./iterations/neb0_image03_iter6_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 2024.09.28 23:30:30
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.260 0.398 0.265- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.129 0.457 0.215- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.556 0.580 0.500- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.603 0.775 0.499- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.66 5 1.87 4 1.88
13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.73
15 0.578 0.320 0.377- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.573 0.366 0.572- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.274 0.524 0.174- 33 0.98 7 1.65
18 0.302 0.512 0.343- 9 1.65 7 1.65
19 0.185 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.260- 41 0.97 8 1.67
21 0.611 0.582 0.341- 54 0.98 12 1.66
22 0.633 0.499 0.475- 14 1.64 12 1.65
23 0.646 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 49 1.02 48 1.02 11 1.73
27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.73 15 1.76 16 1.76
29 0.609 0.384 0.659- 69 1.02 70 1.02 16 1.72
30 0.613 0.257 0.339- 72 1.02 71 1.02 15 1.73
31 0.196 0.500 0.372- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.144- 17 0.98
34 0.254 0.375 0.331- 2 1.10
35 0.291 0.379 0.238- 2 1.10
36 0.233 0.381 0.220- 2 1.10
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.097 0.586 0.286- 20 0.97
42 0.369 0.560 0.258- 9 1.49
43 0.352 0.599 0.409- 9 1.49
44 0.466 0.424 0.402- 10 1.50
45 0.444 0.459 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.478 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.571 0.309- 27 1.02
51 0.470 0.578 0.415- 27 1.02
52 0.648 0.639 0.572- 4 1.10
53 0.687 0.619 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.556 0.570 0.572- 5 1.10
56 0.534 0.543 0.468- 5 1.10
57 0.542 0.630 0.489- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.571 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.537 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.415 0.578- 16 1.49
68 0.556 0.296 0.583- 16 1.49
69 0.615 0.433 0.674- 29 1.02
70 0.636 0.355 0.672- 29 1.02
71 0.638 0.268 0.295- 30 1.02
72 0.623 0.219 0.381- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.207668010 0.528230250 0.314039100
0.259627470 0.398085440 0.265173000
0.129435400 0.457023150 0.215276300
0.652519830 0.637560230 0.498658050
0.555984830 0.579856260 0.499975490
0.602592050 0.774692430 0.498526890
0.261590540 0.491252500 0.272222520
0.160981140 0.536731080 0.233008150
0.353078380 0.540494280 0.348309930
0.442204280 0.475977110 0.348924120
0.367427590 0.423329460 0.472678410
0.613054930 0.573754610 0.450765040
0.650192980 0.724251850 0.453833790
0.643317350 0.421118520 0.447135230
0.578433920 0.319677740 0.376719690
0.573328780 0.365624170 0.571644270
0.274200330 0.524391500 0.174428570
0.301602850 0.511518440 0.343161860
0.185491930 0.562541380 0.138752860
0.125640160 0.597887050 0.259949160
0.610708280 0.582016150 0.341059630
0.632744360 0.499030380 0.475023840
0.645883540 0.713465350 0.343307420
0.697765940 0.765580830 0.469476460
0.387828210 0.477542260 0.389887610
0.338310210 0.461152840 0.558101950
0.464119450 0.555630060 0.355079120
0.598015360 0.368965240 0.465343430
0.608561220 0.384408010 0.658742490
0.613470790 0.257039960 0.339453260
0.196068700 0.499628110 0.372498620
0.215511060 0.579060610 0.338201850
0.248673360 0.544464070 0.143669200
0.254486430 0.375101090 0.331023400
0.291361350 0.379052090 0.238408730
0.232871830 0.380966630 0.220493400
0.102923500 0.463201960 0.165229050
0.113902440 0.439260780 0.277467590
0.151851810 0.417213120 0.191660120
0.166994600 0.585644650 0.095556460
0.097257790 0.585526290 0.286010300
0.369452910 0.560419170 0.258406870
0.351932780 0.599281240 0.409303820
0.466263710 0.423597270 0.401634700
0.444353890 0.458659990 0.252274550
0.335948640 0.374181120 0.432423630
0.406894190 0.389093670 0.511985260
0.306680780 0.477638770 0.547162650
0.354306750 0.491540970 0.602098670
0.487080730 0.570649450 0.309269470
0.469984300 0.577881380 0.414990960
0.648388230 0.639126080 0.571745440
0.686576800 0.618805070 0.486206620
0.623063540 0.624404850 0.319261080
0.556108360 0.569954790 0.571987610
0.533988840 0.542926220 0.468105540
0.541516390 0.629863810 0.488973740
0.601823040 0.825107880 0.469130520
0.604633810 0.780205730 0.571470630
0.570507070 0.750520550 0.483323740
0.653888930 0.750878270 0.305359060
0.698123930 0.800628360 0.514078340
0.654883930 0.416072070 0.350379840
0.682532350 0.400747370 0.501934390
0.536682350 0.287728620 0.409592310
0.570280930 0.362590970 0.297135280
0.536148160 0.415017360 0.577955650
0.556137730 0.296199610 0.583454540
0.615122510 0.432978770 0.673628760
0.635565180 0.355289540 0.671802790
0.638098240 0.268095650 0.295186020
0.623025880 0.219270420 0.380669260
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)
0.20766801 0.52823025 0.31403910
0.25962747 0.39808544 0.26517300
0.12943540 0.45702315 0.21527630
0.65251983 0.63756023 0.49865805
0.55598483 0.57985626 0.49997549
0.60259205 0.77469243 0.49852689
0.26159054 0.49125250 0.27222252
0.16098114 0.53673108 0.23300815
0.35307838 0.54049428 0.34830993
0.44220428 0.47597711 0.34892412
0.36742759 0.42332946 0.47267841
0.61305493 0.57375461 0.45076504
0.65019298 0.72425185 0.45383379
0.64331735 0.42111852 0.44713523
0.57843392 0.31967774 0.37671969
0.57332878 0.36562417 0.57164427
0.27420033 0.52439150 0.17442857
0.30160285 0.51151844 0.34316186
0.18549193 0.56254138 0.13875286
0.12564016 0.59788705 0.25994916
0.61070828 0.58201615 0.34105963
0.63274436 0.49903038 0.47502384
0.64588354 0.71346535 0.34330742
0.69776594 0.76558083 0.46947646
0.38782821 0.47754226 0.38988761
0.33831021 0.46115284 0.55810195
0.46411945 0.55563006 0.35507912
0.59801536 0.36896524 0.46534343
0.60856122 0.38440801 0.65874249
0.61347079 0.25703996 0.33945326
0.19606870 0.49962811 0.37249862
0.21551106 0.57906061 0.33820185
0.24867336 0.54446407 0.14366920
0.25448643 0.37510109 0.33102340
0.29136135 0.37905209 0.23840873
0.23287183 0.38096663 0.22049340
0.10292350 0.46320196 0.16522905
