iterations/neb0_image08_iter26_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 03:37:33
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.221 0.526 0.336- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.273 0.396 0.287- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.143 0.455 0.237- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.642 0.641 0.477- 53 1.10 52 1.10 13 1.85 12 1.86
5 0.548 0.584 0.488- 56 1.10 55 1.10 57 1.12 12 1.85
6 0.589 0.777 0.476- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.275 0.489 0.294- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.175 0.534 0.255- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.366 0.538 0.370- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.454 0.473 0.366- 44 1.51 45 1.51 27 1.73 25 1.74
11 0.381 0.420 0.496- 46 1.49 47 1.49 26 1.73 25 1.76
12 0.602 0.578 0.432- 22 1.64 21 1.67 5 1.85 4 1.86
13 0.637 0.727 0.431- 24 1.66 23 1.68 4 1.85 6 1.87
14 0.630 0.423 0.425- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.565 0.322 0.354- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.560 0.368 0.550- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.288 0.522 0.196- 33 0.98 7 1.65
18 0.315 0.509 0.365- 9 1.65 7 1.65
19 0.199 0.560 0.161- 40 0.97 8 1.68
20 0.139 0.595 0.282- 41 0.97 8 1.67
21 0.596 0.585 0.322- 54 0.98 12 1.67
22 0.620 0.501 0.453- 12 1.64 14 1.65
23 0.632 0.716 0.321- 61 0.97 13 1.68
24 0.684 0.769 0.447- 62 0.97 13 1.66
25 0.400 0.474 0.412- 10 1.74 9 1.75 11 1.76
26 0.352 0.459 0.581- 48 1.02 49 1.02 11 1.73
27 0.469 0.556 0.362- 51 1.02 50 1.02 10 1.73
28 0.584 0.371 0.443- 14 1.73 16 1.76 15 1.76
29 0.595 0.387 0.636- 69 1.02 70 1.02 16 1.72
30 0.600 0.259 0.317- 72 1.02 71 1.02 15 1.73
31 0.210 0.497 0.395- 1 1.10
32 0.229 0.577 0.360- 1 1.10
33 0.262 0.542 0.166- 17 0.98
34 0.268 0.372 0.353- 2 1.10
35 0.305 0.376 0.261- 2 1.10
36 0.247 0.378 0.243- 2 1.10
37 0.117 0.461 0.187- 3 1.10
38 0.128 0.437 0.300- 3 1.10
39 0.165 0.415 0.214- 3 1.10
40 0.181 0.583 0.118- 19 0.97
41 0.111 0.583 0.308- 20 0.97
42 0.383 0.558 0.280- 9 1.49
43 0.366 0.597 0.432- 9 1.49
44 0.480 0.424 0.422- 10 1.51
45 0.457 0.452 0.270- 10 1.51
46 0.349 0.371 0.455- 11 1.49
47 0.421 0.387 0.534- 11 1.49
48 0.320 0.475 0.569- 26 1.02
49 0.368 0.489 0.625- 26 1.02
50 0.497 0.566 0.328- 27 1.02
51 0.470 0.577 0.424- 27 1.02
52 0.635 0.641 0.549- 4 1.10
53 0.675 0.623 0.464- 4 1.10
54 0.609 0.626 0.297- 21 0.98
55 0.547 0.576 0.561- 5 1.10
56 0.532 0.541 0.457- 5 1.10
57 0.530 0.631 0.470- 5 1.12
58 0.588 0.828 0.447- 6 1.10
59 0.591 0.783 0.549- 6 1.10
60 0.557 0.753 0.461- 6 1.10
61 0.640 0.753 0.283- 23 0.97
62 0.684 0.803 0.492- 24 0.97
63 0.641 0.419 0.328- 14 1.49
64 0.669 0.403 0.480- 14 1.49
65 0.523 0.290 0.388- 15 1.49
66 0.557 0.365 0.275- 15 1.49
67 0.523 0.418 0.557- 16 1.49
68 0.542 0.299 0.561- 16 1.49
69 0.601 0.435 0.652- 29 1.02
70 0.622 0.358 0.650- 29 1.02
71 0.624 0.271 0.273- 30 1.02
72 0.609 0.222 0.358- 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)
0.221352960 0.525736390 0.336170870
0.273319010 0.395526380 0.287392130
0.143122970 0.454520050 0.237415910
0.641524380 0.641486840 0.476562660
0.547942960 0.583847700 0.488446200
0.588956660 0.777101800 0.476292060
0.275256540 0.488735260 0.294340200
0.174724330 0.534212250 0.255187860
0.366353420 0.538173240 0.369964390
0.453551710 0.472684490 0.365965120
0.380657290 0.420082260 0.495568200
0.602483880 0.577702420 0.431949320
0.636850620 0.727374210 0.431334950
0.629836770 0.423001800 0.424827050
0.564716710 0.322088160 0.354496580
0.559663660 0.367938590 0.549710040
0.287822380 0.521596850 0.196399000
0.314897990 0.509390290 0.365403770
0.199188600 0.560299390 0.160982850
0.139310160 0.595213350 0.282248690
0.596068350 0.585056900 0.322090430
0.619940750 0.501308680 0.452615760
0.632366900 0.715839650 0.321048070
0.684274210 0.768676730 0.447082240
0.400207150 0.474039760 0.411613890
0.351746210 0.458610220 0.581011870
0.468589550 0.555907870 0.362368630
0.584341420 0.371499330 0.443474880
0.595110480 0.386802070 0.636223740
0.599707240 0.259275760 0.316946910
0.209739470 0.497130360 0.394626980
0.229238240 0.576558290 0.360268540
0.262349100 0.541951530 0.165706870
0.268136240 0.372482570 0.353206260
0.305031240 0.376446570 0.260616670
0.246534940 0.378490160 0.242652710
0.116597840 0.460751060 0.187372970
0.127567760 0.436829610 0.299616330
0.165483620 0.414644450 0.213830230
0.180595320 0.583190150 0.117682940
0.110905790 0.582817300 0.308283320
0.382823770 0.557791170 0.280213840
0.365707870 0.596819150 0.431614340
0.479764150 0.423717620 0.421630240
0.457304480 0.451771700 0.269590160
0.349438300 0.371207890 0.454842880
0.420633950 0.386610390 0.534006510
0.320243460 0.475198520 0.569318260
0.367913960 0.489197500 0.624533460
0.497130460 0.566123810 0.327623680
0.470199790 0.577398020 0.423795200
0.634999400 0.641480890 0.548979070
0.675399050 0.622505890 0.464465130
0.608779640 0.626462620 0.297447540
0.546599880 0.575923170 0.561160530
0.531828230 0.540642610 0.456637700
0.530007420 0.630772230 0.470106000
0.588188100 0.827528920 0.446919180
0.590974370 0.782736770 0.549230170
0.556832830 0.753101650 0.461163510
0.640163410 0.753292700 0.283077300
0.684481920 0.803383870 0.491938650
0.641198570 0.418581070 0.328228130
0.668997620 0.403232270 0.479985700
0.523052810 0.290225970 0.387576150
0.556605480 0.365100380 0.275257180
0.522741840 0.417526880 0.557266850
0.542444560 0.298600050 0.561396410
0.601379750 0.435486830 0.651649560
0.622110420 0.357659870 0.649947390
0.624369410 0.270581870 0.272969820
0.609298120 0.221619930 0.358239470
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)
0.22135296 0.52573639 0.33617087
0.27331901 0.39552638 0.28739213
0.14312297 0.45452005 0.23741591
0.64152438 0.64148684 0.47656266
0.54794296 0.58384770 0.48844620
0.58895666 0.77710180 0.47629206
0.27525654 0.48873526 0.29434020
0.17472433 0.53421225 0.25518786
0.36635342 0.53817324 0.36996439
0.45355171 0.47268449 0.36596512
0.38065729 0.42008226 0.49556820
0.60248388 0.57770242 0.43194932
0.63685062 0.72737421 0.43133495
0.62983677 0.42300180 0.42482705
0.56471671 0.32208816 0.35449658
0.55966366 0.36793859 0.54971004
