iterations/neb0_image05_iter74_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 13:58:24
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 0.213 0.527 0.323- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.265 0.397 0.275- 36 1.10 34 1.10 35 1.10 7 1.86
3 0.135 0.456 0.224- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.648 0.640 0.490- 53 1.10 52 1.10 13 1.85 12 1.89
5 0.553 0.581 0.497- 56 1.09 55 1.09 57 1.10 12 1.87
6 0.597 0.776 0.489- 60 1.10 58 1.10 59 1.10 13 1.86
7 0.267 0.490 0.281- 18 1.65 17 1.65 2 1.86 1 1.88
8 0.167 0.536 0.242- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.358 0.539 0.357- 43 1.49 42 1.50 18 1.66 25 1.75
10 0.446 0.473 0.354- 45 1.47 44 1.51 25 1.74 27 1.75
11 0.373 0.422 0.483- 47 1.48 46 1.49 26 1.71 25 1.77
12 0.609 0.575 0.444- 22 1.65 21 1.67 5 1.87 4 1.89
13 0.645 0.726 0.444- 24 1.66 23 1.67 4 1.85 6 1.86
14 0.638 0.422 0.439- 64 1.48 63 1.51 22 1.64 28 1.74
15 0.573 0.321 0.369- 65 1.50 66 1.52 30 1.71 28 1.71
16 0.567 0.367 0.562- 67 1.47 68 1.50 28 1.77 29 1.78
17 0.280 0.523 0.183- 33 0.98 7 1.65
18 0.306 0.511 0.353- 7 1.65 9 1.66
19 0.191 0.562 0.148- 40 0.96 8 1.68
20 0.131 0.596 0.270- 41 0.96 8 1.67
21 0.604 0.583 0.334- 54 0.99 12 1.67
22 0.629 0.500 0.466- 14 1.64 12 1.65
23 0.641 0.714 0.334- 61 0.97 13 1.67
24 0.692 0.768 0.459- 62 0.98 13 1.66
25 0.392 0.476 0.398- 10 1.74 9 1.75 11 1.77
26 0.344 0.460 0.567- 49 1.01 48 1.02 11 1.71
27 0.467 0.555 0.356- 51 1.01 50 1.04 10 1.75
28 0.592 0.370 0.455- 15 1.71 14 1.74 16 1.77
29 0.604 0.386 0.651- 69 0.96 70 0.97 16 1.78
30 0.607 0.259 0.330- 72 1.03 71 1.05 15 1.71
31 0.202 0.499 0.382- 1 1.10
32 0.221 0.578 0.347- 1 1.11
33 0.254 0.543 0.153- 17 0.98
34 0.260 0.374 0.340- 2 1.10
35 0.297 0.378 0.248- 2 1.10
36 0.239 0.380 0.230- 2 1.10
37 0.109 0.462 0.174- 3 1.10
38 0.120 0.438 0.287- 3 1.10
39 0.158 0.416 0.201- 3 1.10
40 0.173 0.585 0.105- 19 0.96
41 0.103 0.584 0.296- 20 0.96
42 0.374 0.560 0.267- 9 1.50
43 0.358 0.598 0.419- 9 1.49
44 0.473 0.424 0.410- 10 1.51
45 0.448 0.454 0.260- 10 1.47
46 0.341 0.372 0.442- 11 1.49
47 0.413 0.388 0.520- 11 1.48
48 0.312 0.476 0.556- 26 1.02
49 0.360 0.490 0.611- 26 1.01
50 0.492 0.571 0.314- 27 1.04
51 0.468 0.579 0.415- 27 1.01
52 0.645 0.641 0.563- 4 1.10
53 0.682 0.621 0.477- 4 1.10
54 0.617 0.626 0.311- 21 0.99
55 0.554 0.573 0.569- 5 1.09
56 0.532 0.541 0.470- 5 1.09
57 0.537 0.629 0.483- 5 1.10
58 0.596 0.826 0.460- 6 1.10
59 0.599 0.781 0.562- 6 1.10
60 0.565 0.751 0.474- 6 1.10
61 0.648 0.752 0.296- 23 0.97
62 0.693 0.803 0.505- 24 0.98
63 0.649 0.417 0.341- 14 1.51
64 0.677 0.401 0.492- 14 1.48
65 0.531 0.289 0.400- 15 1.50
66 0.564 0.364 0.288- 15 1.52
67 0.530 0.416 0.569- 16 1.47
68 0.551 0.297 0.574- 16 1.50
69 0.609 0.432 0.664- 29 0.96
70 0.629 0.357 0.662- 29 0.97
71 0.632 0.269 0.285- 30 1.05
72 0.617 0.220 0.371- 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)
0.213412330 0.527101860 0.323209500
0.265305110 0.396717820 0.274632990
0.135095640 0.455896260 0.224432510
0.648497750 0.640329820 0.489632040
0.552873950 0.580955870 0.497182300
0.597215040 0.775555850 0.489206950
0.266869310 0.489781720 0.281150440
0.166632560 0.535655190 0.242245390
0.357947480 0.539077560 0.357352200
0.446029070 0.473080860 0.354492680
0.372671450 0.421922260 0.482953130
0.609084210 0.574951250 0.443787850
0.644882120 0.726276560 0.443918700
0.638095900 0.421863170 0.438609280
0.573471790 0.320954670 0.369181090
0.567024320 0.367067990 0.561626700
0.279883720 0.522613670 0.183363290
0.306106370 0.510832250 0.352843840
0.191014050 0.561918520 0.147812060
0.131098840 0.596406670 0.269665700
0.603897860 0.583373020 0.333741770
0.628752090 0.499878960 0.465973580
0.640648620 0.714441360 0.334081080
0.692021420 0.767947800 0.458927510
0.392306770 0.475594380 0.398080920
0.344025030 0.460423170 0.566981070
0.466533070 0.554755790 0.355988930
0.592235580 0.369928690 0.454764420
0.603953440 0.386153130 0.650609080
0.607003060 0.258570440 0.330373790
0.201764840 0.498584910 0.381772460
0.221356460 0.578106130 0.346908800
0.254492670 0.543193440 0.152588660
0.260145710 0.373875380 0.340427870
0.297023190 0.377759790 0.248030020
0.238589860 0.379822590 0.229917710
0.108551090 0.462123780 0.174242490
0.119552660 0.438261960 0.286853340
0.157589140 0.416006260 0.200851940
0.172557590 0.584715190 0.104973270
0.102947730 0.583866250 0.295705830
0.374106420 0.559662660 0.266602860
0.357847200 0.597783090 0.418561520
0.472901080 0.424140510 0.409738760
0.448264290 0.453905090 0.259806560
0.341451360 0.372435230 0.442380750
0.412505160 0.388393160 0.520433640
0.312165240 0.476266840 0.556087690
0.360176190 0.490199390 0.610903590
0.491941660 0.570818990 0.314158300
0.468436470 0.579378090 0.414638150
0.644735680 0.641231820 0.562777320
0.682368410 0.621495370 0.477209470
0.616609320 0.625650760 0.311009630
0.554190070 0.573384960 0.569211140
0.531792570 0.541411300 0.470282230
0.536529440 0.629311900 0.483308970
0.596391260 0.825744880 0.459600610
0.599129330 0.781242350 0.562044380
0.565311320 0.751321610 0.473889740
0.648146880 0.751974470 0.295949880
0.692682920 0.802732910 0.505046740
0.649362260 0.416951810 0.340588730
0.677038860 0.400837050 0.492498370
0.531037790 0.289245450 0.400422800
0.564428960 0.363992050 0.287761680
0.530459050 0.415668740 0.569154010
0.550699480 0.296840830 0.574155620
0.609180260 0.432403680 0.664219780
0.629408670 0.357317680 0.662475360
0.632428940 0.269369730 0.284782070
0.616792430 0.219848260 0.371014620
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)
0.21341233 0.52710186 0.32320950
0.26530511 0.39671782 0.27463299
0.13509564 0.45589626 0.22443251
0.64849775 0.64032982 0.48963204
0.55287395 0.58095587 0.49718230
0.59721504 0.77555585 0.48920695
0.26686931 0.48978172 0.28115044
0.16663256 0.53565519 0.24224539
0.35794748 0.53907756 0.35735220
0.44602907 0.47308086 0.35449268
0.37267145 0.42192226 0.48295313
0.60908421 0.57495125 0.44378785
0.64488212 0.72627656 0.44391870
0.63809590 0.42186317 0.43860928
0.57347179 0.32095467 0.36918109
0.56702432 0.36706799 0.56162670
0.27988372 0.52261367 0.18336329
0.30610637 0.51083225 0.35284384
0.19101405 0.56191852 0.14781206
0.13109884 0.59640667 0.26966570
0.60389786 0.58337302 0.33374177
0.62875209 0.49987896 0.46597358