0.11390244 0.43926078 0.27746759
0.15185181 0.41721312 0.19166012
0.16699460 0.58564465 0.09555646
0.09725779 0.58552629 0.28601030
0.36945291 0.56041917 0.25840687
0.35193278 0.59928124 0.40930382
0.46626371 0.42359727 0.40163470
0.44435389 0.45865999 0.25227455
0.33594864 0.37418112 0.43242363
0.40689419 0.38909367 0.51198526
0.30668078 0.47763877 0.54716265
0.35430675 0.49154097 0.60209867
0.48708073 0.57064945 0.30926947
0.46998430 0.57788138 0.41499096
0.64838823 0.63912608 0.57174544
0.68657680 0.61880507 0.48620662
0.62306354 0.62440485 0.31926108
0.55610836 0.56995479 0.57198761
0.53398884 0.54292622 0.46810554
0.54151639 0.62986381 0.48897374
0.60182304 0.82510788 0.46913052
0.60463381 0.78020573 0.57147063
0.57050707 0.75052055 0.48332374
0.65388893 0.75087827 0.30535906
0.69812393 0.80062836 0.51407834
0.65488393 0.41607207 0.35037984
0.68253235 0.40074737 0.50193439
0.53668235 0.28772862 0.40959231
0.57028093 0.36259097 0.29713528
0.53614816 0.41501736 0.57795565
0.55613773 0.29619961 0.58345454
0.61512251 0.43297877 0.67362876
0.63556518 0.35528954 0.67180279
0.63809824 0.26809565 0.29518602
0.62302588 0.21927042 0.38066926
position of ions in cartesian coordinates (Angst):
6.23004030 10.56460500 4.71058650
7.78882410 7.96170880 3.97759500
3.88306200 9.14046300 3.22914450
19.57559490 12.75120460 7.47987075
16.67954490 11.59712520 7.49963235
18.07776150 15.49384860 7.47790335
7.84771620 9.82505000 4.08333780
4.82943420 10.73462160 3.49512225
10.59235140 10.80988560 5.22464895
13.26612840 9.51954220 5.23386180
11.02282770 8.46658920 7.09017615
18.39164790 11.47509220 6.76147560
19.50578940 14.48503700 6.80750685
19.29952050 8.42237040 6.70702845
17.35301760 6.39355480 5.65079535
17.19986340 7.31248340 8.57466405
8.22600990 10.48783000 2.61642855
9.04808550 10.23036880 5.14742790
5.56475790 11.25082760 2.08129290
3.76920480 11.95774100 3.89923740
18.32124840 11.64032300 5.11589445
18.98233080 9.98060760 7.12535760
19.37650620 14.26930700 5.14961130
20.93297820 15.31161660 7.04214690
11.63484630 9.55084520 5.84831415
10.14930630 9.22305680 8.37152925
13.92358350 11.11260120 5.32618680
17.94046080 7.37930480 6.98015145
18.25683660 7.68816020 9.88113735
18.40412370 5.14079920 5.09179890
5.88206100 9.99256220 5.58747930
6.46533180 11.58121220 5.07302775
7.46020080 10.88928140 2.15503800
7.63459290 7.50202180 4.96535100
8.74084050 7.58104180 3.57613095
6.98615490 7.61933260 3.30740100
3.08770500 9.26403920 2.47843575
3.41707320 8.78521560 4.16201385
4.55555430 8.34426240 2.87490180
5.00983800 11.71289300 1.43334690
2.91773370 11.71052580 4.29015450
11.08358730 11.20838340 3.87610305
10.55798340 11.98562480 6.13955730
13.98791130 8.47194540 6.02452050
13.33061670 9.17319980 3.78411825
10.07845920 7.48362240 6.48635445
12.20682570 7.78187340 7.67977890
9.20042340 9.55277540 8.20743975
10.62920250 9.83081940 9.03148005
14.61242190 11.41298900 4.63904205
14.09952900 11.55762760 6.22486440
19.45164690 12.78252160 8.57618160
20.59730400 12.37610140 7.29309930
18.69190620 12.48809700 4.78891620
16.68325080 11.39909580 8.57981415
16.01966520 10.85852440 7.02158310
16.24549170 12.59727620 7.33460610
18.05469120 16.50215760 7.03695780
18.13901430 15.60411460 8.57205945
17.11521210 15.01041100 7.24985610
19.61666790 15.01756540 4.58038590
20.94371790 16.01256720 7.71117510
19.64651790 8.32144140 5.25569760
20.47597050 8.01494740 7.52901585
16.10047050 5.75457240 6.14388465
17.10842790 7.25181940 4.45702920
16.08444480 8.30034720 8.66933475
16.68413190 5.92399220 8.75181810
18.45367530 8.65957540 10.10443140
19.06695540 7.10579080 10.07704185
19.14294720 5.36191300 4.42779030
18.69077640 4.38540840 5.71003890
--------------------------------------------------------------------------------------------------------
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 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2384
Maximum index for augmentation-charges 1421 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1448841E+04 (-0.4419500E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.18849017
-Hartree energ DENC = -19712.41868147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85004925
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00204749
eigenvalues EBANDS = -1102.63076928
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.84108834 eV
energy without entropy = 1448.83904085 energy(sigma->0) = 1448.84040584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224083E+04 (-0.1148283E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.18849017
-Hartree energ DENC = -19712.41868147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85004925
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03465331
eigenvalues EBANDS = -2326.74674513
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.75771832 eV
energy without entropy = 224.72306501 energy(sigma->0) = 224.74616722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872036E+03 (-0.5835561E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.18849017
-Hartree energ DENC = -19712.41868147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85004925
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02602871
eigenvalues EBANDS = -2913.94174376
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.44590492 eV
energy without entropy = -362.47193362 energy(sigma->0) = -362.45458115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7094038E+02 (-0.7070887E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.18849017
-Hartree energ DENC = -19712.41868147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85004925
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03926821
eigenvalues EBANDS = -2984.89535953
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.38628119 eV
energy without entropy = -433.42554940 energy(sigma->0) = -433.39937059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1590911E+01 (-0.1588193E+01)
number of electron 183.9999982 magnetization
augmentation part 8.2854783 magnetization
Broyden mixing:
rms(total) = 0.42606E+01 rms(broyden)= 0.42581E+01