0.28782238 0.52159685 0.19639900
0.31489799 0.50939029 0.36540377
0.19918860 0.56029939 0.16098285
0.13931016 0.59521335 0.28224869
0.59606835 0.58505690 0.32209043
0.61994075 0.50130868 0.45261576
0.63236690 0.71583965 0.32104807
0.68427421 0.76867673 0.44708224
0.40020715 0.47403976 0.41161389
0.35174621 0.45861022 0.58101187
0.46858955 0.55590787 0.36236863
0.58434142 0.37149933 0.44347488
0.59511048 0.38680207 0.63622374
0.59970724 0.25927576 0.31694691
0.20973947 0.49713036 0.39462698
0.22923824 0.57655829 0.36026854
0.26234910 0.54195153 0.16570687
0.26813624 0.37248257 0.35320626
0.30503124 0.37644657 0.26061667
0.24653494 0.37849016 0.24265271
0.11659784 0.46075106 0.18737297
0.12756776 0.43682961 0.29961633
0.16548362 0.41464445 0.21383023
0.18059532 0.58319015 0.11768294
0.11090579 0.58281730 0.30828332
0.38282377 0.55779117 0.28021384
0.36570787 0.59681915 0.43161434
0.47976415 0.42371762 0.42163024
0.45730448 0.45177170 0.26959016
0.34943830 0.37120789 0.45484288
0.42063395 0.38661039 0.53400651
0.32024346 0.47519852 0.56931826
0.36791396 0.48919750 0.62453346
0.49713046 0.56612381 0.32762368
0.47019979 0.57739802 0.42379520
0.63499940 0.64148089 0.54897907
0.67539905 0.62250589 0.46446513
0.60877964 0.62646262 0.29744754
0.54659988 0.57592317 0.56116053
0.53182823 0.54064261 0.45663770
0.53000742 0.63077223 0.47010600
0.58818810 0.82752892 0.44691918
0.59097437 0.78273677 0.54923017
0.55683283 0.75310165 0.46116351
0.64016341 0.75329270 0.28307730
0.68448192 0.80338387 0.49193865
0.64119857 0.41858107 0.32822813
0.66899762 0.40323227 0.47998570
0.52305281 0.29022597 0.38757615
0.55660548 0.36510038 0.27525718
0.52274184 0.41752688 0.55726685
0.54244456 0.29860005 0.56139641
0.60137975 0.43548683 0.65164956
0.62211042 0.35765987 0.64994739
0.62436941 0.27058187 0.27296982
0.60929812 0.22161993 0.35823947
position of ions in cartesian coordinates (Angst):
6.64058880 10.51472780 5.04256305
8.19957030 7.91052760 4.31088195
4.29368910 9.09040100 3.56123865
19.24573140 12.82973680 7.14843990
16.43828880 11.67695400 7.32669300
17.66869980 15.54203600 7.14438090
8.25769620 9.77470520 4.41510300
5.24172990 10.68424500 3.82781790
10.99060260 10.76346480 5.54946585
13.60655130 9.45368980 5.48947680
11.41971870 8.40164520 7.43352300
18.07451640 11.55404840 6.47923980
19.10551860 14.54748420 6.47002425
18.89510310 8.46003600 6.37240575
16.94150130 6.44176320 5.31744870
16.78990980 7.35877180 8.24565060
8.63467140 10.43193700 2.94598500
9.44693970 10.18780580 5.48105655
5.97565800 11.20598780 2.41474275
4.17930480 11.90426700 4.23373035
17.88205050 11.70113800 4.83135645
18.59822250 10.02617360 6.78923640
18.97100700 14.31679300 4.81572105
20.52822630 15.37353460 6.70623360
12.00621450 9.48079520 6.17420835
10.55238630 9.17220440 8.71517805
14.05768650 11.11815740 5.43552945
17.53024260 7.42998660 6.65212320
17.85331440 7.73604140 9.54335610
17.99121720 5.18551520 4.75420365
6.29218410 9.94260720 5.91940470
6.87714720 11.53116580 5.40402810
7.87047300 10.83903060 2.48560305
8.04408720 7.44965140 5.29809390
9.15093720 7.52893140 3.90925005
7.39604820 7.56980320 3.63979065
3.49793520 9.21502120 2.81059455
3.82703280 8.73659220 4.49424495
4.96450860 8.29288900 3.20745345
5.41785960 11.66380300 1.76524410
3.32717370 11.65634600 4.62424980
11.48471310 11.15582340 4.20320760
10.97123610 11.93638300 6.47421510
14.39292450 8.47435240 6.32445360
13.71913440 9.03543400 4.04385240
10.48314900 7.42415780 6.82264320
12.61901850 7.73220780 8.01009765
9.60730380 9.50397040 8.53977390
11.03741880 9.78395000 9.36800190
14.91391380 11.32247620 4.91435520
14.10599370 11.54796040 6.35692800
19.04998200 12.82961780 8.23468605
20.26197150 12.45011780 6.96697695
18.26338920 12.52925240 4.46171310
16.39799640 11.51846340 8.41740795
15.95484690 10.81285220 6.84956550
15.90022260 12.61544460 7.05159000
17.64564300 16.55057840 6.70378770
17.72923110 15.65473540 8.23845255
16.70498490 15.06203300 6.91745265
19.20490230 15.06585400 4.24615950
20.53445760 16.06767740 7.37907975
19.23595710 8.37162140 4.92342195
20.06992860 8.06464540 7.19978550
15.69158430 5.80451940 5.81364225
16.69816440 7.30200760 4.12885770
15.68225520 8.35053760 8.35900275
16.27333680 5.97200100 8.42094615
18.04139250 8.70973660 9.77474340
18.66331260 7.15319740 9.74921085
18.73108230 5.41163740 4.09454730
18.27894360 4.43239860 5.37359205
--------------------------------------------------------------------------------------------------------
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 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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 1434 (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) : 0.1450581E+04 (-0.4424358E+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 = 15316.43845403
-Hartree energ DENC = -20832.28311635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.41993498
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01672246
eigenvalues EBANDS = -1103.82721679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.58128560 eV
energy without entropy = 1450.59800806 energy(sigma->0) = 1450.58685976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1221740E+04 (-0.1146241E+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 = 15316.43845403
-Hartree energ DENC = -20832.28311635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.41993498
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05024029
eigenvalues EBANDS = -2325.63461986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 228.84084528 eV
energy without entropy = 228.79060498 energy(sigma->0) = 228.82409851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5893433E+03 (-0.5857476E+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 = 15316.43845403
-Hartree energ DENC = -20832.28311635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.41993498
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02617466
eigenvalues EBANDS = -2914.95385832
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.50245882 eV
energy without entropy = -360.52863347 energy(sigma->0) = -360.51118370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7218789E+02 (-0.7190187E+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 = 15316.43845403
