iterations/neb0_image07_iter28_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 04:02:05
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 0.218 0.526 0.331- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.270 0.396 0.283- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.140 0.455 0.233- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.644 0.641 0.481- 53 1.10 52 1.10 13 1.86 12 1.86
5 0.549 0.583 0.490- 56 1.10 55 1.10 57 1.11 12 1.86
6 0.592 0.777 0.481- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.272 0.489 0.290- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.172 0.535 0.251- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.364 0.539 0.365- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.451 0.473 0.363- 45 1.50 44 1.51 27 1.73 25 1.74
11 0.378 0.421 0.491- 46 1.49 47 1.49 26 1.73 25 1.76
12 0.604 0.577 0.436- 22 1.65 21 1.66 5 1.86 4 1.86
13 0.640 0.727 0.436- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.633 0.423 0.430- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.568 0.322 0.359- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.563 0.367 0.554- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.285 0.522 0.192- 33 0.98 7 1.65
18 0.312 0.510 0.361- 9 1.65 7 1.65
19 0.196 0.561 0.156- 40 0.97 8 1.68
20 0.136 0.596 0.278- 41 0.97 8 1.67
21 0.599 0.584 0.326- 54 0.98 12 1.66
22 0.623 0.501 0.457- 14 1.65 12 1.65
23 0.635 0.715 0.326- 61 0.97 13 1.68
24 0.687 0.768 0.452- 62 0.97 13 1.66
25 0.398 0.475 0.407- 10 1.74 9 1.75 11 1.76
26 0.349 0.459 0.576- 48 1.02 49 1.02 11 1.73
27 0.469 0.556 0.362- 51 1.02 50 1.02 10 1.73
28 0.587 0.371 0.448- 14 1.73 16 1.76 15 1.76
29 0.598 0.386 0.641- 69 1.02 70 1.02 16 1.72
30 0.603 0.259 0.322- 71 1.02 72 1.02 15 1.73
31 0.207 0.498 0.390- 1 1.10
32 0.226 0.577 0.356- 1 1.10
33 0.259 0.542 0.161- 17 0.98
34 0.265 0.373 0.349- 2 1.10
35 0.302 0.377 0.256- 2 1.10
36 0.244 0.379 0.238- 2 1.10
37 0.114 0.461 0.183- 3 1.10
38 0.125 0.437 0.295- 3 1.10
39 0.163 0.415 0.209- 3 1.10
40 0.178 0.584 0.113- 19 0.97
41 0.108 0.583 0.304- 20 0.97
42 0.380 0.558 0.276- 9 1.49
43 0.363 0.597 0.427- 9 1.49
44 0.477 0.423 0.418- 10 1.51
45 0.455 0.453 0.266- 10 1.50
46 0.347 0.372 0.450- 11 1.49
47 0.418 0.387 0.529- 11 1.49
48 0.317 0.476 0.565- 26 1.02
49 0.365 0.490 0.620- 26 1.02
50 0.496 0.567 0.324- 27 1.02
51 0.472 0.577 0.424- 27 1.02
52 0.638 0.641 0.554- 4 1.10
53 0.678 0.622 0.469- 4 1.10
54 0.612 0.626 0.302- 21 0.98
55 0.548 0.575 0.562- 5 1.10
56 0.531 0.541 0.458- 5 1.10
57 0.532 0.631 0.474- 5 1.11
58 0.591 0.827 0.452- 6 1.10
59 0.594 0.782 0.554- 6 1.10
60 0.560 0.753 0.466- 6 1.10
61 0.643 0.753 0.288- 23 0.97
62 0.687 0.803 0.497- 24 0.97
63 0.644 0.418 0.333- 14 1.49
64 0.672 0.403 0.485- 14 1.49
65 0.526 0.290 0.392- 15 1.49
66 0.560 0.365 0.280- 15 1.49
67 0.525 0.417 0.561- 16 1.49
68 0.545 0.298 0.566- 16 1.49
69 0.604 0.435 0.656- 29 1.02
70 0.625 0.357 0.655- 29 1.02
71 0.627 0.270 0.278- 30 1.02
72 0.612 0.221 0.363- 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)
0.218480960 0.526284130 0.331472150
0.270458950 0.396047440 0.282785420
0.140263740 0.455045470 0.232773430
0.643569500 0.640509560 0.481152450
0.548860890 0.582726750 0.489815080
0.591791110 0.776614410 0.481034370
0.272366140 0.489242110 0.289602670
0.171807170 0.534780370 0.250566740
0.363606230 0.538628650 0.365478770
0.451407100 0.473439290 0.362702240
0.377921690 0.420815210 0.490718240
0.604393190 0.576713550 0.435547810
0.639568210 0.726676890 0.436040700
0.632656090 0.422736890 0.429570500
0.567634430 0.321574670 0.359095590
0.562519120 0.367489450 0.554251120
0.284965010 0.522093510 0.191655610
0.312091890 0.509884990 0.360661880
0.196261250 0.560823000 0.156330140
0.136406470 0.595798300 0.277691270
0.599034850 0.584497130 0.325832630
0.622626940 0.500861090 0.457401800
0.635035880 0.715386310 0.325721400
0.687061910 0.768012640 0.451731740
0.397734030 0.474787400 0.407065750
0.348935040 0.459090290 0.576141180
0.468675630 0.555959230 0.362259600
0.587214930 0.370973910 0.448043020
0.597962900 0.386336090 0.640831990
0.602570380 0.258780610 0.321578480
0.206875050 0.497673630 0.389956010
0.226370540 0.577106790 0.355630470
0.259490580 0.542482330 0.161038210
0.265284900 0.373013640 0.348596800
0.302177660 0.377025980 0.256000700
0.243688280 0.379035280 0.238036690