rms(prec ) = 0.44206E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.18849017
-Hartree energ DENC = -19712.41868147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.85004925
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03948380
eigenvalues EBANDS = -2986.48648571
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.97719178 eV
energy without entropy = -435.01667557 energy(sigma->0) = -434.99035304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4592815E+02 (-0.1479293E+02)
number of electron 183.9999988 magnetization
augmentation part 6.3927625 magnetization
Broyden mixing:
rms(total) = 0.20800E+01 rms(broyden)= 0.20792E+01
rms(prec ) = 0.21184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.18849017
-Hartree energ DENC = -20140.99386686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.14750437
PAW double counting = 10121.82449860 -9976.33213365
entropy T*S EENTRO = 0.04994525
eigenvalues EBANDS = -2532.17518068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.04903719 eV
energy without entropy = -389.09898244 energy(sigma->0) = -389.06568561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3447559E+01 (-0.1358570E+01)
number of electron 183.9999988 magnetization
augmentation part 6.0996408 magnetization
Broyden mixing:
rms(total) = 0.10397E+01 rms(broyden)= 0.10394E+01
rms(prec ) = 0.10648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
1.2883 1.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.18849017
-Hartree energ DENC = -20284.03595872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.35867971
PAW double counting = 15017.52515076 -14872.75492805
entropy T*S EENTRO = 0.02930462
eigenvalues EBANDS = -2393.15392278
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60147868 eV
energy without entropy = -385.63078330 energy(sigma->0) = -385.61124689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1475093E+01 (-0.1977085E+00)
number of electron 183.9999987 magnetization
augmentation part 6.1957242 magnetization
Broyden mixing:
rms(total) = 0.42969E+00 rms(broyden)= 0.42963E+00
rms(prec ) = 0.44889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4754
2.2768 1.0747 1.0747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.18849017
-Hartree energ DENC = -20357.04118188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.32757757
PAW double counting = 17233.75138282 -17089.19013385
entropy T*S EENTRO = 0.04741285
eigenvalues EBANDS = -2322.45163887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.12638560 eV
energy without entropy = -384.17379845 energy(sigma->0) = -384.14218988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5474131E+00 (-0.1067971E+00)
number of electron 183.9999986 magnetization
augmentation part 6.1675223 magnetization
Broyden mixing:
rms(total) = 0.11694E+00 rms(broyden)= 0.11678E+00
rms(prec ) = 0.13623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3158
2.3152 1.0460 1.0460 0.8559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.18849017
-Hartree energ DENC = -20440.34131556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.53480538
PAW double counting = 18923.80718292 -18779.55456362
entropy T*S EENTRO = 0.03124985
eigenvalues EBANDS = -2242.48652725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.57897251 eV
energy without entropy = -383.61022235 energy(sigma->0) = -383.58938912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5667665E-01 (-0.2405838E-01)
number of electron 183.9999987 magnetization
augmentation part 6.1569051 magnetization
Broyden mixing:
rms(total) = 0.11181E+00 rms(broyden)= 0.11166E+00
rms(prec ) = 0.12953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1681
2.2783 1.2072 0.9283 0.9283 0.4982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.18849017
-Hartree energ DENC = -20457.73527076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.01412127
PAW double counting = 18998.09613496 -18853.81788382
entropy T*S EENTRO = 0.04191534
eigenvalues EBANDS = -2225.55150862
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52229586 eV
energy without entropy = -383.56421120 energy(sigma->0) = -383.53626764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2416161E-01 (-0.2601485E-01)
number of electron 183.9999986 magnetization
augmentation part 6.1572301 magnetization
Broyden mixing:
rms(total) = 0.91977E-01 rms(broyden)= 0.91702E-01
rms(prec ) = 0.10884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1608
2.2546 1.3371 1.0837 1.0837 0.9064 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.18849017
-Hartree energ DENC = -20464.96435626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10797452
PAW double counting = 18980.59107011 -18836.27862642
entropy T*S EENTRO = 0.05224581
eigenvalues EBANDS = -2218.43663778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49813425 eV
energy without entropy = -383.55038006 energy(sigma->0) = -383.51554952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1917175E-01 (-0.1446182E-01)
number of electron 183.9999987 magnetization
augmentation part 6.1586782 magnetization
Broyden mixing:
rms(total) = 0.11038E+00 rms(broyden)= 0.11006E+00
rms(prec ) = 0.12475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0707
2.1719 1.6869 1.0604 1.0604 0.5950 0.5950 0.3250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.18849017
-Hartree energ DENC = -20479.54391540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36760416
PAW double counting = 18984.56226533 -18840.20001427
entropy T*S EENTRO = 0.05576020
eigenvalues EBANDS = -2204.15085829
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47896250 eV
energy without entropy = -383.53472270 energy(sigma->0) = -383.49754923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.1830886E-01 (-0.1020543E-01)
number of electron 183.9999987 magnetization
augmentation part 6.1543976 magnetization
Broyden mixing:
rms(total) = 0.56763E-01 rms(broyden)= 0.56352E-01
rms(prec ) = 0.70384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1345
2.2978 2.2978 1.0958 1.0958 0.6933 0.6933 0.6045 0.2977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.18849017