-Hartree energ DENC = -20832.28311635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.41993498
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03380747
eigenvalues EBANDS = -2987.14937895
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.69034663 eV
energy without entropy = -432.72415410 energy(sigma->0) = -432.70161579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1649149E+01 (-0.1646430E+01)
number of electron 184.0000064 magnetization
augmentation part 8.2731596 magnetization
Broyden mixing:
rms(total) = 0.42606E+01 rms(broyden)= 0.42582E+01
rms(prec ) = 0.44200E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15316.43845403
-Hartree energ DENC = -20832.28311635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.41993498
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03416008
eigenvalues EBANDS = -2988.79888074
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.33949582 eV
energy without entropy = -434.37365590 energy(sigma->0) = -434.35088251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4569873E+02 (-0.1475917E+02)
number of electron 184.0000057 magnetization
augmentation part 6.3811418 magnetization
Broyden mixing:
rms(total) = 0.20796E+01 rms(broyden)= 0.20789E+01
rms(prec ) = 0.21177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1523
1.1523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15316.43845403
-Hartree energ DENC = -21259.87094205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.60590545
PAW double counting = 10133.68643817 -9988.18950337
entropy T*S EENTRO = 0.03689294
eigenvalues EBANDS = -2535.58971805
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.64076730 eV
energy without entropy = -388.67766024 energy(sigma->0) = -388.65306495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3430045E+01 (-0.1300343E+01)
number of electron 184.0000057 magnetization
augmentation part 6.0923531 magnetization
Broyden mixing:
rms(total) = 0.10391E+01 rms(broyden)= 0.10389E+01
rms(prec ) = 0.10641E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2901
1.2901 1.2901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15316.43845403
-Hartree energ DENC = -21402.65132176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.74170575
PAW double counting = 15048.76467373 -14903.99254928
entropy T*S EENTRO = 0.02045042
eigenvalues EBANDS = -2396.77384062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.21072214 eV
energy without entropy = -385.23117257 energy(sigma->0) = -385.21753895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1462867E+01 (-0.1850103E+00)
number of electron 184.0000057 magnetization
augmentation part 6.1855503 magnetization
Broyden mixing:
rms(total) = 0.43037E+00 rms(broyden)= 0.43030E+00
rms(prec ) = 0.45020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4676
2.2598 1.0715 1.0715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15316.43845403
-Hartree energ DENC = -21476.97652562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.70908680
PAW double counting = 17292.46436377 -17147.90631514
entropy T*S EENTRO = 0.04990348
eigenvalues EBANDS = -2324.76852771
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.74785481 eV
energy without entropy = -383.79775829 energy(sigma->0) = -383.76448930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5220427E+00 (-0.1554559E+00)
number of electron 184.0000057 magnetization
augmentation part 6.1621230 magnetization
Broyden mixing:
rms(total) = 0.11170E+00 rms(broyden)= 0.11153E+00
rms(prec ) = 0.13187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3202
2.3329 1.0686 1.0686 0.8108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15316.43845403
-Hartree energ DENC = -21560.17129009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.75306952
PAW double counting = 18946.53918907 -18802.27755114
entropy T*S EENTRO = 0.02765239
eigenvalues EBANDS = -2244.77704151
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22581213 eV
energy without entropy = -383.25346452 energy(sigma->0) = -383.23502960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7449664E-01 (-0.1421150E-01)
number of electron 184.0000057 magnetization
augmentation part 6.1504950 magnetization
Broyden mixing:
rms(total) = 0.89572E-01 rms(broyden)= 0.89539E-01
rms(prec ) = 0.10628E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2631
2.2852 1.2066 0.9179 0.9530 0.9530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15316.43845403
-Hartree energ DENC = -21580.61076607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36186941
PAW double counting = 19065.29186762 -18921.01754651
entropy T*S EENTRO = 0.04239779
eigenvalues EBANDS = -2224.89929735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15131549 eV
energy without entropy = -383.19371328 energy(sigma->0) = -383.16544808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.4280879E-01 (-0.7894410E-02)
number of electron 184.0000057 magnetization
augmentation part 6.1483278 magnetization
Broyden mixing:
rms(total) = 0.60813E-01 rms(broyden)= 0.60742E-01
rms(prec ) = 0.76101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2608
2.1873 1.5946 1.0166 1.0166 0.8750 0.8750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15316.43845403
-Hartree energ DENC = -21593.88959833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.55379069
PAW double counting = 19047.35625176 -18903.02443369
entropy T*S EENTRO = 0.05195309
eigenvalues EBANDS = -2211.83662984
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10850670 eV
energy without entropy = -383.16045979 energy(sigma->0) = -383.12582439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1957891E-01 (-0.2737631E-02)
number of electron 184.0000057 magnetization
augmentation part 6.1454959 magnetization
Broyden mixing:
rms(total) = 0.43415E-01 rms(broyden)= 0.43357E-01
rms(prec ) = 0.57995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2707
2.2406 2.2406 1.1022 1.1022 0.7938 0.7077 0.7077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15316.43845403
-Hartree energ DENC = -21609.04533019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80774842
PAW double counting = 19033.04385245 -18888.66954169
entropy T*S EENTRO = 0.05006898