0.113744730 0.461256750 0.182738380
0.124720710 0.437361400 0.294984250
0.162647050 0.415191150 0.209212740
0.177720850 0.583751170 0.113009700
0.108020590 0.583330430 0.303690540
0.380097870 0.558369070 0.275666980
0.362842010 0.597363280 0.426976190
0.477026860 0.423498280 0.417701090
0.454567650 0.453354070 0.266264240
0.346601990 0.371807320 0.450127310
0.417761380 0.387097630 0.529407820
0.317382070 0.475700990 0.564666340
0.365053000 0.489683900 0.619795010
0.495800840 0.566914340 0.323855400
0.471753540 0.577253790 0.423738830
0.637834900 0.641014740 0.553810870
0.677539340 0.621695280 0.468983050
0.611801930 0.626002170 0.302006660
0.548443060 0.574544940 0.562444600
0.530593840 0.541467910 0.457967780
0.532206770 0.630820410 0.474016270
0.591056220 0.827028850 0.451598470
0.593833860 0.782228100 0.553955190
0.559681570 0.752579140 0.465857290
0.643039120 0.752757860 0.287743360
0.687323710 0.802810790 0.496582920
0.644059240 0.418094380 0.332913700
0.671841460 0.402752560 0.484590300
0.525947030 0.289706510 0.392201430
0.559508280 0.364594920 0.279777190
0.525481870 0.416975350 0.561412470
0.545348410 0.298117010 0.566046610
0.604249010 0.435005140 0.656306080
0.624930390 0.357131870 0.654500570
0.627262660 0.270019810 0.277582710
0.612185410 0.221074590 0.362863120
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)
0.21848096 0.52628413 0.33147215
0.27045895 0.39604744 0.28278542
0.14026374 0.45504547 0.23277343
0.64356950 0.64050956 0.48115245
0.54886089 0.58272675 0.48981508
0.59179111 0.77661441 0.48103437
0.27236614 0.48924211 0.28960267
0.17180717 0.53478037 0.25056674
0.36360623 0.53862865 0.36547877
0.45140710 0.47343929 0.36270224
0.37792169 0.42081521 0.49071824
0.60439319 0.57671355 0.43554781
0.63956821 0.72667689 0.43604070
0.63265609 0.42273689 0.42957050
0.56763443 0.32157467 0.35909559
0.56251912 0.36748945 0.55425112
0.28496501 0.52209351 0.19165561
0.31209189 0.50988499 0.36066188
0.19626125 0.56082300 0.15633014
0.13640647 0.59579830 0.27769127
0.59903485 0.58449713 0.32583263
0.62262694 0.50086109 0.45740180
0.63503588 0.71538631 0.32572140
0.68706191 0.76801264 0.45173174
0.39773403 0.47478740 0.40706575
0.34893504 0.45909029 0.57614118
0.46867563 0.55595923 0.36225960
0.58721493 0.37097391 0.44804302
0.59796290 0.38633609 0.64083199
0.60257038 0.25878061 0.32157848
0.20687505 0.49767363 0.38995601
0.22637054 0.57710679 0.35563047
0.25949058 0.54248233 0.16103821
0.26528490 0.37301364 0.34859680
0.30217766 0.37702598 0.25600070
0.24368828 0.37903528 0.23803669
0.11374473 0.46125675 0.18273838
0.12472071 0.43736140 0.29498425
0.16264705 0.41519115 0.20921274
0.17772085 0.58375117 0.11300970
0.10802059 0.58333043 0.30369054
0.38009787 0.55836907 0.27566698
0.36284201 0.59736328 0.42697619
0.47702686 0.42349828 0.41770109
0.45456765 0.45335407 0.26626424
0.34660199 0.37180732 0.45012731
0.41776138 0.38709763 0.52940782
0.31738207 0.47570099 0.56466634
0.36505300 0.48968390 0.61979501
0.49580084 0.56691434 0.32385540
0.47175354 0.57725379 0.42373883
0.63783490 0.64101474 0.55381087
0.67753934 0.62169528 0.46898305
0.61180193 0.62600217 0.30200666
0.54844306 0.57454494 0.56244460
0.53059384 0.54146791 0.45796778
0.53220677 0.63082041 0.47401627
0.59105622 0.82702885 0.45159847
0.59383386 0.78222810 0.55395519
0.55968157 0.75257914 0.46585729
0.64303912 0.75275786 0.28774336
0.68732371 0.80281079 0.49658292
0.64405924 0.41809438 0.33291370
0.67184146 0.40275256 0.48459030
0.52594703 0.28970651 0.39220143
0.55950828 0.36459492 0.27977719
0.52548187 0.41697535 0.56141247
0.54534841 0.29811701 0.56604661
0.60424901 0.43500514 0.65630608
0.62493039 0.35713187 0.65450057
0.62726266 0.27001981 0.27758271
0.61218541 0.22107459 0.36286312
position of ions in cartesian coordinates (Angst):
6.55442880 10.52568260 4.97208225
8.11376850 7.92094880 4.24178130
4.20791220 9.10090940 3.49160145
19.30708500 12.81019120 7.21728675
16.46582670 11.65453500 7.34722620
17.75373330 15.53228820 7.21551555
8.17098420 9.78484220 4.34404005
5.15421510 10.69560740 3.75850110
10.90818690 10.77257300 5.48218155
13.54221300 9.46878580 5.44053360
11.33765070 8.41630420 7.36077360
18.13179570 11.53427100 6.53321715
19.18704630 14.53353780 6.54061050
18.97968270 8.45473780 6.44355750
17.02903290 6.43149340 5.38643385
16.87557360 7.34978900 8.31376680