0.64064862 0.71444136 0.33408108
0.69202142 0.76794780 0.45892751
0.39230677 0.47559438 0.39808092
0.34402503 0.46042317 0.56698107
0.46653307 0.55475579 0.35598893
0.59223558 0.36992869 0.45476442
0.60395344 0.38615313 0.65060908
0.60700306 0.25857044 0.33037379
0.20176484 0.49858491 0.38177246
0.22135646 0.57810613 0.34690880
0.25449267 0.54319344 0.15258866
0.26014571 0.37387538 0.34042787
0.29702319 0.37775979 0.24803002
0.23858986 0.37982259 0.22991771
0.10855109 0.46212378 0.17424249
0.11955266 0.43826196 0.28685334
0.15758914 0.41600626 0.20085194
0.17255759 0.58471519 0.10497327
0.10294773 0.58386625 0.29570583
0.37410642 0.55966266 0.26660286
0.35784720 0.59778309 0.41856152
0.47290108 0.42414051 0.40973876
0.44826429 0.45390509 0.25980656
0.34145136 0.37243523 0.44238075
0.41250516 0.38839316 0.52043364
0.31216524 0.47626684 0.55608769
0.36017619 0.49019939 0.61090359
0.49194166 0.57081899 0.31415830
0.46843647 0.57937809 0.41463815
0.64473568 0.64123182 0.56277732
0.68236841 0.62149537 0.47720947
0.61660932 0.62565076 0.31100963
0.55419007 0.57338496 0.56921114
0.53179257 0.54141130 0.47028223
0.53652944 0.62931190 0.48330897
0.59639126 0.82574488 0.45960061
0.59912933 0.78124235 0.56204438
0.56531132 0.75132161 0.47388974
0.64814688 0.75197447 0.29594988
0.69268292 0.80273291 0.50504674
0.64936226 0.41695181 0.34058873
0.67703886 0.40083705 0.49249837
0.53103779 0.28924545 0.40042280
0.56442896 0.36399205 0.28776168
0.53045905 0.41566874 0.56915401
0.55069948 0.29684083 0.57415562
0.60918026 0.43240368 0.66421978
0.62940867 0.35731768 0.66247536
0.63242894 0.26936973 0.28478207
0.61679243 0.21984826 0.37101462
position of ions in cartesian coordinates (Angst):
6.40236990 10.54203720 4.84814250
7.95915330 7.93435640 4.11949485
4.05286920 9.11792520 3.36648765
19.45493250 12.80659640 7.34448060
16.58621850 11.61911740 7.45773450
17.91645120 15.51111700 7.33810425
8.00607930 9.79563440 4.21725660
4.99897680 10.71310380 3.63368085
10.73842440 10.78155120 5.36028300
13.38087210 9.46161720 5.31739020
11.18014350 8.43844520 7.24429695
18.27252630 11.49902500 6.65681775
19.34646360 14.52553120 6.65878050
19.14287700 8.43726340 6.57913920
17.20415370 6.41909340 5.53771635
17.01072960 7.34135980 8.42440050
8.39651160 10.45227340 2.75044935
9.18319110 10.21664500 5.29265760
5.73042150 11.23837040 2.21718090
3.93296520 11.92813340 4.04498550
18.11693580 11.66746040 5.00612655
18.86256270 9.99757920 6.98960370
19.21945860 14.28882720 5.01121620
20.76064260 15.35895600 6.88391265
11.76920310 9.51188760 5.97121380
10.32075090 9.20846340 8.50471605
13.99599210 11.09511580 5.33983395
17.76706740 7.39857380 6.82146630
18.11860320 7.72306260 9.75913620
18.21009180 5.17140880 4.95560685
6.05294520 9.97169820 5.72658690
6.64069380 11.56212260 5.20363200
7.63478010 10.86386880 2.28882990
7.80437130 7.47750760 5.10641805
8.91069570 7.55519580 3.72045030
7.15769580 7.59645180 3.44876565
3.25653270 9.24247560 2.61363735
3.58657980 8.76523920 4.30280010
4.72767420 8.32012520 3.01277910
5.17672770 11.69430380 1.57459905
3.08843190 11.67732500 4.43558745
11.22319260 11.19325320 3.99904290
10.73541600 11.95566180 6.27842280
14.18703240 8.48281020 6.14608140
13.44792870 9.07810180 3.89709840
10.24354080 7.44870460 6.63571125
12.37515480 7.76786320 7.80650460
9.36495720 9.52533680 8.34131535
10.80528570 9.80398780 9.16355385
14.75824980 11.41637980 4.71237450
14.05309410 11.58756180 6.21957225
19.34207040 12.82463640 8.44165980
20.47105230 12.42990740 7.15814205
18.49827960 12.51301520 4.66514445
16.62570210 11.46769920 8.53816710
15.95377710 10.82822600 7.05423345
16.09588320 12.58623800 7.24963455
17.89173780 16.51489760 6.89400915
17.97387990 15.62484700 8.43066570
16.95933960 15.02643220 7.10834610
19.44440640 15.03948940 4.43924820
20.78048760 16.05465820 7.57570110
19.48086780 8.33903620 5.10883095
20.31116580 8.01674100 7.38747555
15.93113370 5.78490900 6.00634200
16.93286880 7.27984100 4.31642520
15.91377150 8.31337480 8.53731015
16.52098440 5.93681660 8.61233430
18.27540780 8.64807360 9.96329670
18.88226010 7.14635360 9.93713040
18.97286820 5.38739460 4.27173105
18.50377290 4.39696520 5.56521930
--------------------------------------------------------------------------------------------------------
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 562998. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7966. 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 2380
Maximum index for augmentation-charges 1416 (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) : 0.1451482E+04 (-0.4421692E+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 = 14612.58222688
-Hartree energ DENC = -20127.42748147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07971998
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01978388
eigenvalues EBANDS = -1103.62234403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1451.48185743 eV
energy without entropy = 1451.46207354 energy(sigma->0) = 1451.47526280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1219523E+04 (-0.1143682E+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 = 14612.58222688
-Hartree energ DENC = -20127.42748147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07971998
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05232200
eigenvalues EBANDS = -2323.17808213
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.95865745 eV
energy without entropy = 231.90633545 energy(sigma->0) = 231.94121678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5934475E+03 (-0.5901479E+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 = 14612.58222688
-Hartree energ DENC = -20127.42748147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07971998
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02365215
eigenvalues EBANDS = -2916.59689047
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.48882074 eV
energy without entropy = -361.51247290 energy(sigma->0) = -361.49670480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7177211E+02 (-0.7152597E+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 = 14612.58222688
-Hartree energ DENC = -20127.42748147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07971998
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04336821