eigenvalues EBANDS = -2196.95588538
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08892779 eV
energy without entropy = -383.13899677 energy(sigma->0) = -383.10561745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1044941E-01 (-0.5320336E-02)
number of electron 184.0000056 magnetization
augmentation part 6.1439523 magnetization
Broyden mixing:
rms(total) = 0.65040E-01 rms(broyden)= 0.64916E-01
rms(prec ) = 0.75912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2235
2.3104 2.3104 1.0883 1.0883 0.8988 0.8988 0.6792 0.5137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15316.43845403
-Hartree energ DENC = -21624.10939079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.04334334
PAW double counting = 19024.25034210 -18879.83681614
entropy T*S EENTRO = 0.05150708
eigenvalues EBANDS = -2182.15762360
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07847838 eV
energy without entropy = -383.12998546 energy(sigma->0) = -383.09564741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.1660089E-02 (-0.1076197E-01)
number of electron 184.0000057 magnetization
augmentation part 6.1455613 magnetization
Broyden mixing:
rms(total) = 0.50108E-01 rms(broyden)= 0.49859E-01
rms(prec ) = 0.60063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2163
2.6298 2.6298 1.1074 1.1074 0.9341 0.8420 0.8420 0.4270 0.4270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15316.43845403
-Hartree energ DENC = -21630.28849055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12820599
PAW double counting = 19019.74073203 -18875.31960917
entropy T*S EENTRO = 0.05624346
eigenvalues EBANDS = -2176.07405968
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07681829 eV
energy without entropy = -383.13306175 energy(sigma->0) = -383.09556611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) : 0.6029457E-02 (-0.8678752E-03)
number of electron 184.0000056 magnetization
augmentation part 6.1424721 magnetization
Broyden mixing:
rms(total) = 0.15637E-01 rms(broyden)= 0.15555E-01
rms(prec ) = 0.24197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2498
3.1400 2.5033 1.1806 1.1545 1.1545 0.8458 0.8136 0.8136 0.4458 0.4458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15316.43845403
-Hartree energ DENC = -21643.14169177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.31971732
PAW double counting = 19011.14934726 -18866.70714039
entropy T*S EENTRO = 0.05135303
eigenvalues EBANDS = -2163.42253391
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07078884 eV
energy without entropy = -383.12214187 energy(sigma->0) = -383.08790652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8059719E-02 (-0.9308699E-03)
number of electron 184.0000056 magnetization
augmentation part 6.1398594 magnetization
Broyden mixing:
rms(total) = 0.20965E-01 rms(broyden)= 0.20919E-01
rms(prec ) = 0.25838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2630
3.5229 2.5032 1.3546 1.1779 1.1779 0.8412 0.8412 0.7914 0.7914 0.4457
0.4457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15316.43845403
-Hartree energ DENC = -21654.35481605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44476570
PAW double counting = 18996.16161978 -18851.71218180
entropy T*S EENTRO = 0.05043936
eigenvalues EBANDS = -2152.34883517
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07884856 eV
energy without entropy = -383.12928792 energy(sigma->0) = -383.09566168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8910817E-02 (-0.2990120E-03)
number of electron 184.0000056 magnetization
augmentation part 6.1400209 magnetization
Broyden mixing:
rms(total) = 0.12055E-01 rms(broyden)= 0.12043E-01
rms(prec ) = 0.15395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3337
4.0633 2.5368 1.9117 1.2615 1.0379 1.0379 0.7903 0.7903 0.8415 0.8415
0.4456 0.4456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15316.43845403
-Hartree energ DENC = -21662.08844213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48940966
PAW double counting = 18977.45207909 -18832.99477859
entropy T*S EENTRO = 0.05067369
eigenvalues EBANDS = -2144.67686073
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.08775937 eV
energy without entropy = -383.13843306 energy(sigma->0) = -383.10465060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9962626E-02 (-0.2167925E-03)
number of electron 184.0000056 magnetization
augmentation part 6.1406295 magnetization
Broyden mixing:
rms(total) = 0.86323E-02 rms(broyden)= 0.85919E-02
rms(prec ) = 0.10652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3690
4.7549 2.5011 2.3591 1.2266 1.0862 1.0862 0.9145 0.9145 0.7987 0.7987
0.4469 0.4469 0.4633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15316.43845403
-Hartree energ DENC = -21668.27219222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51585151
PAW double counting = 18970.95093547 -18826.49000397
entropy T*S EENTRO = 0.05203054
eigenvalues EBANDS = -2138.53450295
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09772200 eV
energy without entropy = -383.14975254 energy(sigma->0) = -383.11506551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5504944E-02 (-0.9202216E-04)
number of electron 184.0000056 magnetization
augmentation part 6.1410313 magnetization
Broyden mixing:
rms(total) = 0.69201E-02 rms(broyden)= 0.69112E-02
rms(prec ) = 0.82366E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3925
5.4096 2.5186 2.5186 1.1192 1.1192 1.0964 0.9903 0.9903 0.7854 0.7854
0.8129 0.4463 0.4463 0.4559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15316.43845403
-Hartree energ DENC = -21671.17920237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53074249
PAW double counting = 18972.39212416 -18827.93087828
entropy T*S EENTRO = 0.05177116
eigenvalues EBANDS = -2135.64794373
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10322694 eV
energy without entropy = -383.15499810 energy(sigma->0) = -383.12048400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4950714E-02 (-0.2715333E-04)
number of electron 184.0000056 magnetization
augmentation part 6.1404230 magnetization
Broyden mixing:
rms(total) = 0.60072E-02 rms(broyden)= 0.60053E-02
rms(prec ) = 0.70692E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4452