8.54895030 10.44187020 2.87483415
9.36275670 10.19769980 5.40992820
5.88783750 11.21646000 2.34495210
4.09219410 11.91596600 4.16536905
17.97104550 11.68994260 4.88748945
18.67880820 10.01722180 6.86102700
19.05107640 14.30772620 4.88582100
20.61185730 15.36025280 6.77597610
11.93202090 9.49574800 6.10598625
10.46805120 9.18180580 8.64211770
14.06026890 11.11918460 5.43389400
17.61644790 7.41947820 6.72064530
17.93888700 7.72672180 9.61247985
18.07711140 5.17561220 4.82367720
6.20625150 9.95347260 5.84934015
6.79111620 11.54213580 5.33445705
7.78471740 10.84964660 2.41557315
7.95854700 7.46027280 5.22895200
9.06532980 7.54051960 3.84001050
7.31064840 7.58070560 3.57055035
3.41234190 9.22513500 2.74107570
3.74162130 8.74722800 4.42476375
4.87941150 8.30382300 3.13819110
5.33162550 11.67502340 1.69514550
3.24061770 11.66660860 4.55535810
11.40293610 11.16738140 4.13500470
10.88526030 11.94726560 6.40464285
14.31080580 8.46996560 6.26551635
13.63702950 9.06708140 3.99396360
10.39805970 7.43614640 6.75190965
12.53284140 7.74195260 7.94111730
9.52146210 9.51401980 8.46999510
10.95159000 9.79367800 9.29692515
14.87402520 11.33828680 4.85783100
14.15260620 11.54507580 6.35608245
19.13504700 12.82029480 8.30716305
20.32618020 12.43390560 7.03474575
18.35405790 12.52004340 4.53009990
16.45329180 11.49089880 8.43666900
15.91781520 10.82935820 6.86951670
15.96620310 12.61640820 7.11024405
17.73168660 16.54057700 6.77397705
17.81501580 15.64456200 8.30932785
16.79044710 15.05158280 6.98785935
19.29117360 15.05515720 4.31615040
20.61971130 16.05621580 7.44874380
19.32177720 8.36188760 4.99370550
20.15524380 8.05505120 7.26885450
15.77841090 5.79413020 5.88302145
16.78524840 7.29189840 4.19665785
15.76445610 8.33950700 8.42118705
16.36045230 5.96234020 8.49069915
18.12747030 8.70010280 9.84459120
18.74791170 7.14263740 9.81750855
18.81787980 5.40039620 4.16374065
18.36556230 4.42149180 5.44294680
--------------------------------------------------------------------------------------------------------
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 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2386
Maximum index for augmentation-charges 1422 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1450018E+04 (-0.4422954E+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 = 15070.32376381
-Hartree energ DENC = -20587.26223175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25302932
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01424371
eigenvalues EBANDS = -1103.13248239
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.01778746 eV
energy without entropy = 1450.03203117 energy(sigma->0) = 1450.02253536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1222710E+04 (-0.1146356E+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 = 15070.32376381
-Hartree energ DENC = -20587.26223175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25302932
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04756151
eigenvalues EBANDS = -2325.90427119
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.30780388 eV
energy without entropy = 227.26024237 energy(sigma->0) = 227.29195004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5921987E+03 (-0.5886445E+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 = 15070.32376381
-Hartree energ DENC = -20587.26223175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25302932
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02707613
eigenvalues EBANDS = -2918.08246924
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.89087955 eV
energy without entropy = -364.91795568 energy(sigma->0) = -364.89990492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6812026E+02 (-0.6787308E+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 = 15070.32376381
-Hartree energ DENC = -20587.26223175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25302932
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03874513
eigenvalues EBANDS = -2986.21439736
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.01113867 eV
energy without entropy = -433.04988380 energy(sigma->0) = -433.02405372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1499785E+01 (-0.1497008E+01)
number of electron 183.9999950 magnetization
augmentation part 8.2803816 magnetization
Broyden mixing:
rms(total) = 0.42610E+01 rms(broyden)= 0.42586E+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 = 15070.32376381
-Hartree energ DENC = -20587.26223175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.25302932
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03917169
eigenvalues EBANDS = -2987.71460881
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.51092356 eV
energy without entropy = -434.55009525 energy(sigma->0) = -434.52398079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4571865E+02 (-0.1484846E+02)
number of electron 183.9999952 magnetization
augmentation part 6.3800018 magnetization
Broyden mixing:
rms(total) = 0.20789E+01 rms(broyden)= 0.20781E+01
rms(prec ) = 0.21169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1498
1.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15070.32376381
-Hartree energ DENC = -21015.07808283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.47261682
PAW double counting = 10126.33488547 -9980.84130500
entropy T*S EENTRO = 0.03860989
eigenvalues EBANDS = -2534.28446415
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.79227040 eV
energy without entropy = -388.83088029 energy(sigma->0) = -388.80514036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3421277E+01 (-0.1297362E+01)
number of electron 183.9999953 magnetization
augmentation part 6.0948061 magnetization
Broyden mixing:
rms(total) = 0.10395E+01 rms(broyden)= 0.10392E+01
rms(prec ) = 0.10644E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
1.2898 1.2898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15070.32376381
-Hartree energ DENC = -21157.10228117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.58398610
PAW double counting = 15018.53775644 -14873.75836415
entropy T*S EENTRO = 0.02074684
eigenvalues EBANDS = -2396.21830729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.37099382 eV
energy without entropy = -385.39174066 energy(sigma->0) = -385.37790943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1471366E+01 (-0.1842704E+00)
number of electron 183.9999952 magnetization
augmentation part 6.1874080 magnetization
Broyden mixing:
rms(total) = 0.43094E+00 rms(broyden)= 0.43087E+00
rms(prec ) = 0.45095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4638
2.2524 1.0694 1.0694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15070.32376381
-Hartree energ DENC = -21231.65749933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.58671046
PAW double counting = 17267.79381227 -17123.23024913
entropy T*S EENTRO = 0.05322767
eigenvalues EBANDS = -2324.01109934
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.89962799 eV
energy without entropy = -383.95285566 energy(sigma->0) = -383.91737054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5163552E+00 (-0.1682893E+00)
number of electron 183.9999953 magnetization
augmentation part 6.1645100 magnetization
Broyden mixing:
rms(total) = 0.11639E+00 rms(broyden)= 0.11620E+00
rms(prec ) = 0.13648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3152
2.3342 1.0703 1.0703 0.7860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15070.32376381
-Hartree energ DENC = -21314.14178245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.60912810
PAW double counting = 18908.05833061 -18763.78859080
entropy T*S EENTRO = 0.03054930
eigenvalues EBANDS = -2244.71637694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38327277 eV
energy without entropy = -383.41382207 energy(sigma->0) = -383.39345587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7449929E-01 (-0.1864987E-01)
number of electron 183.9999953 magnetization
augmentation part 6.1533924 magnetization
Broyden mixing:
rms(total) = 0.94812E-01 rms(broyden)= 0.94742E-01
rms(prec ) = 0.11084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1873
2.3022 1.1370 0.9271 0.7852 0.7852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15070.32376381
-Hartree energ DENC = -21334.68794126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23814626
PAW double counting = 19037.85355070 -18893.57398082
entropy T*S EENTRO = 0.03717715
eigenvalues EBANDS = -2224.74119493
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30877349 eV
energy without entropy = -383.34595064 energy(sigma->0) = -383.32116587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2626277E-01 (-0.1100836E-01)
number of electron 183.9999953 magnetization