eigenvalues EBANDS = -2988.38871768
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.26093190 eV
energy without entropy = -433.30430011 energy(sigma->0) = -433.27538797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1643642E+01 (-0.1640813E+01)
number of electron 184.0000130 magnetization
augmentation part 8.2976025 magnetization
Broyden mixing:
rms(total) = 0.42709E+01 rms(broyden)= 0.42685E+01
rms(prec ) = 0.44310E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.58222688
-Hartree energ DENC = -20127.42748147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.07971998
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04375891
eigenvalues EBANDS = -2990.03275038
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.90457390 eV
energy without entropy = -434.94833281 energy(sigma->0) = -434.91916020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4617041E+02 (-0.1476784E+02)
number of electron 184.0000107 magnetization
augmentation part 6.4045800 magnetization
Broyden mixing:
rms(total) = 0.20840E+01 rms(broyden)= 0.20832E+01
rms(prec ) = 0.21226E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1524
1.1524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.58222688
-Hartree energ DENC = -20556.04155617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.41091694
PAW double counting = 10133.93807643 -9988.45597458
entropy T*S EENTRO = 0.05714542
eigenvalues EBANDS = -2535.46670133
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.73416079 eV
energy without entropy = -388.79130622 energy(sigma->0) = -388.75320927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3455513E+01 (-0.1417158E+01)
number of electron 184.0000105 magnetization
augmentation part 6.1096748 magnetization
Broyden mixing:
rms(total) = 0.10439E+01 rms(broyden)= 0.10436E+01
rms(prec ) = 0.10690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2845
1.2845 1.2845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.58222688
-Hartree energ DENC = -20699.95790899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.64490828
PAW double counting = 15044.95098746 -14900.20278730
entropy T*S EENTRO = 0.03679175
eigenvalues EBANDS = -2395.57457154
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.27864786 eV
energy without entropy = -385.31543961 energy(sigma->0) = -385.29091178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1454049E+01 (-0.2045600E+00)
number of electron 184.0000108 magnetization
augmentation part 6.2010402 magnetization
Broyden mixing:
rms(total) = 0.45170E+00 rms(broyden)= 0.45158E+00
rms(prec ) = 0.47289E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4366
2.1876 1.0610 1.0610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.58222688
-Hartree energ DENC = -20772.41870658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.59174912
PAW double counting = 17263.93338632 -17119.39836223
entropy T*S EENTRO = 0.05246507
eigenvalues EBANDS = -2325.40906256
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.82459837 eV
energy without entropy = -383.87706345 energy(sigma->0) = -383.84208673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.5179116E+00 (-0.2649846E+00)
number of electron 184.0000106 magnetization
augmentation part 6.1870668 magnetization
Broyden mixing:
rms(total) = 0.15452E+00 rms(broyden)= 0.15427E+00
rms(prec ) = 0.17235E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2914
2.3237 1.0611 1.0611 0.7199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.58222688
-Hartree energ DENC = -20851.01456914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.47382951
PAW double counting = 18857.21870184 -18712.96692998
entropy T*S EENTRO = 0.04018214
eigenvalues EBANDS = -2249.88183357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30668673 eV
energy without entropy = -383.34686886 energy(sigma->0) = -383.32008077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9648632E-01 (-0.2781773E-01)
number of electron 184.0000107 magnetization
augmentation part 6.1686272 magnetization
Broyden mixing:
rms(total) = 0.11204E+00 rms(broyden)= 0.11192E+00
rms(prec ) = 0.12819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1706
2.2861 1.1503 0.8950 0.7607 0.7607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.58222688
-Hartree energ DENC = -20872.98880411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25890884
PAW double counting = 19073.65352141 -18929.41059011
entropy T*S EENTRO = 0.03800180
eigenvalues EBANDS = -2228.58517071
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21020041 eV
energy without entropy = -383.24820221 energy(sigma->0) = -383.22286767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2400719E-01 (-0.9340870E-02)
number of electron 184.0000106 magnetization
augmentation part 6.1665859 magnetization
Broyden mixing:
rms(total) = 0.83136E-01 rms(broyden)= 0.82982E-01
rms(prec ) = 0.98980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1449
2.2503 1.3303 0.9992 0.9992 0.8653 0.4254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.58222688
-Hartree energ DENC = -20881.22584080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37265156
PAW double counting = 19051.48905473 -18907.20854588
entropy T*S EENTRO = 0.04133368
eigenvalues EBANDS = -2220.47877899
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18619322 eV
energy without entropy = -383.22752690 energy(sigma->0) = -383.19997111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2868026E-01 (-0.5056649E-02)
number of electron 184.0000107 magnetization
augmentation part 6.1652597 magnetization
Broyden mixing:
rms(total) = 0.57973E-01 rms(broyden)= 0.57850E-01
rms(prec ) = 0.72834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1324
1.9596 1.9217 1.0906 1.0906 0.7370 0.7370 0.3903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.58222688
-Hartree energ DENC = -20894.48798658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60288509
PAW double counting = 19039.81347799 -18895.48693586
entropy T*S EENTRO = 0.04330862
eigenvalues EBANDS = -2207.46619471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15751296 eV
energy without entropy = -383.20082158 energy(sigma->0) = -383.17194917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1139520E-01 (-0.5147300E-02)