-Hartree energ DENC = -20485.90100161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48850334
PAW double counting = 18978.36765953 -18833.99098713
entropy T*S EENTRO = 0.05289340
eigenvalues EBANDS = -2197.90791694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46065364 eV
energy without entropy = -383.51354704 energy(sigma->0) = -383.47828477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1405691E-01 (-0.2282293E-02)
number of electron 183.9999987 magnetization
augmentation part 6.1512594 magnetization
Broyden mixing:
rms(total) = 0.43698E-01 rms(broyden)= 0.43554E-01
rms(prec ) = 0.53814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0868
2.4233 2.4233 1.1004 1.1004 0.7383 0.6513 0.5254 0.5254 0.2935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.18849017
-Hartree energ DENC = -20505.50090517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81494327
PAW double counting = 18964.96584232 -18820.54327915
entropy T*S EENTRO = 0.04855064
eigenvalues EBANDS = -2178.66194441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44659673 eV
energy without entropy = -383.49514737 energy(sigma->0) = -383.46278028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2530208E-02 (-0.1606805E-02)
number of electron 183.9999987 magnetization
augmentation part 6.1503130 magnetization
Broyden mixing:
rms(total) = 0.18277E-01 rms(broyden)= 0.18144E-01
rms(prec ) = 0.28955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1586
2.9822 2.5785 1.1475 1.1475 0.9794 0.9794 0.5324 0.5324 0.4155 0.2909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.18849017
-Hartree energ DENC = -20511.84773721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90836925
PAW double counting = 18960.85556825 -18816.42242058
entropy T*S EENTRO = 0.05046065
eigenvalues EBANDS = -2172.41850265
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44406653 eV
energy without entropy = -383.49452717 energy(sigma->0) = -383.46088674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3247146E-02 (-0.7020767E-03)
number of electron 183.9999987 magnetization
augmentation part 6.1490786 magnetization
Broyden mixing:
rms(total) = 0.14359E-01 rms(broyden)= 0.14354E-01
rms(prec ) = 0.21204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1867
3.2636 2.4909 1.2552 1.2552 1.0883 0.9829 0.9829 0.5222 0.5222 0.4004
0.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.18849017
-Hartree energ DENC = -20526.18351172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09109423
PAW double counting = 18937.09455541 -18792.63938192
entropy T*S EENTRO = 0.04930112
eigenvalues EBANDS = -2158.28956656
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44731367 eV
energy without entropy = -383.49661479 energy(sigma->0) = -383.46374738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1078825E-01 (-0.4100010E-03)
number of electron 183.9999987 magnetization
augmentation part 6.1492541 magnetization
Broyden mixing:
rms(total) = 0.26438E-01 rms(broyden)= 0.26374E-01
rms(prec ) = 0.30272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2754
4.0482 2.4549 1.6741 1.5408 1.0846 1.0846 0.9339 0.6522 0.5602 0.5602
0.4207 0.2906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.18849017
-Hartree energ DENC = -20534.20930287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15365436
PAW double counting = 18927.56551632 -18783.10742056
entropy T*S EENTRO = 0.05047229
eigenvalues EBANDS = -2150.34121724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45810192 eV
energy without entropy = -383.50857422 energy(sigma->0) = -383.47492602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1128637E-01 (-0.3296171E-03)
number of electron 183.9999987 magnetization
augmentation part 6.1486136 magnetization
Broyden mixing:
rms(total) = 0.65993E-02 rms(broyden)= 0.65117E-02
rms(prec ) = 0.89511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3791
5.1432 2.5831 2.3733 1.1325 1.1325 1.0134 1.0134 1.0418 0.6804 0.5534
0.5534 0.4178 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.18849017
-Hartree energ DENC = -20543.62381407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20951394
PAW double counting = 18912.42562057 -18767.96211188
entropy T*S EENTRO = 0.04999774
eigenvalues EBANDS = -2140.99879038
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46938829 eV
energy without entropy = -383.51938603 energy(sigma->0) = -383.48605421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8431678E-02 (-0.2673599E-03)
number of electron 183.9999987 magnetization
augmentation part 6.1480259 magnetization
Broyden mixing:
rms(total) = 0.11733E-01 rms(broyden)= 0.11689E-01
rms(prec ) = 0.12939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3470
5.3877 2.6003 2.4298 1.1563 1.1563 1.0646 1.0646 1.0300 0.5642 0.5642
0.2905 0.5684 0.5684 0.4125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.18849017
-Hartree energ DENC = -20547.94011777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22909696
PAW double counting = 18908.58652963 -18764.12338944
entropy T*S EENTRO = 0.05017713
eigenvalues EBANDS = -2136.71031225
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47781997 eV
energy without entropy = -383.52799710 energy(sigma->0) = -383.49454568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3584541E-02 (-0.3533159E-04)
number of electron 183.9999987 magnetization
augmentation part 6.1480262 magnetization
Broyden mixing:
rms(total) = 0.97100E-02 rms(broyden)= 0.97086E-02
rms(prec ) = 0.10703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3399
5.4892 2.6515 2.4304 1.2280 1.2280 1.0933 1.0483 1.0483 0.7198 0.7198
0.6344 0.5496 0.5496 0.4176 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.18849017
-Hartree energ DENC = -20548.71182185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22752027
PAW double counting = 18911.82503167 -18767.36160488
entropy T*S EENTRO = 0.05005321
eigenvalues EBANDS = -2135.94077870
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48140451 eV
energy without entropy = -383.53145772 energy(sigma->0) = -383.49808892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4501914E-02 (-0.1936899E-04)