augmentation part 6.1485862 magnetization
Broyden mixing:
rms(total) = 0.84587E-01 rms(broyden)= 0.84465E-01
rms(prec ) = 0.10188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1806
2.2489 1.3267 1.0880 1.0880 0.9128 0.4194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15070.32376381
-Hartree energ DENC = -21343.46252604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36661089
PAW double counting = 19022.59254757 -18878.27500024
entropy T*S EENTRO = 0.05194615
eigenvalues EBANDS = -2216.12155847
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28251072 eV
energy without entropy = -383.33445687 energy(sigma->0) = -383.29982610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.2253684E-01 (-0.1216621E-01)
number of electron 183.9999951 magnetization
augmentation part 6.1490350 magnetization
Broyden mixing:
rms(total) = 0.10641E+00 rms(broyden)= 0.10611E+00
rms(prec ) = 0.12103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1321
1.9950 1.9950 1.0670 1.0670 0.7139 0.7139 0.3728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15070.32376381
-Hartree energ DENC = -21356.76730774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.56979228
PAW double counting = 19007.60300288 -18863.23447065
entropy T*S EENTRO = 0.05395028
eigenvalues EBANDS = -2203.05041035
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25997388 eV
energy without entropy = -383.31392416 energy(sigma->0) = -383.27795731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.1950451E-01 (-0.2632735E-01)
number of electron 183.9999953 magnetization
augmentation part 6.1502519 magnetization
Broyden mixing:
rms(total) = 0.51992E-01 rms(broyden)= 0.51597E-01
rms(prec ) = 0.66094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1477
2.2914 2.2914 1.0875 1.0875 0.7574 0.7574 0.5172 0.3915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15070.32376381
-Hartree energ DENC = -21367.50825623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75328111
PAW double counting = 19001.41181698 -18857.01771347
entropy T*S EENTRO = 0.05598746
eigenvalues EBANDS = -2192.50105462
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24046937 eV
energy without entropy = -383.29645683 energy(sigma->0) = -383.25913186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1094521E-01 (-0.1756419E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1454019 magnetization
Broyden mixing:
rms(total) = 0.54254E-01 rms(broyden)= 0.54108E-01
rms(prec ) = 0.63947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1022
2.4605 2.4605 1.1043 1.1043 0.8643 0.6258 0.6258 0.3987 0.2758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15070.32376381
-Hartree energ DENC = -21382.41148599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00698569
PAW double counting = 19000.49924448 -18856.07680967
entropy T*S EENTRO = 0.04921484
eigenvalues EBANDS = -2177.86214293
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22952416 eV
energy without entropy = -383.27873900 energy(sigma->0) = -383.24592911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1816671E-02 (-0.2111976E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1436406 magnetization
Broyden mixing:
rms(total) = 0.54634E-01 rms(broyden)= 0.54472E-01
rms(prec ) = 0.63475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1460
2.7365 2.7365 1.1380 1.1380 1.0263 0.8118 0.8118 0.3799 0.3408 0.3408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15070.32376381
-Hartree energ DENC = -21388.85888171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09629872
PAW double counting = 18992.15757117 -18847.72043819
entropy T*S EENTRO = 0.05150713
eigenvalues EBANDS = -2171.51923402
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22770749 eV
energy without entropy = -383.27921462 energy(sigma->0) = -383.24487653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.4605711E-03 (-0.1173300E-02)
number of electron 183.9999952 magnetization
augmentation part 6.1430543 magnetization
Broyden mixing:
rms(total) = 0.27613E-01 rms(broyden)= 0.27588E-01
rms(prec ) = 0.33659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1759
3.1613 2.5572 1.2772 1.2772 0.8769 0.8769 0.9682 0.8239 0.3840 0.3661
0.3661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15070.32376381
-Hartree energ DENC = -21401.38607353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.25132215