number of electron 184.0000106 magnetization
augmentation part 6.1659060 magnetization
Broyden mixing:
rms(total) = 0.51623E-01 rms(broyden)= 0.51511E-01
rms(prec ) = 0.64858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1085
2.1193 2.1193 1.0965 1.0965 0.7822 0.7822 0.5261 0.3461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.58222688
-Hartree energ DENC = -20907.31895304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80311200
PAW double counting = 19016.61139315 -18872.24931028
entropy T*S EENTRO = 0.05099304
eigenvalues EBANDS = -2194.86728510
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14611776 eV
energy without entropy = -383.19711080 energy(sigma->0) = -383.16311544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1376020E-01 (-0.1249035E-02)
number of electron 184.0000106 magnetization
augmentation part 6.1625404 magnetization
Broyden mixing:
rms(total) = 0.34408E-01 rms(broyden)= 0.34379E-01
rms(prec ) = 0.46142E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2134
2.4342 2.4342 1.2583 1.2583 0.9055 0.9055 0.9296 0.4061 0.3887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.58222688
-Hartree energ DENC = -20918.09460012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00174806
PAW double counting = 19019.63580681 -18875.25638772
entropy T*S EENTRO = 0.05299810
eigenvalues EBANDS = -2184.29585518
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13235756 eV
energy without entropy = -383.18535566 energy(sigma->0) = -383.15002359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1222744E-01 (-0.1048186E-01)
number of electron 184.0000107 magnetization
augmentation part 6.1578536 magnetization
Broyden mixing:
rms(total) = 0.11106E+00 rms(broyden)= 0.11077E+00
rms(prec ) = 0.12295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1432
2.5110 2.5110 1.2378 1.2378 1.0583 1.0583 0.5627 0.5627 0.3462 0.3462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.58222688
-Hartree energ DENC = -20935.12930518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23017626
PAW double counting = 18993.59371019 -18849.18551503
entropy T*S EENTRO = 0.05102160
eigenvalues EBANDS = -2167.52860533
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14458500 eV
energy without entropy = -383.19560660 energy(sigma->0) = -383.16159220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1582075E-01 (-0.6283676E-02)
number of electron 184.0000106 magnetization
augmentation part 6.1584042 magnetization
Broyden mixing:
rms(total) = 0.30279E-01 rms(broyden)= 0.29883E-01
rms(prec ) = 0.36531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1522
2.7360 2.7360 1.2987 1.2987 0.9971 0.9971 0.8676 0.5287 0.5287 0.3771
0.3086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.58222688
-Hartree energ DENC = -20938.61090947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28000790
PAW double counting = 18993.91813305 -18849.50600624
entropy T*S EENTRO = 0.05027159
eigenvalues EBANDS = -2164.08419357
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12876425 eV
energy without entropy = -383.17903585 energy(sigma->0) = -383.14552145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.6848318E-02 (-0.9414014E-03)
number of electron 184.0000106 magnetization
augmentation part 6.1573810 magnetization
Broyden mixing:
rms(total) = 0.21952E-01 rms(broyden)= 0.21895E-01
rms(prec ) = 0.26429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1714
3.3778 2.5302 1.2861 1.2861 1.0045 1.0045 0.8778 0.8778 0.5668 0.5668
0.3847 0.2939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.58222688
-Hartree energ DENC = -20947.57021135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38168011
PAW double counting = 18986.01705307 -18841.59428762
entropy T*S EENTRO = 0.05019348
eigenvalues EBANDS = -2155.24397274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13561257 eV
energy without entropy = -383.18580605 energy(sigma->0) = -383.15234373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6028764E-02 (-0.2405411E-03)
number of electron 184.0000106 magnetization
augmentation part 6.1579901 magnetization
Broyden mixing:
rms(total) = 0.20484E-01 rms(broyden)= 0.20478E-01
rms(prec ) = 0.23988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2403
3.8476 2.5197 1.5435 1.5435 1.1854 1.0572 1.0572 0.7834 0.7834 0.5605
0.5605 0.3827 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.58222688
-Hartree energ DENC = -20952.89646538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41840425
PAW double counting = 18973.74513608 -18829.31511873
entropy T*S EENTRO = 0.04992012
eigenvalues EBANDS = -2149.96745015
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14164133 eV
energy without entropy = -383.19156145 energy(sigma->0) = -383.15828137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1284347E-01 (-0.1904406E-03)
number of electron 184.0000106 magnetization
augmentation part 6.1582890 magnetization
Broyden mixing:
rms(total) = 0.15789E-01 rms(broyden)= 0.15712E-01
rms(prec ) = 0.18040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
4.4793 2.4753 1.6980 1.6980 1.2225 1.0407 1.0407 0.9118 0.9118 0.7785
0.5417 0.5417 0.3846 0.2989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.58222688
-Hartree energ DENC = -20960.37733978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45634025
PAW double counting = 18965.43850900 -18821.00387809
entropy T*S EENTRO = 0.05171705
eigenvalues EBANDS = -2142.54376571
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.15448480 eV
energy without entropy = -383.20620185 energy(sigma->0) = -383.17172382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5984674E-02 (-0.1414010E-03)
number of electron 184.0000106 magnetization
augmentation part 6.1580692 magnetization
Broyden mixing:
rms(total) = 0.53676E-02 rms(broyden)= 0.53418E-02
rms(prec ) = 0.67271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3107
5.0045 2.4325 2.0289 1.6562 1.1626 1.1626 0.9923 0.9923 0.8293 0.8293
0.7998 0.5437 0.5437 0.3845 0.2989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.58222688
-Hartree energ DENC = -20963.79135619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47556195
PAW double counting = 18964.37384781 -18819.93802968
entropy T*S EENTRO = 0.05097554
eigenvalues EBANDS = -2139.15540139