number of electron 183.9999987 magnetization
augmentation part 6.1480248 magnetization
Broyden mixing:
rms(total) = 0.71209E-02 rms(broyden)= 0.71200E-02
rms(prec ) = 0.79632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4442
6.3556 2.9328 2.2657 1.9197 1.2232 1.2232 1.0634 1.0634 0.8640 0.8640
0.8714 0.6537 0.5498 0.5498 0.4170 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.18849017
-Hartree energ DENC = -20549.39893418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22306692
PAW double counting = 18916.93654312 -18772.47279918
entropy T*S EENTRO = 0.05001210
eigenvalues EBANDS = -2135.25399099
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48590643 eV
energy without entropy = -383.53591853 energy(sigma->0) = -383.50257713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6737241E-02 (-0.5388580E-04)
number of electron 183.9999987 magnetization
augmentation part 6.1481993 magnetization
Broyden mixing:
rms(total) = 0.36352E-02 rms(broyden)= 0.35887E-02
rms(prec ) = 0.40933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4993
6.8382 3.3669 2.3373 2.3373 1.2047 1.2047 0.9316 0.9316 1.0615 1.0615
0.8589 0.8589 0.6868 0.5505 0.5505 0.4169 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.18849017
-Hartree energ DENC = -20550.62605220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21363044
PAW double counting = 18922.11281626 -18777.64759627
entropy T*S EENTRO = 0.05010010
eigenvalues EBANDS = -2134.02573778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49264367 eV
energy without entropy = -383.54274377 energy(sigma->0) = -383.50934370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2948977E-02 (-0.1630181E-04)
number of electron 183.9999987 magnetization
augmentation part 6.1480045 magnetization
Broyden mixing:
rms(total) = 0.19846E-02 rms(broyden)= 0.19825E-02
rms(prec ) = 0.21884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4994
7.3027 3.5833 2.2938 2.2938 1.3157 1.3157 1.0130 1.0130 0.9964 0.9964
0.8908 0.8908 0.5504 0.5504 0.2905 0.4169 0.6379 0.6379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.18849017
-Hartree energ DENC = -20551.04123683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21080537
PAW double counting = 18923.66980899 -18779.20491927
entropy T*S EENTRO = 0.05004716
eigenvalues EBANDS = -2133.61029383
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49559265 eV
energy without entropy = -383.54563980 energy(sigma->0) = -383.51227503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8253811E-03 (-0.3392245E-05)
number of electron 183.9999987 magnetization
augmentation part 6.1479730 magnetization
Broyden mixing:
rms(total) = 0.18270E-02 rms(broyden)= 0.18260E-02
rms(prec ) = 0.20555E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5052
7.3469 3.6428 2.2855 2.2855 1.4830 1.4830 1.1023 1.1023 0.9501 0.9501
0.9735 0.8638 0.8638 0.7284 0.7284 0.5506 0.5506 0.4169 0.2905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.18849017
-Hartree energ DENC = -20551.18505160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20929449
PAW double counting = 18923.51450864 -18779.04961189
entropy T*S EENTRO = 0.05009302
eigenvalues EBANDS = -2133.46584645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49641803 eV
energy without entropy = -383.54651104 energy(sigma->0) = -383.51311570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1082077E-02 (-0.4657119E-05)
number of electron 183.9999987 magnetization
augmentation part 6.1480205 magnetization
Broyden mixing:
rms(total) = 0.73558E-03 rms(broyden)= 0.73075E-03
rms(prec ) = 0.90776E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5786
7.8561 4.3120 2.4995 2.4995 1.6169 1.6169 1.3125 0.9752 0.9752 1.0681
1.0681 0.9453 0.9453 0.2905 0.5505 0.5505 0.4169 0.7580 0.6578 0.6578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.18849017
-Hartree energ DENC = -20551.22839162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20663026
PAW double counting = 18921.84912776 -18777.38407171
entropy T*S EENTRO = 0.05004479
eigenvalues EBANDS = -2133.42103536
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49750010 eV
energy without entropy = -383.54754489 energy(sigma->0) = -383.51418170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7413324E-03 (-0.2953704E-05)
number of electron 183.9999987 magnetization
augmentation part 6.1479895 magnetization
Broyden mixing:
rms(total) = 0.74552E-03 rms(broyden)= 0.74474E-03
rms(prec ) = 0.86267E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5966
8.1419 4.7295 2.5169 2.5169 1.5839 1.5839 1.3466 1.3466 0.9380 0.9380
1.0368 1.0368 0.9771 0.8293 0.8293 0.2905 0.5505 0.5505 0.4169 0.6840
0.6840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.18849017
-Hartree energ DENC = -20551.30506964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20551969
PAW double counting = 18922.14054858 -18777.67561718
entropy T*S EENTRO = 0.05002613
eigenvalues EBANDS = -2133.34384479
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49824144 eV
energy without entropy = -383.54826756 energy(sigma->0) = -383.51491681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2596338E-03 (-0.7920296E-06)
number of electron 183.9999987 magnetization
augmentation part 6.1479928 magnetization
Broyden mixing:
rms(total) = 0.40830E-03 rms(broyden)= 0.40783E-03
rms(prec ) = 0.48287E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6181
8.2183 5.1019 2.6405 2.6405 1.9010 1.3983 1.3983 1.5522 0.9647 0.9647
1.0835 1.0835 0.8887 0.8887 0.9119 0.2905 0.5505 0.5505 0.8068 0.6736
0.6736 0.4169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.18849017
-Hartree energ DENC = -20551.33743660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20539573
PAW double counting = 18922.15278932 -18777.68794572
entropy T*S EENTRO = 0.05003321
eigenvalues EBANDS = -2133.31153277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49850107 eV
energy without entropy = -383.54853428 energy(sigma->0) = -383.51517881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1667943E-03 (-0.6155426E-06)