5.8871 2.7207 2.4679 1.3094 1.3094 1.2564 0.7983 0.7983 0.9993 0.9993
0.8942 0.8942 0.4455 0.4455 0.4530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15316.43845403
-Hartree energ DENC = -21672.77942761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53534776
PAW double counting = 18976.51342692 -18832.05310988
entropy T*S EENTRO = 0.05171288
eigenvalues EBANDS = -2134.05628736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10817766 eV
energy without entropy = -383.15989054 energy(sigma->0) = -383.12541529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6478585E-02 (-0.3293347E-04)
number of electron 184.0000056 magnetization
augmentation part 6.1402956 magnetization
Broyden mixing:
rms(total) = 0.25140E-02 rms(broyden)= 0.25077E-02
rms(prec ) = 0.32610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5578
6.9033 3.3303 2.3316 2.3316 0.7942 0.7942 1.0158 1.0158 1.1249 1.1249
1.0749 0.8701 0.8701 0.4456 0.4456 0.4515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15316.43845403
-Hartree energ DENC = -21673.98800306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52738006
PAW double counting = 18982.15449108 -18837.69374313
entropy T*S EENTRO = 0.05153164
eigenvalues EBANDS = -2132.84647247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11465624 eV
energy without entropy = -383.16618789 energy(sigma->0) = -383.13183346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5577122E-02 (-0.4771407E-04)
number of electron 184.0000056 magnetization
augmentation part 6.1399964 magnetization
Broyden mixing:
rms(total) = 0.38814E-02 rms(broyden)= 0.38668E-02
rms(prec ) = 0.43676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5455
7.2055 3.3716 2.3422 2.3422 1.0775 1.0775 0.7997 0.7997 1.1157 1.1157
1.0722 0.9199 0.9199 0.7694 0.4457 0.4457 0.4528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15316.43845403
-Hartree energ DENC = -21674.90553944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51925113
PAW double counting = 18986.67694944 -18842.21602067
entropy T*S EENTRO = 0.05123077
eigenvalues EBANDS = -2131.92626423
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12023337 eV
energy without entropy = -383.17146414 energy(sigma->0) = -383.13731029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1269902E-02 (-0.1027060E-04)
number of electron 184.0000056 magnetization
augmentation part 6.1400818 magnetization
Broyden mixing:
rms(total) = 0.11521E-02 rms(broyden)= 0.11389E-02
rms(prec ) = 0.14367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5644
7.4069 3.6989 2.2173 2.2173 1.7663 1.0966 1.0966 0.7972 0.7972 1.1080
1.1080 1.0396 0.8665 0.8665 0.7317 0.4457 0.4457 0.4537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15316.43845403
-Hartree energ DENC = -21675.04336771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51760056
PAW double counting = 18985.16158329 -18840.70045373
entropy T*S EENTRO = 0.05149614
eigenvalues EBANDS = -2131.78852144
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12150327 eV
energy without entropy = -383.17299941 energy(sigma->0) = -383.13866865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1393400E-02 (-0.7411990E-05)
number of electron 184.0000056 magnetization
augmentation part 6.1400814 magnetization
Broyden mixing:
rms(total) = 0.19482E-02 rms(broyden)= 0.19440E-02
rms(prec ) = 0.22293E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6272
7.8471 4.4390 2.4825 2.4825 1.7473 1.3700 0.7999 0.7999 1.0320 1.0320
1.0277 1.0277 0.8681 0.8681 0.8743 0.8743 0.4457 0.4457 0.4535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15316.43845403
-Hartree energ DENC = -21675.16470316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51581364
PAW double counting = 18984.90893849 -18840.44821776
entropy T*S EENTRO = 0.05157704
eigenvalues EBANDS = -2131.66646455
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12289667 eV
energy without entropy = -383.17447371 energy(sigma->0) = -383.14008901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.8144764E-03 (-0.4106761E-05)
number of electron 184.0000056 magnetization
augmentation part 6.1400801 magnetization
Broyden mixing:
rms(total) = 0.60892E-03 rms(broyden)= 0.60471E-03
rms(prec ) = 0.72199E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6572
8.1571 4.8710 2.5675 2.5675 1.5656 1.5656 1.2317 1.0696 1.0696 1.0685
1.0685 0.7984 0.7984 0.8481 0.8481 0.8515 0.8515 0.4457 0.4457 0.4534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15316.43845403
-Hartree energ DENC = -21675.21141727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51358793
PAW double counting = 18984.85338787 -18840.39250434
entropy T*S EENTRO = 0.05146899
eigenvalues EBANDS = -2131.61839395
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12371114 eV
energy without entropy = -383.17518014 energy(sigma->0) = -383.14086747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3203508E-03 (-0.1058013E-05)
number of electron 184.0000056 magnetization
augmentation part 6.1400703 magnetization
Broyden mixing:
rms(total) = 0.38275E-03 rms(broyden)= 0.37922E-03
rms(prec ) = 0.46225E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6625
8.2252 5.0584 2.6143 2.6143 1.7674 1.7674 1.1796 1.0797 1.0797 1.0372
1.0372 0.7991 0.7991 0.8755 0.8755 0.9669 0.9669 0.8247 0.4457 0.4457
0.4535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15316.43845403
-Hartree energ DENC = -21675.23991094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51310455
PAW double counting = 18984.72897052 -18840.26803428
entropy T*S EENTRO = 0.05142693
eigenvalues EBANDS = -2131.58974791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12403149 eV
energy without entropy = -383.17545843 energy(sigma->0) = -383.14117381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2028450E-03 (-0.6784099E-06)
number of electron 184.0000056 magnetization
augmentation part 6.1400671 magnetization
Broyden mixing:
rms(total) = 0.22170E-03 rms(broyden)= 0.22156E-03
rms(prec ) = 0.27625E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7075
8.4469 5.4626 2.9604 2.5936 1.7742 1.7742 1.4142 1.4142 1.1692 1.1692
1.0169 1.0169 0.7986 0.7986 0.8727 0.8727 0.9199 0.9199 0.8243 0.4457
0.4457 0.4535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15316.43845403