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16046948 eV
energy without entropy = -383.21144501 energy(sigma->0) = -383.17746132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5623274E-02 (-0.6296221E-04)
number of electron 184.0000106 magnetization
augmentation part 6.1576198 magnetization
Broyden mixing:
rms(total) = 0.42971E-02 rms(broyden)= 0.42881E-02
rms(prec ) = 0.52440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3798
5.8139 2.6481 2.5402 1.0727 1.0727 1.3453 1.2101 1.2101 0.9339 0.9339
0.7636 0.7636 0.5427 0.5427 0.3845 0.2989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.58222688
-Hartree energ DENC = -20965.57458229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47850256
PAW double counting = 18966.38043447 -18821.94519955
entropy T*S EENTRO = 0.05109895
eigenvalues EBANDS = -2137.38027936
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.16609275 eV
energy without entropy = -383.21719170 energy(sigma->0) = -383.18312573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4052862E-02 (-0.1659113E-04)
number of electron 184.0000106 magnetization
augmentation part 6.1576236 magnetization
Broyden mixing:
rms(total) = 0.58054E-02 rms(broyden)= 0.58004E-02
rms(prec ) = 0.65190E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4521
6.4702 2.8165 2.4868 1.6806 1.6806 1.3258 1.0255 1.0255 0.8492 0.8492
0.9875 0.8599 0.8599 0.5431 0.5431 0.3846 0.2989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.58222688
-Hartree energ DENC = -20966.90079402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47789201
PAW double counting = 18969.14240554 -18824.70717656
entropy T*S EENTRO = 0.05124284
eigenvalues EBANDS = -2136.05764791
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17014561 eV
energy without entropy = -383.22138846 energy(sigma->0) = -383.18722656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5230588E-02 (-0.3220211E-04)
number of electron 184.0000106 magnetization
augmentation part 6.1576192 magnetization
Broyden mixing:
rms(total) = 0.17854E-02 rms(broyden)= 0.17721E-02
rms(prec ) = 0.21311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5023
7.2567 3.3803 2.2942 2.2942 1.4575 0.9536 0.9536 1.0981 1.0981 1.0642
0.9293 0.9293 0.7814 0.7814 0.5432 0.5432 0.3846 0.2989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.58222688
-Hartree energ DENC = -20967.74586287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46993314
PAW double counting = 18972.83362830 -18828.39842727
entropy T*S EENTRO = 0.05093123
eigenvalues EBANDS = -2135.20951121
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17537620 eV
energy without entropy = -383.22630743 energy(sigma->0) = -383.19235328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1611445E-02 (-0.8002316E-05)
number of electron 184.0000106 magnetization
augmentation part 6.1574357 magnetization
Broyden mixing:
rms(total) = 0.16255E-02 rms(broyden)= 0.16169E-02
rms(prec ) = 0.18394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4801
7.3704 3.3925 2.2144 2.2144 1.4645 1.4645 1.0653 1.0653 0.9775 0.9775
0.8812 0.8812 0.8099 0.7871 0.7871 0.5434 0.5434 0.3846 0.2989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.58222688
-Hartree energ DENC = -20968.10241361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46855487
PAW double counting = 18973.69220411 -18829.25717790
entropy T*S EENTRO = 0.05084171
eigenvalues EBANDS = -2134.85292931
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17698764 eV
energy without entropy = -383.22782936 energy(sigma->0) = -383.19393488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 246
total energy-change (2. order) :-0.4803481E-03 (-0.1938713E-05)
number of electron 184.0000106 magnetization
augmentation part 6.1574030 magnetization
Broyden mixing:
rms(total) = 0.14458E-02 rms(broyden)= 0.14450E-02
rms(prec ) = 0.16842E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5367
7.6344 3.7824 2.2932 2.2932 1.9225 1.2108 1.2108 1.1717 1.1717 1.0146
1.0146 0.9051 0.9051 0.8440 0.7953 0.7953 0.5432 0.5432 0.3846 0.2989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.58222688
-Hartree energ DENC = -20968.14483575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46744526
PAW double counting = 18972.61930886 -18828.18409246
entropy T*S EENTRO = 0.05083259
eigenvalues EBANDS = -2134.81005896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17746799 eV
energy without entropy = -383.22830058 energy(sigma->0) = -383.19441219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1204269E-02 (-0.5106689E-05)
number of electron 184.0000106 magnetization
augmentation part 6.1574507 magnetization
Broyden mixing:
rms(total) = 0.11148E-02 rms(broyden)= 0.11142E-02
rms(prec ) = 0.12594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5567
7.9523 4.2565 2.4110 2.4110 1.6674 1.4764 1.4764 1.0277 1.0277 1.0870
1.0870 0.8396 0.8396 0.8830 0.8830 0.7975 0.7975 0.5433 0.5433 0.3846
0.2989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.58222688
-Hartree energ DENC = -20968.24660001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46550442
PAW double counting = 18972.71146050 -18828.27625795
entropy T*S EENTRO = 0.05083739
eigenvalues EBANDS = -2134.70754909
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17867226 eV
energy without entropy = -383.22950965 energy(sigma->0) = -383.19561806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3806187E-03 (-0.1239165E-05)
number of electron 184.0000106 magnetization
augmentation part 6.1574560 magnetization
Broyden mixing:
rms(total) = 0.59195E-03 rms(broyden)= 0.59103E-03
rms(prec ) = 0.68142E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5816
8.0877 4.5141 2.5216 2.5216 1.6729 1.6729 1.3973 1.3973 1.0498 1.0498
1.0139 1.0139 0.8868 0.8868 0.9464 0.8132 0.7901 0.7901 0.5433 0.5433
0.3846 0.2989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.58222688
-Hartree energ DENC = -20968.28015539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46476259
PAW double counting = 18972.62537837 -18828.19027871
entropy T*S EENTRO = 0.05087052
eigenvalues EBANDS = -2134.67356274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17905288 eV
energy without entropy = -383.22992340 energy(sigma->0) = -383.19600972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2313834E-03 (-0.7957341E-06)