number of electron 183.9999987 magnetization
augmentation part 6.1479944 magnetization
Broyden mixing:
rms(total) = 0.26634E-03 rms(broyden)= 0.26536E-03
rms(prec ) = 0.30914E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6402
8.3828 5.3028 2.9154 2.5867 1.7205 1.7205 1.5940 1.5940 1.1340 1.1340
0.9565 0.9565 1.0173 0.9313 0.9313 0.8464 0.8464 0.2905 0.5505 0.5505
0.4169 0.6731 0.6731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.18849017
-Hartree energ DENC = -20551.34639349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20513487
PAW double counting = 18921.81828612 -18777.35349303
entropy T*S EENTRO = 0.05004404
eigenvalues EBANDS = -2133.30244214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49866786 eV
energy without entropy = -383.54871190 energy(sigma->0) = -383.51534921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9633093E-04 (-0.3330502E-06)
number of electron 183.9999987 magnetization
augmentation part 6.1479709 magnetization
Broyden mixing:
rms(total) = 0.25111E-03 rms(broyden)= 0.25105E-03
rms(prec ) = 0.27649E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6787
8.5231 5.8288 3.3202 2.6026 2.1523 1.6099 1.6099 1.2892 1.2892 1.2644
0.9567 0.9567 1.0336 1.0336 1.0292 0.8681 0.8681 0.8985 0.2905 0.5505
0.5505 0.4169 0.6728 0.6728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.18849017
-Hartree energ DENC = -20551.36715307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20542162
PAW double counting = 18921.79139678 -18777.32660766
entropy T*S EENTRO = 0.05004207
eigenvalues EBANDS = -2133.28205970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49876420 eV
energy without entropy = -383.54880626 energy(sigma->0) = -383.51544489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.6839386E-04 (-0.2536995E-06)
number of electron 183.9999987 magnetization
augmentation part 6.1479593 magnetization
Broyden mixing:
rms(total) = 0.16560E-03 rms(broyden)= 0.16537E-03
rms(prec ) = 0.18309E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7003
8.7054 6.0603 3.5727 2.5420 2.3976 1.6809 1.6809 1.4742 1.4742 0.9501
0.9501 1.1560 1.1560 1.0199 1.0199 0.2905 0.4169 0.5505 0.5505 0.9752
0.8610 0.8610 0.8148 0.6736 0.6736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.18849017
-Hartree energ DENC = -20551.38049156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20552933
PAW double counting = 18921.81873951 -18777.35399967
entropy T*S EENTRO = 0.05004344
eigenvalues EBANDS = -2133.26884941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49883259 eV
energy without entropy = -383.54887603 energy(sigma->0) = -383.51551374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2086291E-04 (-0.1887372E-06)
number of electron 183.9999987 magnetization
augmentation part 6.1479776 magnetization
Broyden mixing:
rms(total) = 0.15061E-03 rms(broyden)= 0.15050E-03
rms(prec ) = 0.16130E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6586
8.7009 6.1197 3.5679 2.6117 2.3856 1.7033 1.7033 1.4131 1.4131 1.0040
1.0040 1.1018 1.1018 0.8868 0.8868 1.0063 0.8737 0.8737 0.2905 0.4169
0.5505 0.5505 0.8066 0.8066 0.6727 0.6727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.18849017
-Hartree energ DENC = -20551.38759296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20549053
PAW double counting = 18921.82781635 -18777.36305414
entropy T*S EENTRO = 0.05004569
eigenvalues EBANDS = -2133.26175468
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49885345 eV
energy without entropy = -383.54889914 energy(sigma->0) = -383.51553535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.7090646E-05 (-0.4772840E-07)
number of electron 183.9999987 magnetization
augmentation part 6.1479776 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14194.18849017
-Hartree energ DENC = -20551.38992472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20551773
PAW double counting = 18921.83649042 -18777.37173968
entropy T*S EENTRO = 0.05004696
eigenvalues EBANDS = -2133.25944702
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49886054 eV
energy without entropy = -383.54890750 energy(sigma->0) = -383.51554286
--------------------------------------------------------------------------------------------------------
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 -57.5873 2 -57.4261 3 -57.9695 4 -57.6522 5 -57.5663
6 -58.0274 7 -93.0705 8 -93.5255 9 -93.0518 10 -92.7832
11 -92.7729 12 -93.1786 13 -93.5807 14 -93.1322 15 -92.8267
16 -92.7881 17 -79.3700 18 -79.7109 19 -80.4360 20 -80.2462
21 -79.5084 22 -79.8083 23 -80.5002 24 -80.3091 25 -71.9750
26 -72.2230 27 -72.2485 28 -71.9373 29 -72.1505 30 -72.3279
31 -41.7068 32 -41.6098 33 -43.4162 34 -41.2223 35 -41.1748
36 -41.2864 37 -41.7680 38 -41.8006 39 -41.7345 40 -44.7594
41 -44.6908 42 -39.7560 43 -39.7423 44 -39.6922 45 -39.7706
46 -39.7244 47 -39.8005 48 -42.9149 49 -42.9370 50 -42.9074
51 -42.9613 52 -41.7693 53 -41.6853 54 -43.5333 55 -41.3987
56 -41.3299 57 -41.4624 58 -41.8230 59 -41.8514 60 -41.7957
61 -44.8230 62 -44.7509 63 -39.9130 64 -39.8346 65 -39.8531
66 -39.8291 67 -39.7338 68 -39.7960 69 -42.9141 70 -42.9143
71 -43.0315 72 -43.0549
E-fermi : -5.1818 XC(G=0): -1.0354 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0669 2.00000
2 -25.0110 2.00000
3 -24.5244 2.00000
4 -24.4527 2.00000
5 -24.1554 2.00000
6 -24.0622 2.00000
7 -23.6455 2.00000
8 -23.5304 2.00000
9 -20.5163 2.00000
10 -20.5100 2.00000
11 -20.3292 2.00000
12 -20.3199 2.00000
13 -19.5510 2.00000
14 -19.5341 2.00000
15 -17.2995 2.00000
16 -17.2306 2.00000
17 -16.8099 2.00000
18 -16.7030 2.00000
19 -16.4060 2.00000
20 -16.2787 2.00000
21 -13.7151 2.00000
22 -13.5952 2.00000
23 -13.3725 2.00000
24 -13.2306 2.00000
25 -12.8084 2.00000
26 -12.7613 2.00000
27 -12.5695 2.00000
28 -12.5141 2.00000
29 -12.2644 2.00000
30 -12.1374 2.00000
31 -11.7010 2.00000
32 -11.6250 2.00000
33 -11.4419 2.00000
34 -11.3502 2.00000
35 -11.3126 2.00000
36 -11.3017 2.00000
37 -10.5608 2.00000
38 -10.5165 2.00000
39 -10.2484 2.00000
40 -10.1766 2.00000
41 -10.0134 2.00000
42 -9.9256 2.00000
43 -9.8567 2.00000
44 -9.7858 2.00000
45 -9.6575 2.00000