PAW double counting = 18970.70350053 -18826.24691297
entropy T*S EENTRO = 0.05066723
eigenvalues EBANDS = -2159.16521974
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22724692 eV
energy without entropy = -383.27791415 energy(sigma->0) = -383.24413600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9810407E-02 (-0.7664562E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1426366 magnetization
Broyden mixing:
rms(total) = 0.10598E-01 rms(broyden)= 0.10467E-01
rms(prec ) = 0.15555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3091
4.1847 2.4865 1.9465 1.4068 1.0493 1.0493 0.8634 0.8634 0.7437 0.3844
0.3654 0.3654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15070.32376381
-Hartree energ DENC = -21410.68387604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33359659
PAW double counting = 18957.57015874 -18813.11027337
entropy T*S EENTRO = 0.05145657
eigenvalues EBANDS = -2149.96358922
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23705733 eV
energy without entropy = -383.28851389 energy(sigma->0) = -383.25420952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1381243E-01 (-0.4528678E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1424050 magnetization
Broyden mixing:
rms(total) = 0.85764E-02 rms(broyden)= 0.85532E-02
rms(prec ) = 0.10452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3347
4.6741 2.3772 2.3772 1.1951 1.1951 0.9423 0.9423 0.8772 0.8285 0.8285
0.3825 0.3656 0.3656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15070.32376381
-Hartree energ DENC = -21421.68264979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40083282
PAW double counting = 18939.70950595 -18795.24323943
entropy T*S EENTRO = 0.05094588
eigenvalues EBANDS = -2139.05173459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25086976 eV
energy without entropy = -383.30181564 energy(sigma->0) = -383.26785172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6060913E-02 (-0.1907854E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1425526 magnetization
Broyden mixing:
rms(total) = 0.10629E-01 rms(broyden)= 0.10623E-01
rms(prec ) = 0.11798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3185
4.9335 2.4506 2.4506 1.1528 1.1528 1.0707 1.0707 0.9855 0.7520 0.7520
0.5725 0.3835 0.3657 0.3657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15070.32376381
-Hartree energ DENC = -21424.41222287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41624897
PAW double counting = 18941.23464257 -18796.76850531
entropy T*S EENTRO = 0.05100928
eigenvalues EBANDS = -2136.34357271
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25693067 eV
energy without entropy = -383.30793995 energy(sigma->0) = -383.27393377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4002689E-02 (-0.3904538E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1423524 magnetization
Broyden mixing:
rms(total) = 0.13834E-01 rms(broyden)= 0.13828E-01
rms(prec ) = 0.15213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4159
5.6252 2.6713 2.4759 1.8503 1.1948 1.1948 0.8350 0.8350 0.8652 0.8652
0.8932 0.8185 0.3830 0.3656 0.3656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15070.32376381
-Hartree energ DENC = -21425.56833142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.41887185
PAW double counting = 18944.68639690 -18800.22057684
entropy T*S EENTRO = 0.05128355
eigenvalues EBANDS = -2135.19404681
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26093336 eV
energy without entropy = -383.31221692 energy(sigma->0) = -383.27802788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.8881792E-02 (-0.1271251E-03)
number of electron 183.9999952 magnetization
augmentation part 6.1421820 magnetization
Broyden mixing:
rms(total) = 0.61773E-02 rms(broyden)= 0.61387E-02
rms(prec ) = 0.70573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4706
6.4520 2.9526 2.3339 2.3339 1.1579 1.1579 0.9527 0.9527 1.0160 0.7790
0.7790 0.7738 0.7738 0.3831 0.3655 0.3655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15070.32376381
-Hartree energ DENC = -21427.49619419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40592986
PAW double counting = 18951.22695783 -18806.75887789
entropy T*S EENTRO = 0.05060868
eigenvalues EBANDS = -2133.26370886
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26981515 eV