-Hartree energ DENC = -21675.25856624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51322534
PAW double counting = 18984.52604572 -18840.06516777
entropy T*S EENTRO = 0.05143656
eigenvalues EBANDS = -2131.57136758
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12423434 eV
energy without entropy = -383.17567090 energy(sigma->0) = -383.14137986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1150424E-03 (-0.4045446E-06)
number of electron 184.0000056 magnetization
augmentation part 6.1400630 magnetization
Broyden mixing:
rms(total) = 0.14404E-03 rms(broyden)= 0.14366E-03
rms(prec ) = 0.18071E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7343
8.5195 5.9034 3.3875 2.4720 2.2149 1.5017 1.5017 1.3648 1.3648 0.7987
0.7987 1.1470 1.0580 1.0580 0.8964 0.8964 0.9699 0.9699 0.8607 0.8607
0.4457 0.4457 0.4535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15316.43845403
-Hartree energ DENC = -21675.27894648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51334791
PAW double counting = 18984.43053259 -18839.96969632
entropy T*S EENTRO = 0.05145061
eigenvalues EBANDS = -2131.55119732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12434938 eV
energy without entropy = -383.17579999 energy(sigma->0) = -383.14149959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5220514E-04 (-0.2317986E-06)
number of electron 184.0000056 magnetization
augmentation part 6.1400520 magnetization
Broyden mixing:
rms(total) = 0.12935E-03 rms(broyden)= 0.12931E-03
rms(prec ) = 0.15213E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7573
8.5997 6.1422 3.6808 2.4821 2.4821 1.5481 1.5481 1.4994 1.4994 1.1205
1.0976 1.0976 1.0173 1.0173 0.7987 0.7987 0.8799 0.8799 0.9014 0.9014
0.8383 0.4457 0.4457 0.4535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15316.43845403
-Hartree energ DENC = -21675.29240543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51351640
PAW double counting = 18984.43243179 -18839.97161678
entropy T*S EENTRO = 0.05145029
eigenvalues EBANDS = -2131.53793749
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12440159 eV
energy without entropy = -383.17585188 energy(sigma->0) = -383.14155168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2519245E-04 (-0.1208459E-06)
number of electron 184.0000056 magnetization
augmentation part 6.1400541 magnetization
Broyden mixing:
rms(total) = 0.82907E-04 rms(broyden)= 0.82827E-04
rms(prec ) = 0.97464E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7989
8.6849 6.5517 4.1654 2.5853 2.5853 1.8234 1.8234 1.4166 1.4166 1.2341
1.2341 0.7987 0.7987 0.9960 0.9960 1.0401 1.0401 0.8885 0.8885 0.9244
0.8946 0.8421 0.4457 0.4457 0.4535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15316.43845403
-Hartree energ DENC = -21675.29756178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51339918
PAW double counting = 18984.38276012 -18839.92190836
entropy T*S EENTRO = 0.05144622
eigenvalues EBANDS = -2131.53272179
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12442678 eV
energy without entropy = -383.17587300 energy(sigma->0) = -383.14157552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1621640E-04 (-0.8127598E-07)
number of electron 184.0000056 magnetization
augmentation part 6.1400641 magnetization
Broyden mixing:
rms(total) = 0.59303E-04 rms(broyden)= 0.59113E-04
rms(prec ) = 0.65839E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7863
8.7654 6.6708 4.3564 2.7165 2.4799 1.4017 1.4017 1.6053 1.6053 1.3217
1.3217 0.7987 0.7987 1.1322 1.1322 1.0113 1.0113 0.8844 0.8844 1.1037
0.9665 0.8731 0.8554 0.4457 0.4457 0.4535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15316.43845403
-Hartree energ DENC = -21675.30165132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51331336
PAW double counting = 18984.39381232 -18839.93294032
entropy T*S EENTRO = 0.05144319
eigenvalues EBANDS = -2131.52857985
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12444300 eV
energy without entropy = -383.17588619 energy(sigma->0) = -383.14159073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4094027E-05 (-0.2956548E-07)
number of electron 184.0000056 magnetization
augmentation part 6.1400641 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15316.43845403
-Hartree energ DENC = -21675.30534676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.51339629
PAW double counting = 18984.44069856 -18839.97984658
entropy T*S EENTRO = 0.05144343
eigenvalues EBANDS = -2131.52495165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12444709 eV
energy without entropy = -383.17589052 energy(sigma->0) = -383.14159490
--------------------------------------------------------------------------------------------------------
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 -57.5423 2 -57.3910 3 -57.9399 4 -57.6450 5 -57.5402
6 -58.0711 7 -93.0137 8 -93.4864 9 -92.9799 10 -92.7266
11 -92.7686 12 -93.1455 13 -93.6038 14 -93.1316 15 -92.8295
16 -92.7598 17 -79.3256 18 -79.6575 19 -80.4022 20 -80.2099
21 -79.5867 22 -79.7953 23 -80.5306 24 -80.3114 25 -71.9324
26 -72.2302 27 -72.1587 28 -71.9353 29 -72.1523 30 -72.3044
31 -41.6684 32 -41.5733 33 -43.3695 34 -41.1862 35 -41.1402
36 -41.2465 37 -41.7365 38 -41.7728 39 -41.7052 40 -44.7185
41 -44.6508 42 -39.6608 43 -39.7202 44 -39.7099 45 -39.6169
46 -39.7435 47 -39.8195 48 -42.9271 49 -42.9406 50 -42.7844
51 -42.9007 52 -41.8342 53 -41.7508 54 -43.5710 55 -41.4228
56 -41.4439 57 -41.4205 58 -41.8639 59 -41.8816 60 -41.8275
61 -44.8582 62 -44.7837 63 -39.9520 64 -39.8267 65 -39.8623
66 -39.8524 67 -39.7045 68 -39.7968 69 -42.8937 70 -42.8887
71 -43.0225 72 -43.0419
E-fermi : -5.1724 XC(G=0): -1.0198 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1031 2.00000
2 -24.9727 2.00000
3 -24.5594 2.00000
4 -24.4138 2.00000
5 -24.1721 2.00000
6 -24.0271 2.00000
7 -23.6459 2.00000
8 -23.4918 2.00000
9 -20.5887 2.00000
10 -20.4986 2.00000
11 -20.3377 2.00000
12 -20.3113 2.00000
13 -19.5402 2.00000
14 -19.4741 2.00000
15 -17.3700 2.00000
16 -17.1962 2.00000
17 -16.8916 2.00000
18 -16.6660 2.00000
19 -16.4422 2.00000
20 -16.2415 2.00000
21 -13.7316 2.00000
22 -13.5563 2.00000
23 -13.3950 2.00000
24 -13.1802 2.00000
25 -12.7729 2.00000
26 -12.7557 2.00000