46 -9.6350 2.00000
47 -9.5544 2.00000
48 -9.5052 2.00000
49 -9.4528 2.00000
50 -9.3911 2.00000
51 -9.2805 2.00000
52 -9.1799 2.00000
53 -9.1593 2.00000
54 -9.1018 2.00000
55 -9.0825 2.00000
56 -8.9452 2.00000
57 -8.8067 2.00000
58 -8.7195 2.00000
59 -8.6438 2.00000
60 -8.6304 2.00000
61 -8.4753 2.00000
62 -8.4437 2.00000
63 -8.2242 2.00000
64 -8.1853 2.00000
65 -8.1075 2.00000
66 -8.0734 2.00000
67 -7.9278 2.00000
68 -7.9256 2.00000
69 -7.8618 2.00000
70 -7.7934 2.00000
71 -7.5332 2.00000
72 -7.4653 2.00000
73 -7.4348 2.00000
74 -7.3519 2.00000
75 -7.1955 2.00000
76 -7.1094 2.00000
77 -7.0695 2.00000
78 -7.0419 2.00000
79 -6.8773 2.00000
80 -6.8543 2.00000
81 -6.7689 2.00000
82 -6.7334 2.00000
83 -6.7082 2.00000
84 -6.5667 2.00000
85 -6.0964 2.00000
86 -6.0460 2.00000
87 -5.9544 2.00000
88 -5.8954 2.00001
89 -5.3916 2.05901
90 -5.3873 2.05555
91 -5.3420 1.98075
92 -5.3176 1.90469
93 -0.8345 -0.00000
94 -0.7651 -0.00000
95 -0.3704 -0.00000
96 -0.3221 -0.00000
97 -0.1992 -0.00000
98 -0.1080 -0.00000
99 -0.0524 -0.00000
100 -0.0263 -0.00000
101 0.1464 0.00000
102 0.2464 0.00000
103 0.2874 0.00000
104 0.3421 0.00000
105 0.3813 0.00000
106 0.4056 0.00000
107 0.5221 0.00000
108 0.5282 0.00000
109 0.5549 0.00000
110 0.6082 0.00000
111 0.6476 0.00000
112 0.6639 0.00000
113 0.6729 0.00000
114 0.7022 0.00000
115 0.7479 0.00000
116 0.7690 0.00000
117 0.8047 0.00000
118 0.8186 0.00000
119 0.8370 0.00000
120 0.8508 0.00000
121 0.9064 0.00000
122 0.9197 0.00000
123 0.9272 0.00000
124 1.0474 0.00000
125 1.0532 0.00000
126 1.0780 0.00000
127 1.0982 0.00000
128 1.1156 0.00000
129 1.1572 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.000 0.002 0.004 -0.001 -0.006 -0.014 0.005
0.001 0.002 -4.316 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.001 -0.003 0.001 -4.310 0.005 -0.002 8.435
-0.004 -0.006 8.447 -0.003 0.005 -18.663 0.005 -0.009
-0.010 -0.014 -0.003 8.442 -0.002 0.005 -18.654 0.003
0.004 0.005 0.005 -0.002 8.435 -0.009 0.003 -18.641
total augmentation occupancy for first ion, spin component: 1
7.248 -3.071 0.101 0.203 -0.038 0.015 0.032 -0.006
-3.071 1.328 -0.076 -0.160 0.037 -0.008 -0.018 0.004
0.101 -0.076 1.591 -0.001 -0.004 0.137 -0.003 0.005
0.203 -0.160 -0.001 1.587 0.001 -0.003 0.131 -0.002
-0.038 0.037 -0.004 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -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 5023.81983 3841.13223 5329.22354 626.61646 -454.60389 1362.67179
Hartree 7007.82597 5973.06249 7570.50949 526.81151 -382.21396 1314.86102
E(xc) -723.83223 -724.09675 -723.89911 0.27572 -0.29791 -0.07784
Local -14023.29880-11803.18320-14866.96264 -1145.43123 815.15026 -2679.34231
n-local -65.28570 -62.95387 -64.69842 0.03831 -0.27506 -1.35609
augment 10.96233 10.20177 10.07498 -0.36699 1.46295 -0.05452
Kinetic 2746.10823 2742.09528 2721.82503 -7.66022 20.73618 3.39557
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.9376212 -10.9793009 -11.1643690 0.2835578 -0.0414343 0.0976198
in kB -1.9471121 -1.9545319 -1.9874777 0.0504789 -0.0073761 0.0173782
external PRESSURE = -1.9630405 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.964E+02 -.309E+02 -.107E+03 -.952E+02 0.295E+02 0.103E+03 -.115E+01 0.136E+01 0.328E+01 0.544E-04 -.697E-04 0.117E-03
0.551E+02 0.183E+03 0.277E+02 -.548E+02 -.179E+03 -.274E+02 -.302E+00 -.303E+01 -.261E+00 0.155E-03 -.416E-04 0.389E-04
0.152E+03 0.112E+03 0.248E+02 -.151E+03 -.109E+03 -.245E+02 -.165E+01 -.260E+01 -.249E+00 0.460E-04 0.368E-04 0.112E-04
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0.775E+02 -.575E+02 -.911E+02 -.746E+02 0.569E+02 0.898E+02 -.282E+01 0.667E+00 0.125E+01 -.221E-03 0.164E-03 0.991E-04
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0.720E+02 -.557E+02 -.103E+03 -.789E+02 0.528E+02 0.121E+03 0.691E+01 0.291E+01 -.176E+02 0.741E-03 -.181E-03 0.222E-03
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0.864E+01 -.737E+02 -.428E+02 -.751E+01 0.786E+02 0.446E+02 -.113E+01 -.485E+01 -.178E+01 0.131E-04 -.655E-05 0.510E-04
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0.857E+02 -.192E+02 -.261E+02 -.924E+02 0.214E+02 0.250E+02 0.674E+01 -.224E+01 0.112E+01 0.248E-03 -.826E-04 0.276E-04
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-.361E+02 -.626E+02 0.744E+02 0.391E+02 0.694E+02 -.772E+02 -.297E+01 -.686E+01 0.287E+01 -.125E-04 -.215E-05 -.713E-04
0.145E+02 -.408E+01 -.813E+02 -.145E+02 0.307E+01 0.867E+02 0.330E-01 0.100E+01 -.531E+01 -.628E-04 0.344E-04 0.967E-04
0.416E+02 0.248E+02 0.521E+01 -.448E+02 -.285E+02 -.755E+01 0.326E+01 0.366E+01 0.235E+01 -.110E-03 0.321E-05 -.188E-04
0.403E+02 -.652E+02 -.103E+02 -.424E+02 0.700E+02 0.953E+01 0.212E+01 -.479E+01 0.779E+00 -.709E-04 0.432E-04 0.161E-04
0.111E+02 -.819E+02 0.139E+02 -.113E+02 0.869E+02 -.161E+02 0.170E+00 -.493E+01 0.214E+01 -.200E-04 -.907E-04 0.546E-04
0.425E+01 -.353E+02 -.735E+02 -.402E+01 0.359E+02 0.788E+02 -.228E+00 -.556E+00 -.532E+01 -.273E-04 -.166E-04 0.204E-04
0.620E+02 -.147E+02 -.425E+00 -.667E+02 0.124E+02 -.674E+00 0.473E+01 0.232E+01 0.110E+01 0.129E-04 0.327E-05 0.365E-04
-.355E+02 -.889E+02 0.867E+02 0.375E+02 0.952E+02 -.917E+02 -.205E+01 -.627E+01 0.504E+01 -.238E-04 -.915E-04 -.309E-04
-.372E+02 -.903E+02 -.710E+02 0.375E+02 0.963E+02 0.767E+02 -.341E+00 -.605E+01 -.568E+01 -.150E-04 -.535E-04 0.205E-05
-.464E+02 0.150E+02 0.512E+02 0.471E+02 -.152E+02 -.542E+02 -.727E+00 0.156E+00 0.298E+01 0.643E-04 0.255E-04 -.769E-04
-.711E+02 0.256E+02 -.192E+02 0.736E+02 -.264E+02 0.209E+02 -.243E+01 0.840E+00 -.170E+01 0.797E-04 -.116E-04 -.162E-04
0.374E+02 0.437E+02 -.238E+00 -.401E+02 -.450E+02 0.123E+01 0.263E+01 0.134E+01 -.986E+00 -.103E-03 -.369E-04 -.250E-04
0.703E+01 0.132E+01 0.522E+02 -.757E+01 0.460E+00 -.547E+02 0.537E+00 -.179E+01 0.249E+01 -.528E-04 0.286E-04 -.863E-04
0.374E+02 -.277E+01 -.276E+02 -.398E+02 0.478E+01 0.278E+02 0.231E+01 -.201E+01 -.197E+00 -.130E-03 0.492E-04 0.275E-04
0.186E+02 0.570E+02 -.250E+02 -.197E+02 -.598E+02 0.254E+02 0.110E+01 0.286E+01 -.394E+00 -.608E-04 -.521E-04 0.136E-05
-.282E+02 -.580E+02 -.550E+02 0.295E+02 0.649E+02 0.567E+02 -.133E+01 -.689E+01 -.167E+01 0.150E-04 0.136E-03 0.626E-04