energy without entropy = -383.32042384 energy(sigma->0) = -383.28668471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3439953E-02 (-0.4362302E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1420519 magnetization
Broyden mixing:
rms(total) = 0.50079E-02 rms(broyden)= 0.49918E-02
rms(prec ) = 0.55935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4580
6.5203 3.0997 2.2647 2.2647 1.1995 1.1995 1.1207 1.1207 0.7723 0.7723
0.9030 0.8446 0.8446 0.7448 0.3831 0.3655 0.3655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15070.32376381
-Hartree energ DENC = -21428.12497747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40180596
PAW double counting = 18952.76485729 -18808.29598907
entropy T*S EENTRO = 0.05088646
eigenvalues EBANDS = -2132.63530769
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27325511 eV
energy without entropy = -383.32414157 energy(sigma->0) = -383.29021726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.1590670E-02 (-0.2441632E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1421842 magnetization
Broyden mixing:
rms(total) = 0.29663E-02 rms(broyden)= 0.29466E-02
rms(prec ) = 0.33352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4599
6.9434 3.2941 2.2327 1.8200 1.3971 1.3971 1.2241 1.2241 0.8788 0.8788
0.7656 0.7656 0.8965 0.7960 0.6507 0.3655 0.3655 0.3831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15070.32376381
-Hartree energ DENC = -21428.28594265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39886037
PAW double counting = 18951.96935151 -18807.50093732
entropy T*S EENTRO = 0.05126025
eigenvalues EBANDS = -2132.47290735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27484578 eV
energy without entropy = -383.32610602 energy(sigma->0) = -383.29193253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9903621E-03 (-0.4227191E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1420647 magnetization
Broyden mixing:
rms(total) = 0.20808E-02 rms(broyden)= 0.20804E-02
rms(prec ) = 0.23747E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5305
7.2646 3.7060 2.2595 2.2595 1.8654 1.4650 1.1162 1.1162 1.0095 1.0095
0.8716 0.8716 0.7580 0.7580 0.8765 0.7575 0.3655 0.3655 0.3831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15070.32376381
-Hartree energ DENC = -21428.50954102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39877627
PAW double counting = 18951.82216575 -18807.35420522
entropy T*S EENTRO = 0.05120662
eigenvalues EBANDS = -2132.24970795
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27583614 eV
energy without entropy = -383.32704275 energy(sigma->0) = -383.29290501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.2139576E-02 (-0.1299626E-04)
number of electron 183.9999952 magnetization
augmentation part 6.1420580 magnetization
Broyden mixing:
rms(total) = 0.20272E-02 rms(broyden)= 0.20255E-02
rms(prec ) = 0.23211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5593
7.7594 4.1839 2.4405 2.4405 1.7460 1.3807 1.2315 1.2315 1.0143 1.0143
0.8754 0.8754 0.7617 0.7617 0.8198 0.8198 0.7162 0.3655 0.3655 0.3831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15070.32376381
-Hartree energ DENC = -21428.70994749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39598034
PAW double counting = 18953.14817469 -18808.68038116
entropy T*S EENTRO = 0.05123027
eigenvalues EBANDS = -2132.04850176
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27797572 eV
energy without entropy = -383.32920598 energy(sigma->0) = -383.29505247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4277454E-03 (-0.2067736E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1420019 magnetization
Broyden mixing:
rms(total) = 0.79696E-03 rms(broyden)= 0.79363E-03
rms(prec ) = 0.94015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5933
8.0547 4.5873 2.5629 2.5629 1.4002 1.4002 1.5201 1.5201 1.0281 1.0281
0.8875 0.8875 0.7545 0.7545 0.8870 0.8870 0.8847 0.7371 0.3655 0.3655
0.3831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15070.32376381
-Hartree energ DENC = -21428.78191144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39526860
PAW double counting = 18953.11557676 -18808.64774610
entropy T*S EENTRO = 0.05114697
eigenvalues EBANDS = -2131.97620766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27840346 eV