number of electron 184.0000106 magnetization
augmentation part 6.1574490 magnetization
Broyden mixing:
rms(total) = 0.24209E-03 rms(broyden)= 0.23923E-03
rms(prec ) = 0.30469E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6389
8.3668 5.2906 2.6859 2.6859 1.9302 1.9302 1.0900 1.0900 1.2617 1.2617
1.1643 1.1643 0.8714 0.8714 0.9191 0.8788 0.8788 0.7917 0.7917 0.5433
0.5433 0.3846 0.2989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.58222688
-Hartree energ DENC = -20968.29098464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46436624
PAW double counting = 18972.63833205 -18828.20325828
entropy T*S EENTRO = 0.05090428
eigenvalues EBANDS = -2134.66257640
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17928426 eV
energy without entropy = -383.23018855 energy(sigma->0) = -383.19625236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1617481E-03 (-0.6432272E-06)
number of electron 184.0000106 magnetization
augmentation part 6.1574176 magnetization
Broyden mixing:
rms(total) = 0.28063E-03 rms(broyden)= 0.28033E-03
rms(prec ) = 0.31334E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6477
8.5184 5.5253 2.7248 2.7248 1.9517 1.9517 1.4101 1.4101 1.0551 1.0551
1.1724 1.1724 0.9996 0.9996 0.8873 0.8873 0.8930 0.8509 0.7924 0.7924
0.5433 0.5433 0.3846 0.2989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.58222688
-Hartree energ DENC = -20968.31222702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46452935
PAW double counting = 18972.62014255 -18828.18508904
entropy T*S EENTRO = 0.05090973
eigenvalues EBANDS = -2134.64164405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17944601 eV
energy without entropy = -383.23035574 energy(sigma->0) = -383.19641592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4206129E-04 (-0.1918912E-06)
number of electron 184.0000106 magnetization
augmentation part 6.1574252 magnetization
Broyden mixing:
rms(total) = 0.35203E-03 rms(broyden)= 0.35173E-03
rms(prec ) = 0.39915E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6962
8.6824 5.9037 3.3311 2.4014 2.1475 2.1475 1.4473 1.4473 1.3981 1.3981
1.0817 1.0817 1.0650 1.0650 0.8739 0.8739 0.9997 0.7941 0.7941 0.8501
0.8501 0.5433 0.5433 0.3846 0.2989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.58222688
-Hartree energ DENC = -20968.31896227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46442403
PAW double counting = 18972.53806887 -18828.10300190
entropy T*S EENTRO = 0.05092449
eigenvalues EBANDS = -2134.63487377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17948807 eV
energy without entropy = -383.23041256 energy(sigma->0) = -383.19646290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6073330E-04 (-0.4233416E-06)
number of electron 184.0000106 magnetization
augmentation part 6.1574707 magnetization
Broyden mixing:
rms(total) = 0.27825E-03 rms(broyden)= 0.27780E-03
rms(prec ) = 0.29256E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6499
8.6536 6.0208 3.2454 2.3237 2.3237 1.8750 1.8750 1.3345 1.3345 1.0729
1.0729 1.2110 1.0361 1.0361 1.0598 0.8740 0.8740 0.8569 0.8569 0.7975
0.7975 0.5433 0.5433 0.2989 0.3846 0.5967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.58222688
-Hartree energ DENC = -20968.32950552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46433440
PAW double counting = 18972.52191454 -18828.08681421
entropy T*S EENTRO = 0.05090692
eigenvalues EBANDS = -2134.62431742
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17954881 eV
energy without entropy = -383.23045573 energy(sigma->0) = -383.19651778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2433340E-05 (-0.7891071E-07)
number of electron 184.0000106 magnetization
augmentation part 6.1574707 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14612.58222688
-Hartree energ DENC = -20968.33129521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46442292
PAW double counting = 18972.56263891 -18828.12757195
entropy T*S EENTRO = 0.05090264
eigenvalues EBANDS = -2134.62258103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17955124 eV
energy without entropy = -383.23045388 energy(sigma->0) = -383.19651879
--------------------------------------------------------------------------------------------------------
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 -57.5770 2 -57.4163 3 -57.9728 4 -57.6427 5 -57.5310
6 -58.0237 7 -93.0284 8 -93.5215 9 -93.0583 10 -92.8531
11 -92.7519 12 -93.2325 13 -93.5491 14 -93.1660 15 -92.6492
16 -92.9468 17 -79.3657 18 -79.6827 19 -80.4229 20 -80.2372
21 -79.5166 22 -79.8922 23 -80.5466 24 -80.3224 25 -71.9829
26 -72.1921 27 -72.3022 28 -71.9731 29 -72.1176 30 -72.2563
31 -41.7005 32 -41.5941 33 -43.4043 34 -41.2359 35 -41.1919
36 -41.3001 37 -41.7449 38 -41.7821 39 -41.7114 40 -44.8346
41 -44.7489 42 -39.6753 43 -39.7586 44 -39.7097 45 -39.9031
46 -39.6951 47 -39.8607 48 -42.8938 49 -43.0005 50 -42.7292
51 -43.0556 52 -41.7724 53 -41.7088 54 -43.4682 55 -41.4468
56 -41.3712 57 -41.4542 58 -41.8617 59 -41.8809 60 -41.8359
61 -44.8651 62 -44.6275 63 -39.7816 64 -39.9165 65 -39.6578
66 -39.4577 67 -40.0201 68 -39.8423 69 -43.5539 70 -43.3833
71 -42.6991 72 -42.8826
E-fermi : -5.1672 XC(G=0): -1.0307 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1132 2.00000
2 -25.0219 2.00000
3 -24.5172 2.00000
4 -24.4731 2.00000
5 -24.1792 2.00000
6 -24.0527 2.00000
7 -23.6622 2.00000
8 -23.5135 2.00000
9 -20.5989 2.00000
10 -20.5136 2.00000
11 -20.3310 2.00000
12 -20.3172 2.00000
13 -19.6426 2.00000
14 -19.5290 2.00000
15 -17.3303 2.00000
16 -17.2189 2.00000
17 -16.8403 2.00000
18 -16.6978 2.00000
19 -16.4246 2.00000
20 -16.2842 2.00000
21 -13.7520 2.00000
22 -13.6007 2.00000
23 -13.4194 2.00000
24 -13.2089 2.00000
25 -12.8267 2.00000
26 -12.7671 2.00000
27 -12.5812 2.00000
28 -12.5195 2.00000
29 -12.2300 2.00000
30 -12.1403 2.00000
31 -11.7221 2.00000
32 -11.6630 2.00000
33 -11.6184 2.00000
34 -11.4048 2.00000
35 -11.2471 2.00000
36 -11.2235 2.00000
37 -10.5542 2.00000
38 -10.5157 2.00000
39 -10.2604 2.00000
40 -10.1710 2.00000
41 -10.0389 2.00000
42 -9.9218 2.00000
43 -9.8958 2.00000
44 -9.7757 2.00000
45 -9.6730 2.00000
46 -9.6568 2.00000
47 -9.5503 2.00000
48 -9.5076 2.00000
49 -9.4477 2.00000
50 -9.3866 2.00000
51 -9.2940 2.00000
52 -9.2033 2.00000