-.757E+02 0.573E+02 -.447E+02 0.813E+02 -.614E+02 0.462E+02 -.567E+01 0.415E+01 -.147E+01 0.999E-04 -.569E-04 0.239E-04
-.702E+02 0.116E+02 0.647E+02 0.753E+02 -.101E+02 -.695E+02 -.515E+01 -.153E+01 0.477E+01 0.308E-04 0.288E-04 -.232E-04
-.350E+02 0.832E+02 -.331E+02 0.370E+02 -.886E+02 0.374E+02 -.195E+01 0.539E+01 -.432E+01 0.197E-05 -.609E-05 0.172E-04
-----------------------------------------------------------------------------------------------
0.395E+02 -.588E+02 -.318E+02 -.149E-12 0.384E-12 -.711E-13 -.395E+02 0.588E+02 0.318E+02 0.152E-05 -.133E-02 -.487E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23004 10.56461 4.71059 0.004037 0.003366 -0.013849
7.78882 7.96171 3.97759 0.016208 -0.008558 0.007978
3.88306 9.14046 3.22914 0.005193 -0.007316 0.002449
19.57559 12.75120 7.47987 0.003079 0.028471 0.004919
16.67954 11.59713 7.49963 0.017332 0.062711 -0.034353
18.07776 15.49385 7.47790 -0.009608 -0.011258 0.001023
7.84772 9.82505 4.08334 0.015248 0.006867 0.001464
4.82943 10.73462 3.49512 -0.003581 -0.000813 0.009466
10.59235 10.80989 5.22465 -0.000440 -0.032150 -0.008386
13.26613 9.51954 5.23386 -0.002337 -0.043871 0.017313
11.02283 8.46659 7.09018 0.005441 0.009039 -0.000361
18.39165 11.47509 6.76148 -0.001535 0.003213 -0.008725
19.50579 14.48504 6.80751 -0.038547 -0.031386 -0.023827
19.29952 8.42237 6.70703 0.027131 0.024663 0.015701
17.35302 6.39355 5.65080 0.010851 0.045405 0.016134
17.19986 7.31248 8.57466 0.020462 0.009596 0.078643
8.22601 10.48783 2.61643 0.002114 -0.020990 0.003757
9.04809 10.23037 5.14743 -0.007456 -0.002288 -0.011358
5.56476 11.25083 2.08129 0.006296 -0.000174 -0.002041
3.76920 11.95774 3.89924 0.014683 -0.002675 0.000342
18.32125 11.64032 5.11589 -0.001391 0.032853 0.005266
18.98233 9.98061 7.12536 0.017343 -0.017808 -0.002535
19.37651 14.26931 5.14961 0.019668 0.004681 0.012097
20.93298 15.31162 7.04215 0.030631 0.018883 0.004349
11.63485 9.55085 5.84831 -0.023754 0.003852 0.009636
10.14931 9.22306 8.37153 -0.021024 -0.004792 -0.011345
13.92358 11.11260 5.32619 0.013722 0.059424 -0.002514
17.94046 7.37930 6.98015 -0.014426 -0.031209 -0.060161
18.25684 7.68816 9.88114 -0.056942 -0.036647 -0.046800
18.40412 5.14080 5.09180 0.010203 -0.000590 -0.022310
5.88206 9.99256 5.58748 -0.005122 -0.005084 0.007379
6.46533 11.58121 5.07303 0.002851 0.004186 -0.003334
7.46020 10.88928 2.15504 -0.008909 0.006658 -0.010463
7.63459 7.50202 4.96535 -0.004110 -0.004431 0.000165
8.74084 7.58104 3.57613 -0.012096 0.002703 0.005927
6.98615 7.61933 3.30740 -0.011723 -0.001414 -0.006458
3.08771 9.26404 2.47844 -0.004494 0.003878 -0.004833
3.41707 8.78522 4.16201 -0.000952 0.005532 -0.004314
4.55555 8.34426 2.87490 -0.006855 0.002942 0.001293
5.00984 11.71289 1.43335 -0.004957 0.004013 -0.002630
2.91773 11.71053 4.29015 -0.005136 -0.005715 0.003967
11.08359 11.20838 3.87610 0.003946 0.007152 0.001715
10.55798 11.98562 6.13956 -0.000089 0.019496 0.016851
13.98791 8.47195 6.02452 -0.006787 0.009092 -0.013667
13.33062 9.17320 3.78412 -0.004586 -0.014329 -0.029316
10.07846 7.48362 6.48635 -0.000435 -0.000861 -0.003791
12.20683 7.78187 7.67978 0.000991 -0.002409 -0.002937
9.20042 9.55278 8.20744 0.010850 -0.005983 -0.000436
10.62920 9.83082 9.03148 0.001304 0.007454 0.004358
14.61242 11.41299 4.63904 -0.011403 -0.014611 -0.003187
14.09953 11.55763 6.22486 -0.040562 -0.016228 -0.039467
19.45165 12.78252 8.57618 0.002770 -0.002073 -0.003662
20.59730 12.37610 7.29310 0.015106 0.001842 -0.002070
18.69191 12.48810 4.78892 -0.014032 -0.028545 0.010328
16.68325 11.39910 8.57981 0.005144 -0.002214 0.069525
16.01967 10.85852 7.02158 0.022310 -0.026157 0.011354
16.24549 12.59728 7.33461 0.020281 -0.035533 0.014136
18.05469 16.50216 7.03696 0.000088 0.007755 -0.002236
18.13901 15.60411 8.57206 -0.000156 0.004000 0.000374
17.11521 15.01041 7.24986 0.015267 0.008108 0.004315
19.61667 15.01757 4.58039 0.000849 -0.002994 -0.000815
20.94372 16.01257 7.71118 0.001375 0.006245 0.003103
19.64652 8.32144 5.25570 -0.004801 0.001281 0.005612
20.47597 8.01495 7.52902 -0.005088 0.004515 -0.003218
16.10047 5.75457 6.14388 -0.010787 -0.002098 0.004522
17.10843 7.25182 4.45703 -0.000193 -0.005062 0.010160
16.08444 8.30035 8.66933 -0.006607 -0.003553 0.002843
16.68413 5.92399 8.75182 0.003332 -0.004878 -0.002282
18.45368 8.65958 10.10443 0.008392 0.030581 0.005295
19.06696 7.10579 10.07704 0.015523 -0.001963 0.006479
19.14295 5.36191 4.42779 -0.015680 0.000139 0.004010
18.69078 4.38541 5.71004 -0.003420 -0.011931 0.003430
-----------------------------------------------------------------------------------
total drift: 0.023362 -0.044821 0.011786
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.4988605430 eV
energy without entropy= -383.5489075013 energy(sigma->0) = -383.51554286
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.673 1.506 0.017 2.196
6 0.672 1.504 0.017 2.193
7 0.667 0.959 0.333 1.959
8 0.672 0.958 0.317 1.947
9 0.677 0.961 0.266 1.904
10 0.679 0.985 0.239 1.902
11 0.679 0.981 0.235 1.895
12 0.666 0.960 0.335 1.961
13 0.672 0.959 0.318 1.949
14 0.673 0.966 0.275 1.914
15 0.679 0.981 0.235 1.895
16 0.679 0.979 0.237 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.970 0.005 4.211
19 1.242 2.954 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.948 0.010 4.202
22 1.234 2.977 0.005 4.216
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.200
25 0.974 2.194 0.006 3.174
26 0.964 2.234 0.014 3.211
27 0.964 2.236 0.014 3.213
28 0.975 2.195 0.006 3.176
29 0.961 2.240 0.014 3.216
30 0.964 2.233 0.014 3.211
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
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 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563004. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7972. 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): 696.649
User time (sec): 620.576
System time (sec): 76.074
Elapsed time (sec): 697.440
Maximum memory used (kb): 1305024.
Average memory used (kb): N/A
Minor page faults: 369602
Major page faults: 0
Voluntary context switches: 12871