27 -12.5868 2.00000
28 -12.4753 2.00000
29 -12.2755 2.00000
30 -12.0482 2.00000
31 -11.7172 2.00000
32 -11.5478 2.00000
33 -11.4295 2.00000
34 -11.3516 2.00000
35 -11.3063 2.00000
36 -11.2587 2.00000
37 -10.5635 2.00000
38 -10.5000 2.00000
39 -10.3276 2.00000
40 -10.1497 2.00000
41 -10.0712 2.00000
42 -9.9078 2.00000
43 -9.8908 2.00000
44 -9.7540 2.00000
45 -9.6919 2.00000
46 -9.6550 2.00000
47 -9.5728 2.00000
48 -9.5303 2.00000
49 -9.4750 2.00000
50 -9.3881 2.00000
51 -9.2990 2.00000
52 -9.2269 2.00000
53 -9.1234 2.00000
54 -9.0542 2.00000
55 -9.0338 2.00000
56 -8.8750 2.00000
57 -8.8523 2.00000
58 -8.6696 2.00000
59 -8.6218 2.00000
60 -8.6060 2.00000
61 -8.4997 2.00000
62 -8.3693 2.00000
63 -8.1969 2.00000
64 -8.1663 2.00000
65 -8.1547 2.00000
66 -8.0249 2.00000
67 -7.9161 2.00000
68 -7.8719 2.00000
69 -7.8311 2.00000
70 -7.7557 2.00000
71 -7.5365 2.00000
72 -7.4607 2.00000
73 -7.4407 2.00000
74 -7.3251 2.00000
75 -7.1986 2.00000
76 -7.1348 2.00000
77 -7.0526 2.00000
78 -6.9900 2.00000
79 -6.8910 2.00000
80 -6.8255 2.00000
81 -6.8036 2.00000
82 -6.6738 2.00000
83 -6.6678 2.00000
84 -6.5010 2.00000
85 -6.0979 2.00000
86 -6.0478 2.00000
87 -5.8879 2.00001
88 -5.8242 2.00004
89 -5.4206 2.07084
90 -5.3765 2.05429
91 -5.3384 1.99464
92 -5.3018 1.88019
93 -0.8371 -0.00000
94 -0.7422 -0.00000
95 -0.4033 -0.00000
96 -0.2792 -0.00000
97 -0.1914 -0.00000
98 -0.1062 -0.00000
99 -0.0252 -0.00000
100 0.0144 -0.00000
101 0.1661 0.00000
102 0.2429 0.00000
103 0.2674 0.00000
104 0.3441 0.00000
105 0.3874 0.00000
106 0.4168 0.00000
107 0.5183 0.00000
108 0.5655 0.00000
109 0.5767 0.00000
110 0.6224 0.00000
111 0.6697 0.00000
112 0.6780 0.00000
113 0.7018 0.00000
114 0.7225 0.00000
115 0.7657 0.00000
116 0.7984 0.00000
117 0.8132 0.00000
118 0.8313 0.00000
119 0.8518 0.00000
120 0.8847 0.00000
121 0.9111 0.00000
122 0.9351 0.00000
123 0.9780 0.00000
124 1.0550 0.00000
125 1.0758 0.00000
126 1.0912 0.00000
127 1.1208 0.00000
128 1.1462 0.00000
129 1.1616 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 0.004
13.533 17.995 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.314 0.001 -0.003 8.442 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.437 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.430
-0.004 -0.006 8.442 -0.003 0.005 -18.654 0.005 -0.010
-0.010 -0.013 -0.003 8.437 -0.002 0.005 -18.645 0.003
0.004 0.005 0.005 -0.002 8.430 -0.010 0.003 -18.632
total augmentation occupancy for first ion, spin component: 1
7.249 -3.071 0.100 0.200 -0.040 0.015 0.031 -0.007
-3.071 1.328 -0.076 -0.158 0.039 -0.008 -0.017 0.004
0.100 -0.076 1.591 -0.001 -0.005 0.137 -0.003 0.006
0.200 -0.158 -0.001 1.587 0.001 -0.003 0.131 -0.002
-0.040 0.039 -0.005 0.001 1.601 0.005 -0.002 0.124
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
-0.007 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 4782.98746 4662.66559 5870.77268 704.76929 -481.67495 1201.79544
Hartree 6740.68308 6789.03208 8145.59458 616.96297 -412.05864 1166.39581
E(xc) -723.95565 -724.40988 -724.17704 0.17940 -0.29442 -0.05290
Local -13512.39300-13441.34685-15987.13062 -1317.28723 873.35256 -2372.72001
n-local -65.27875 -61.40314 -63.79772 -0.41061 0.02071 -2.01515
augment 10.83062 10.09955 10.00812 -0.31021 1.39047 0.02156
Kinetic 2748.07095 2741.89819 2724.16072 -1.58787 19.57210 8.59521
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2925432 -10.7017233 -11.8065336 2.3157473 0.3078263 2.0199642
in kB -1.1201967 -1.9051176 -2.1017956 0.4122486 0.0547991 0.3595934
external PRESSURE = -1.7090366 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.639E+02 0.184E+03 0.283E+02 -.636E+02 -.181E+03 -.280E+02 -.319E+00 -.306E+01 -.271E+00 -.309E-04 -.521E-04 -.375E-04
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0.877E+02 -.193E+02 -.264E+02 -.945E+02 0.216E+02 0.252E+02 0.674E+01 -.226E+01 0.121E+01 -.129E-03 0.496E-04 -.394E-05
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0.107E+02 -.874E+01 -.855E+02 -.108E+02 0.805E+01 0.906E+02 0.270E+00 0.807E+00 -.528E+01 0.177E-04 0.811E-05 -.105E-04
0.282E+02 0.287E+02 -.418E+00 -.310E+02 -.329E+02 -.168E+01 0.237E+01 0.431E+01 0.234E+01 0.341E-04 0.207E-05 -.685E-05
0.395E+02 -.673E+02 -.892E+01 -.418E+02 0.712E+02 0.787E+01 0.245E+01 -.432E+01 0.125E+01 0.225E-04 -.138E-04 0.216E-05
0.105E+02 -.829E+02 0.142E+02 -.106E+02 0.878E+02 -.163E+02 0.174E+00 -.493E+01 0.213E+01 0.433E-05 -.139E-05 0.353E-07
0.333E+01 -.368E+02 -.736E+02 -.310E+01 0.373E+02 0.789E+02 -.221E+00 -.569E+00 -.533E+01 0.824E-05 -.141E-04 0.621E-04
0.613E+02 -.168E+02 -.114E-01 -.660E+02 0.145E+02 -.110E+01 0.476E+01 0.231E+01 0.110E+01 -.182E-04 -.340E-04 0.140E-05
-.360E+02 -.897E+02 0.875E+02 0.380E+02 0.960E+02 -.926E+02 -.200E+01 -.630E+01 0.506E+01 0.749E-05 -.125E-04 -.323E-04
-.381E+02 -.908E+02 -.717E+02 0.384E+02 0.970E+02 0.776E+02 -.303E+00 -.605E+01 -.578E+01 -.107E-04 -.758E-05 0.372E-04
-.489E+02 0.154E+02 0.524E+02 0.496E+02 -.156E+02 -.554E+02 -.722E+00 0.124E+00 0.301E+01 -.898E-05 -.440E-04 0.213E-04
-.737E+02 0.262E+02 -.192E+02 0.762E+02 -.270E+02 0.210E+02 -.243E+01 0.804E+00 -.173E+01 -.217E-04 -.303E-04 -.368E-04
0.353E+02 0.474E+02 0.129E+01 -.380E+02 -.488E+02 -.285E+00 0.264E+01 0.134E+01 -.100E+01 0.833E-04 -.419E-05 -.149E-04
0.455E+01 0.315E+01 0.548E+02 -.510E+01 -.133E+01 -.573E+02 0.540E+00 -.180E+01 0.250E+01 0.573E-04 -.523E-04 0.492E-04
0.309E+02 -.481E+00 -.321E+02 -.332E+02 0.250E+01 0.324E+02 0.232E+01 -.203E+01 -.235E+00 0.506E-04 -.217E-04 -.415E-04
0.159E+02 0.599E+02 -.259E+02 -.170E+02 -.628E+02 0.263E+02 0.111E+01 0.286E+01 -.394E+00 0.397E-04 -.326E-06 -.702E-04
-.304E+02 -.571E+02 -.569E+02 0.317E+02 0.639E+02 0.586E+02 -.125E+01 -.684E+01 -.170E+01 0.200E-04 0.412E-04 -.282E-04
-.777E+02 0.580E+02 -.460E+02 0.832E+02 -.620E+02 0.475E+02 -.562E+01 0.412E+01 -.152E+01 0.495E-04 -.349E-04 -.487E-04
-.718E+02 0.121E+02 0.652E+02 0.770E+02 -.105E+02 -.700E+02 -.517E+01 -.157E+01 0.476E+01 -.134E-03 -.113E-04 0.150E-03
-.365E+02 0.841E+02 -.327E+02 0.385E+02 -.896E+02 0.371E+02 -.196E+01 0.539E+01 -.433E+01 -.551E-04 0.182E-03 -.988E-04
-----------------------------------------------------------------------------------------------