53 -9.1442 2.00000
54 -9.1093 2.00000
55 -9.0720 2.00000
56 -8.9465 2.00000
57 -8.8348 2.00000
58 -8.7121 2.00000
59 -8.6757 2.00000
60 -8.6409 2.00000
61 -8.4768 2.00000
62 -8.4184 2.00000
63 -8.2211 2.00000
64 -8.1819 2.00000
65 -8.1486 2.00000
66 -8.0759 2.00000
67 -7.9899 2.00000
68 -7.9181 2.00000
69 -7.8906 2.00000
70 -7.7786 2.00000
71 -7.5630 2.00000
72 -7.5003 2.00000
73 -7.4712 2.00000
74 -7.3594 2.00000
75 -7.2107 2.00000
76 -7.1371 2.00000
77 -7.0489 2.00000
78 -6.9801 2.00000
79 -6.8569 2.00000
80 -6.8290 2.00000
81 -6.7594 2.00000
82 -6.7218 2.00000
83 -6.6813 2.00000
84 -6.5503 2.00000
85 -6.1010 2.00000
86 -6.0599 2.00000
87 -5.9340 2.00000
88 -5.8799 2.00001
89 -5.3896 2.06639
90 -5.3613 2.04361
91 -5.3409 2.01117
92 -5.2963 1.87883
93 -0.8545 -0.00000
94 -0.7502 -0.00000
95 -0.3820 -0.00000
96 -0.3053 -0.00000
97 -0.1886 -0.00000
98 -0.1188 -0.00000
99 -0.0294 -0.00000
100 -0.0135 -0.00000
101 0.1555 -0.00000
102 0.2558 0.00000
103 0.2793 0.00000
104 0.3351 0.00000
105 0.3863 0.00000
106 0.4070 0.00000
107 0.5175 0.00000
108 0.5396 0.00000
109 0.5569 0.00000
110 0.6151 0.00000
111 0.6476 0.00000
112 0.6727 0.00000
113 0.6762 0.00000
114 0.7047 0.00000
115 0.7464 0.00000
116 0.7810 0.00000
117 0.8079 0.00000
118 0.8264 0.00000
119 0.8457 0.00000
120 0.8576 0.00000
121 0.9039 0.00000
122 0.9227 0.00000
123 0.9550 0.00000
124 1.0601 0.00000
125 1.0772 0.00000
126 1.0801 0.00000
127 1.0859 0.00000
128 1.1192 0.00000
129 1.1639 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
10.179 13.536 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.536 17.999 0.002 0.004 -0.002 -0.005 -0.013 0.005
0.001 0.002 -4.316 0.001 -0.003 8.445 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.441 -0.002
-0.001 -0.002 -0.003 0.001 -4.309 0.005 -0.002 8.434
-0.004 -0.005 8.445 -0.003 0.005 -18.661 0.005 -0.009
-0.010 -0.013 -0.003 8.441 -0.002 0.005 -18.652 0.003
0.004 0.005 0.005 -0.002 8.434 -0.009 0.003 -18.638
total augmentation occupancy for first ion, spin component: 1
7.254 -3.074 0.095 0.196 -0.030 0.014 0.030 -0.005
-3.074 1.330 -0.073 -0.154 0.034 -0.008 -0.017 0.003
0.095 -0.073 1.590 -0.001 -0.007 0.137 -0.003 0.005
0.196 -0.154 -0.001 1.584 -0.001 -0.003 0.131 -0.002
-0.030 0.034 -0.007 -0.001 1.605 0.005 -0.002 0.124
0.014 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.030 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.005 0.003 0.005 -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 4920.14731 4158.21515 5534.20733 642.57234 -444.69933 1309.63972
Hartree 6898.60853 6276.39418 7793.35127 557.00438 -385.66417 1267.13983
E(xc) -724.09128 -724.35477 -724.15484 0.30797 -0.36584 -0.09358
Local -13809.62671-12419.37135-15298.20181 -1194.58192 811.16481 -2579.37332
n-local -65.87197 -63.33958 -65.48403 -1.42566 1.33075 -1.90074
augment 10.95423 10.15075 10.11802 -0.24884 1.32580 -0.04919
Kinetic 2747.65201 2741.90200 2725.39908 -5.19866 19.45360 5.79208
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.4651347 -7.6408742 -12.0022150 -1.5703936 2.5456256 1.1547998
in kB -1.6849805 -1.3602262 -2.1366308 -0.2795610 0.4531715 0.2055771
external PRESSURE = -1.7272791 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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0.583E+02 0.184E+03 0.278E+02 -.580E+02 -.181E+03 -.275E+02 -.357E+00 -.297E+01 -.296E+00 0.726E-04 -.133E-03 -.135E-03
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0.664E+02 -.640E+02 -.101E+03 -.635E+02 0.637E+02 0.990E+02 -.281E+01 0.467E+00 0.136E+01 -.153E-03 0.160E-03 -.635E-04
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0.104E+02 -.699E+01 -.838E+02 -.102E+02 0.625E+01 0.895E+02 -.138E+00 0.802E+00 -.543E+01 -.658E-04 0.650E-04 0.990E-05
0.389E+02 0.267E+02 -.136E+01 -.423E+02 -.310E+02 -.847E+00 0.324E+01 0.406E+01 0.205E+01 -.397E-04 0.171E-04 -.265E-04
0.407E+02 -.654E+02 -.997E+01 -.430E+02 0.699E+02 0.904E+01 0.237E+01 -.461E+01 0.987E+00 -.292E-04 -.308E-05 0.623E-05
0.112E+02 -.825E+02 0.142E+02 -.114E+02 0.875E+02 -.164E+02 0.178E+00 -.495E+01 0.217E+01 -.154E-04 -.270E-04 0.198E-04
0.413E+01 -.360E+02 -.737E+02 -.390E+01 0.365E+02 0.791E+02 -.205E+00 -.576E+00 -.534E+01 -.126E-04 -.998E-05 0.811E-04
0.619E+02 -.151E+02 -.132E+00 -.668E+02 0.127E+02 -.101E+01 0.477E+01 0.236E+01 0.113E+01 -.240E-04 -.243E-04 0.148E-04
-.344E+02 -.892E+02 0.875E+02 0.363E+02 0.955E+02 -.926E+02 -.192E+01 -.630E+01 0.507E+01 -.421E-04 -.133E-03 -.389E-05
-.383E+02 -.884E+02 -.713E+02 0.387E+02 0.937E+02 0.764E+02 -.405E+00 -.568E+01 -.555E+01 -.231E-04 0.305E-04 0.845E-04
-.471E+02 0.150E+02 0.515E+02 0.477E+02 -.151E+02 -.542E+02 -.670E+00 0.142E+00 0.291E+01 -.252E-04 -.134E-03 -.476E-04
-.721E+02 0.264E+02 -.190E+02 0.747E+02 -.274E+02 0.208E+02 -.249E+01 0.885E+00 -.172E+01 0.430E-04 -.102E-03 -.201E-03
0.368E+02 0.450E+02 0.673E+00 -.394E+02 -.462E+02 0.266E+00 0.262E+01 0.130E+01 -.880E+00 0.143E-03 -.369E-04 -.111E-03
0.621E+01 0.226E+01 0.530E+02 -.667E+01 -.818E+00 -.551E+02 0.559E+00 -.166E+01 0.236E+01 0.775E-04 -.155E-03 0.452E-04
0.351E+02 -.195E+01 -.294E+02 -.378E+02 0.429E+01 0.297E+02 0.243E+01 -.210E+01 -.253E+00 -.167E-03 0.636E-05 -.167E-03
0.168E+02 0.578E+02 -.257E+02 -.178E+02 -.605E+02 0.261E+02 0.102E+01 0.285E+01 -.406E+00 -.699E-04 -.116E-03 -.250E-03
-.278E+02 -.622E+02 -.559E+02 0.297E+02 0.733E+02 0.585E+02 -.130E+01 -.832E+01 -.191E+01 0.722E-04 0.518E-03 0.487E-04
-.782E+02 0.610E+02 -.451E+02 0.863E+02 -.671E+02 0.471E+02 -.642E+01 0.497E+01 -.159E+01 0.425E-03 -.339E-03 -.285E-04
-.693E+02 0.130E+02 0.637E+02 0.731E+02 -.119E+02 -.673E+02 -.470E+01 -.131E+01 0.435E+01 -.320E-03 -.382E-04 0.305E-03
-.354E+02 0.836E+02 -.313E+02 0.372E+02 -.886E+02 0.351E+02 -.191E+01 0.527E+01 -.405E+01 -.144E-03 0.377E-03 -.255E-03
-----------------------------------------------------------------------------------------------
0.385E+02 -.569E+02 -.302E+02 -.178E-12 0.355E-12 0.625E-12 -.385E+02 0.569E+02 0.302E+02 0.132E-02 -.495E-02 -.100E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.40237 10.54204 4.84814 -0.192914 0.059882 -0.059984
7.95915 7.93436 4.11949 -0.013568 0.027396 -0.003953
4.05287 9.11793 3.36649 0.005346 -0.053172 -0.011778
19.45493 12.80660 7.34448 -0.167152 -0.389228 -0.010459
