81348 8.42448 0.165665 0.064371 0.054325
20.52085 12.45005 7.15776 0.043860 0.053201 0.044821
18.48230 12.49165 4.65955 -0.051676 -0.001647 0.061706
16.66813 11.51743 8.62453 0.100995 -0.008850 -0.113350
16.14005 10.78338 7.08632 -0.507417 -0.031723 0.107662
16.13810 12.56722 7.27337 -0.168062 0.068073 -0.024232
17.87919 16.52808 6.89067 0.017889 -0.038363 0.006960
17.96594 15.63265 8.42724 0.013591 -0.007210 -0.023550
16.94098 15.03764 7.10678 0.027988 -0.015740 -0.005919
19.44097 15.03627 4.42395 0.006698 0.041258 -0.020938
20.77406 16.04833 7.56628 0.015164 0.113143 0.082749
19.46970 8.34646 5.11120 -0.003555 -0.005479 0.158168
20.30901 8.03840 7.38987 0.043973 -0.086157 0.054355
15.92204 5.78110 6.00767 0.061291 0.031292 -0.012342
16.93165 7.27949 4.31575 0.004853 -0.046812 0.063227
15.90138 8.31144 8.54661 -0.022702 0.044751 -0.027596
16.51120 5.93763 8.60746 0.020317 0.048426 0.000188
18.26410 8.67677 9.96079 0.178964 0.522864 0.183333
18.88415 7.13056 9.93451 0.653910 -0.381508 0.187694
18.95492 5.38117 4.27463 -0.053518 0.005976 0.021349
18.49888 4.39094 5.54862 -0.125888 0.267083 -0.210284
-----------------------------------------------------------------------------------
total drift: 0.009240 -0.014842 -0.001494
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3329320749 eV
energy without entropy= -383.3836920974 energy(sigma->0) = -383.34985208
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.494 0.013 2.179
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.500 0.013 2.186
5 0.673 1.516 0.017 2.207
6 0.671 1.501 0.017 2.189
7 0.667 0.960 0.333 1.959
8 0.673 0.961 0.320 1.953
9 0.679 0.964 0.268 1.911
10 0.682 0.986 0.235 1.903
11 0.679 0.979 0.233 1.891
12 0.668 0.975 0.346 1.989
13 0.672 0.957 0.316 1.945
14 0.673 0.963 0.274 1.909
15 0.679 0.986 0.242 1.906
16 0.679 0.971 0.228 1.878
17 1.243 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.952 0.010 4.203
20 1.245 2.945 0.010 4.200
21 1.243 2.951 0.010 4.205
22 1.234 2.982 0.004 4.220
23 1.242 2.954 0.010 4.205
24 1.245 2.943 0.011 4.199
25 0.974 2.198 0.006 3.178
26 0.964 2.230 0.014 3.208
27 0.976 2.211 0.015 3.201
28 0.975 2.194 0.006 3.175
29 0.960 2.255 0.014 3.230
30 0.965 2.224 0.014 3.203
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.152 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 0.152
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.160 0.004 0.000 0.165
50 0.162 0.004 0.000 0.166
51 0.159 0.004 0.000 0.163
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.161 0.002 0.000 0.163
56 0.162 0.002 0.000 0.164
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.161
62 0.156 0.006 0.000 0.162
63 0.151 0.001 0.000 0.151
64 0.153 0.001 0.000 0.154
65 0.151 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.151 0.001 0.000 0.152
69 0.164 0.004 0.000 0.169
70 0.166 0.004 0.000 0.170
71 0.160 0.004 0.000 0.165
72 0.159 0.004 0.000 0.163
--------------------------------------------------
tot 33.13 55.79 3.04 91.95
total amount of memory used by VASP MPI-rank0 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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): 685.552
User time (sec): 619.132
System time (sec): 66.419
Elapsed time (sec): 687.885
Maximum memory used (kb): 1305340.
Average memory used (kb): N/A
Minor page faults: 394811
Major page faults: 0
Voluntary context switches: 12027