0.346E+02 -.553E+02 -.325E+02 -.163E-12 0.853E-13 -.220E-12 -.345E+02 0.553E+02 0.325E+02 0.117E-02 -.181E-02 -.196E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.64059 10.51473 5.04256 -0.012918 -0.008567 -0.020316
8.19957 7.91053 4.31088 0.000227 -0.014193 0.003605
4.29369 9.09040 3.56124 0.004283 0.005943 -0.007138
19.24573 12.82974 7.14844 -0.004160 -0.166983 0.021911
16.43829 11.67695 7.32669 -0.283348 0.178738 -0.111854
17.66870 15.54204 7.14438 0.008643 -0.013239 0.007744
8.25770 9.77471 4.41510 -0.066691 -0.015249 -0.027911
5.24173 10.68425 3.82782 -0.028823 0.004800 -0.000197
10.99060 10.76346 5.54947 0.022077 -0.063822 0.000767
13.60655 9.45369 5.48948 -0.168126 -0.327480 -0.287839
11.41972 8.40165 7.43352 0.039860 0.191519 -0.053581
18.07452 11.55405 6.47924 0.000190 -0.088600 -0.146343
19.10552 14.54748 6.47002 0.073429 -0.047926 -0.000699
18.89510 8.46004 6.37241 0.035179 0.190163 0.138978
16.94150 6.44176 5.31745 0.106768 0.012937 0.106634
16.78991 7.35877 8.24565 0.035425 0.041988 0.077202
8.63467 10.43194 2.94598 -0.019916 0.002156 -0.026167
9.44694 10.18781 5.48106 -0.067099 0.042692 0.048340
5.97566 11.20599 2.41474 -0.015765 0.022022 -0.022494
4.17930 11.90427 4.23373 -0.030782 -0.004102 0.020199
17.88205 11.70114 4.83136 0.030517 0.108495 0.179787
18.59822 10.02617 6.78924 0.167614 -0.035350 0.008562
18.97101 14.31679 4.81572 0.019773 0.025633 0.024375
20.52823 15.37353 6.70623 0.067601 0.100292 -0.085681
12.00621 9.48080 6.17421 0.005346 -0.047831 -0.062864
10.55239 9.17220 8.71518 0.084672 -0.098306 -0.091732
14.05769 11.11816 5.43553 0.133789 -0.140137 -0.030918
17.53024 7.42999 6.65212 -0.042779 -0.094949 -0.176845
17.85331 7.73604 9.54336 0.094739 -0.011994 0.059930
17.99122 5.18552 4.75420 -0.080015 0.085806 0.018839
6.29218 9.94261 5.91940 -0.002791 -0.000825 0.005389
6.87715 11.53117 5.40403 0.004649 0.004643 0.000002
7.87047 10.83903 2.48560 0.014255 -0.010106 0.005897
8.04409 7.44965 5.29809 -0.003700 0.001582 -0.004687
9.15094 7.52893 3.90925 -0.007304 0.002236 0.002485
7.39605 7.56980 3.63979 0.003315 0.000157 0.003559
3.49794 9.21502 2.81059 0.003423 0.001870 0.001087
3.82703 8.73659 4.49424 0.000038 0.005476 -0.001107
4.96451 8.29289 3.20745 -0.004697 -0.002306 -0.001177
5.41786 11.66380 1.76524 0.013087 -0.012280 0.021827
3.32717 11.65635 4.62425 0.025777 -0.003046 -0.009824
11.48471 11.15582 4.20321 -0.090940 -0.007517 -0.016592
10.97124 11.93638 6.47422 0.004384 -0.012813 -0.015522
14.39292 8.47435 6.32445 -0.009574 0.187592 -0.123491
13.71913 9.03543 4.04385 -0.137435 -0.092771 0.224547
10.48315 7.42416 6.82264 -0.077961 -0.098765 0.033938
12.61902 7.73221 8.01010 -0.020243 -0.014664 0.013190
9.60730 9.50397 8.53977 -0.030565 0.029555 0.021623
11.03742 9.78395 9.36800 -0.021963 0.002404 -0.006591
14.91391 11.32248 4.91436 -0.085768 0.187775 -0.022090
14.10599 11.54796 6.35693 0.055695 0.214172 -0.035113
19.04998 12.82962 8.23469 0.224016 0.075949 0.015931
20.26197 12.45012 6.96698 0.188493 0.154239 0.098035
18.26339 12.52925 4.46171 -0.099534 -0.102576 0.098692
16.39800 11.51846 8.41741 0.211171 0.109332 -0.166487
15.95485 10.81285 6.84957 -0.431434 0.091933 0.238151
15.90022 12.61544 7.05159 0.165262 -0.485540 0.194299
17.64564 16.55058 6.70379 0.001805 0.008894 -0.008700
17.72923 15.65474 8.23845 0.011923 -0.004095 -0.005548
16.70498 15.06203 6.91745 0.011745 -0.014358 -0.010793
19.20490 15.06585 4.24616 0.001254 0.026342 -0.049596
20.53446 16.06768 7.37908 0.027572 0.113189 0.069515
19.23596 8.37162 4.92342 0.011036 -0.045503 -0.062060
20.06993 8.06465 7.19979 0.020256 -0.060357 -0.017854
15.69158 5.80452 5.81364 -0.031130 -0.020398 0.005237
16.69816 7.30201 4.12886 -0.010012 0.023073 -0.033250
15.68226 8.35054 8.35900 0.000315 -0.008013 0.009143
16.27334 5.97200 8.42095 -0.004856 -0.027815 -0.003525
18.04139 8.70974 9.77474 -0.007098 -0.080576 -0.014743
18.66331 7.15320 9.74921 -0.059374 0.064821 -0.013315
18.73108 5.41164 4.09455 0.019696 0.001436 -0.023946
18.27894 4.43240 5.37359 0.007503 -0.036800 0.019166
-----------------------------------------------------------------------------------
total drift: 0.059526 -0.030189 0.019960
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1244470900 eV
energy without entropy= -383.1758905244 energy(sigma->0) = -383.14159490
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.504 0.017 2.193
3 0.672 1.504 0.017 2.192
4 0.673 1.506 0.013 2.192
5 0.673 1.509 0.017 2.199
6 0.671 1.504 0.017 2.192
7 0.667 0.962 0.335 1.964
8 0.672 0.958 0.318 1.948
9 0.679 0.961 0.267 1.906
10 0.682 0.985 0.237 1.904
11 0.679 0.981 0.233 1.893
12 0.668 0.972 0.342 1.982
13 0.673 0.963 0.321 1.957
14 0.674 0.966 0.274 1.914
15 0.679 0.979 0.233 1.891
16 0.680 0.981 0.238 1.899
17 1.244 2.950 0.010 4.204
18 1.236 2.973 0.005 4.214
19 1.242 2.953 0.010 4.204
20 1.245 2.944 0.010 4.199
21 1.244 2.943 0.010 4.196
22 1.233 2.979 0.004 4.217
23 1.242 2.952 0.010 4.205
24 1.245 2.947 0.011 4.203
25 0.974 2.194 0.006 3.174
26 0.963 2.233 0.014 3.210
27 0.976 2.221 0.015 3.213
28 0.975 2.194 0.006 3.175
29 0.961 2.240 0.014 3.214
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
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 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.150 0.001 0.000 0.150
46 0.153 0.001 0.000 0.153
47 0.151 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 0.159 0.004 0.000 0.164
51 0.162 0.004 0.000 0.166
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.161
54 0.147 0.006 0.000 0.154
55 0.160 0.002 0.000 0.163
56 0.162 0.002 0.000 0.164
57 0.159 0.002 0.000 0.161
58 0.161 0.002 0.000 0.164
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 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.153
66 0.152 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 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.12 55.79 3.04 91.95
total amount of memory used by VASP MPI-rank0 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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): 701.703
User time (sec): 626.854
System time (sec): 74.850
Elapsed time (sec): 702.402
Maximum memory used (kb): 1305028.
Average memory used (kb): N/A
Minor page faults: 376374
Major page faults: 0
Voluntary context switches: 12404