16.58622 11.61912 7.45773 0.146767 0.165601 -0.121381
17.91645 15.51112 7.33810 -0.019560 0.043626 -0.013094
8.00608 9.79563 4.21726 0.061670 0.035094 -0.021789
4.99898 10.71310 3.63368 0.014456 0.014412 -0.028386
10.73842 10.78155 5.36028 -0.083361 0.019233 -0.245134
13.38087 9.46162 5.31739 0.345228 0.372160 0.378593
11.18014 8.43845 7.24430 0.016945 -0.005755 -0.433915
18.27253 11.49902 6.65682 -0.163426 0.236648 -0.147667
19.34646 14.52553 6.65878 -0.046350 -0.198600 0.157410
19.14288 8.43726 6.57914 -0.014782 -0.160886 -0.512103
17.20415 6.41909 5.53772 -0.946827 0.140952 -1.078905
17.01073 7.34136 8.42440 1.123147 -0.272118 0.680245
8.39651 10.45227 2.75045 -0.081052 -0.003013 -0.036509
9.18319 10.21664 5.29266 0.317095 0.097415 0.112816
5.73042 11.23837 2.21718 0.179822 -0.205734 0.330729
3.93297 11.92813 4.04499 0.248121 0.066174 -0.107475
18.11694 11.66746 5.00613 0.187299 0.267556 0.169522
18.86256 9.99758 6.98960 -0.027462 0.203513 0.096143
19.21946 14.28883 5.01122 -0.037519 0.031116 -0.149594
20.76064 15.35896 6.88391 0.262917 0.625119 0.436708
11.76920 9.51189 5.97121 0.133327 -0.101164 0.031842
10.32075 9.20846 8.50472 -0.335441 -0.047533 0.016007
13.99599 11.09512 5.33983 0.379481 -0.115882 -0.687289
17.76707 7.39857 6.82147 0.287797 0.649649 1.123485
18.11860 7.72306 9.75914 -3.016204 -1.756767 -2.018069
18.21009 5.17141 4.95561 1.384050 -0.574057 -0.635969
6.05295 9.97170 5.72659 0.005748 0.022605 -0.010174
6.64069 11.56212 5.20363 0.007518 -0.062788 -0.007399
7.63478 10.86387 2.28883 0.038883 -0.016443 0.006334
7.80437 7.47751 5.10642 -0.021027 -0.027204 0.045507
8.91070 7.55520 3.72045 0.030628 -0.009039 -0.021778
7.15770 7.59645 3.44877 -0.049989 -0.061374 -0.042205
3.25653 9.24248 2.61364 0.045964 -0.013217 0.048173
3.58658 8.76524 4.30280 0.026311 0.018702 -0.069531
4.72767 8.32013 3.01278 -0.063649 0.049085 0.025977
5.17673 11.69430 1.57460 -0.215262 0.177309 -0.246730
3.08843 11.67732 4.43559 -0.238466 -0.074823 0.110861
11.22319 11.19325 3.99904 -0.083301 -0.081876 0.192585
10.73542 11.95566 6.27842 -0.035166 0.011072 0.024716
14.18703 8.48281 6.14608 -0.210642 0.128174 -0.152892
13.44793 9.07810 3.89710 -0.023052 -0.169885 -0.324404
10.24354 7.44870 6.63571 -0.003283 -0.004144 0.044484
12.37515 7.76786 7.80650 0.112242 -0.059214 0.079776
9.36496 9.52534 8.34132 0.144194 -0.004007 0.071509
10.80529 9.80399 9.16355 0.037338 0.167669 0.166695
14.75825 11.41638 4.71237 -0.602755 -0.384280 0.392902
14.05309 11.58756 6.21957 -0.012303 0.179312 0.313191
19.34207 12.82464 8.44166 -0.036111 0.052378 0.014242
20.47105 12.42991 7.15814 0.181723 0.022588 -0.075462
18.49828 12.51302 4.66514 -0.126539 -0.285137 0.120311
16.62570 11.46770 8.53817 0.067728 0.061694 0.302165
15.95378 10.82823 7.05423 -0.192198 -0.215380 -0.153391
16.09588 12.58624 7.24963 0.093077 -0.075801 0.055165
17.89174 16.51490 6.89401 -0.027030 0.114297 -0.021416
17.97388 15.62485 8.43067 0.025166 -0.002128 0.032150
16.95934 15.02643 7.10835 -0.089556 -0.048945 -0.017392
19.44441 15.03949 4.43925 -0.002289 -0.004409 -0.043387
20.78049 16.05466 7.57570 -0.012721 -0.413813 -0.422185
19.48087 8.33904 5.10883 -0.028069 0.006539 0.257516
20.31117 8.01674 7.38748 0.092961 -0.071123 0.103150
15.93113 5.78491 6.00634 0.083300 0.032710 0.058112
16.93287 7.27984 4.31643 0.096751 -0.216717 0.328349
15.91377 8.31337 8.53731 -0.252969 0.244060 0.016462
16.52098 5.93682 8.61233 0.010550 0.156159 -0.011354
18.27541 8.64807 9.96330 0.577339 2.765376 0.694262
18.88226 7.14635 9.93713 1.691223 -1.181152 0.415929
18.97287 5.38739 4.27173 -0.853628 -0.199904 0.740475
18.50377 4.39697 5.56522 -0.136488 0.301439 -0.251345
-----------------------------------------------------------------------------------
total drift: 0.006567 -0.020331 0.021045
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1795512400 eV
energy without entropy= -383.2304538827 energy(sigma->0) = -383.19651879
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.493 0.013 2.177
2 0.672 1.508 0.017 2.198
3 0.671 1.501 0.017 2.189
4 0.672 1.495 0.013 2.180
5 0.674 1.512 0.018 2.203
6 0.672 1.510 0.017 2.199
7 0.668 0.965 0.337 1.971
8 0.672 0.956 0.316 1.944
9 0.677 0.957 0.264 1.897
10 0.679 0.979 0.234 1.891
11 0.680 0.987 0.238 1.905
12 0.665 0.953 0.329 1.946
13 0.673 0.971 0.327 1.971
14 0.673 0.965 0.275 1.913
15 0.679 0.998 0.256 1.933
16 0.679 0.959 0.218 1.856
17 1.244 2.949 0.010 4.203
18 1.237 2.970 0.005 4.211
19 1.241 2.956 0.010 4.208
20 1.245 2.947 0.011 4.203
21 1.245 2.938 0.010 4.193
22 1.234 2.980 0.005 4.219
23 1.242 2.955 0.010 4.207
24 1.245 2.941 0.010 4.197
25 0.974 2.194 0.006 3.174
26 0.962 2.246 0.014 3.222
27 0.965 2.221 0.013 3.199
28 0.975 2.206 0.006 3.187
29 0.964 2.277 0.016 3.257
30 0.965 2.220 0.013 3.198
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.160
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 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.156 0.006 0.000 0.163
41 0.157 0.006 0.000 0.163
42 0.150 0.001 0.000 0.150
43 0.152 0.001 0.000 0.153
44 0.149 0.001 0.000 0.150
45 0.154 0.001 0.000 0.154
46 0.152 0.001 0.000 0.153
47 0.153 0.001 0.000 0.153
48 0.160 0.004 0.000 0.164
49 0.162 0.004 0.000 0.167
50 0.155 0.004 0.000 0.158
51 0.164 0.004 0.000 0.168
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.162
54 0.146 0.006 0.000 0.152
55 0.164 0.002 0.000 0.166
56 0.163 0.002 0.000 0.165
57 0.162 0.002 0.000 0.164
58 0.162 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.162 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.151 0.005 0.000 0.157
63 0.150 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 0.149 0.001 0.000 0.149
67 0.154 0.001 0.000 0.155
68 0.151 0.001 0.000 0.151
69 0.178 0.005 0.000 0.183
70 0.174 0.005 0.000 0.179
71 0.153 0.003 0.000 0.157
72 0.159 0.004 0.000 0.163
--------------------------------------------------
tot 33.12 55.82 3.04 91.98
total amount of memory used by VASP MPI-rank0 562998. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7966. 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): 672.605
User time (sec): 603.699
System time (sec): 68.906
Elapsed time (sec): 674.070
Maximum memory used (kb): 1305248.
Average memory used (kb): N/A
Minor page faults: 368066
Major page faults: 0
Voluntary context switches: 12514