energy without entropy = -383.32955043 energy(sigma->0) = -383.29545245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3788714E-03 (-0.1535394E-05)
number of electron 183.9999952 magnetization
augmentation part 6.1419952 magnetization
Broyden mixing:
rms(total) = 0.51789E-03 rms(broyden)= 0.51683E-03
rms(prec ) = 0.61245E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6432
8.3493 5.1165 2.7939 2.6183 2.0793 1.3637 1.3637 1.3687 1.1513 1.1513
0.7591 0.7591 0.8810 0.8810 0.9575 0.9575 0.8677 0.8677 0.7488 0.3655
0.3655 0.3831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15070.32376381
-Hartree energ DENC = -21428.81130593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39468630
PAW double counting = 18952.72017553 -18808.25226749
entropy T*S EENTRO = 0.05112002
eigenvalues EBANDS = -2131.94666017
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27878233 eV
energy without entropy = -383.32990235 energy(sigma->0) = -383.29582234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2527578E-03 (-0.7944689E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1419906 magnetization
Broyden mixing:
rms(total) = 0.26474E-03 rms(broyden)= 0.26397E-03
rms(prec ) = 0.32249E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6565
8.4970 5.4402 2.8713 2.5597 2.0572 1.5047 1.5047 1.3555 1.3555 1.1100
1.1100 0.7588 0.7588 0.8811 0.8811 0.9170 0.9170 0.8836 0.8836 0.7389
0.3655 0.3655 0.3831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15070.32376381
-Hartree energ DENC = -21428.84045322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39481125
PAW double counting = 18952.12263701 -18807.65479291
entropy T*S EENTRO = 0.05110119
eigenvalues EBANDS = -2131.91780782
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27903509 eV
energy without entropy = -383.33013628 energy(sigma->0) = -383.29606882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6575594E-04 (-0.3206235E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1419864 magnetization
Broyden mixing:
rms(total) = 0.16453E-03 rms(broyden)= 0.16363E-03
rms(prec ) = 0.19474E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6909
8.5137 5.7440 3.1419 2.5619 2.2433 2.2433 1.3679 1.3679 1.1497 1.1497
1.1604 1.1604 0.7595 0.7595 0.8852 0.8852 1.0146 0.8976 0.8976 0.8129
0.7518 0.3655 0.3655 0.3831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15070.32376381
-Hartree energ DENC = -21428.84753191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39469235
PAW double counting = 18952.15426128 -18807.68646372
entropy T*S EENTRO = 0.05108406
eigenvalues EBANDS = -2131.91061230
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27910085 eV
energy without entropy = -383.33018490 energy(sigma->0) = -383.29612886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6441391E-04 (-0.2798875E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1419724 magnetization
Broyden mixing:
rms(total) = 0.37554E-03 rms(broyden)= 0.37459E-03
rms(prec ) = 0.42551E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7063
8.6424 6.0363 3.5794 2.5026 2.2660 2.2660 1.3985 1.3985 1.3828 1.3828
1.1552 1.1552 0.3655 0.3655 0.3831 0.7593 0.7593 0.8912 0.8912 0.8956
0.8956 0.9480 0.8021 0.8021 0.7330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15070.32376381
-Hartree energ DENC = -21428.85296938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39469709
PAW double counting = 18952.25456912 -18807.78675900
entropy T*S EENTRO = 0.05105812
eigenvalues EBANDS = -2131.90523062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27916526 eV
energy without entropy = -383.33022338 energy(sigma->0) = -383.29618463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2028530E-04 (-0.1383707E-06)
number of electron 183.9999952 magnetization
augmentation part 6.1419766 magnetization
Broyden mixing:
rms(total) = 0.20410E-03 rms(broyden)= 0.20387E-03
rms(prec ) = 0.23162E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6959
8.6285 6.1281 3.6833 2.5081 2.1584 2.1584 1.6923 1.6923 1.3210 1.3210
0.3655 0.3655 0.3831 0.7591 0.7591 1.1362 1.0621 1.0621 0.9251 0.9251
0.8897 0.8897 0.8918 0.8211 0.8211 0.7449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15070.32376381
-Hartree energ DENC = -21428.85989246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39470256
PAW double counting = 18952.26283494 -18807.79502805
entropy T*S EENTRO = 0.05106696
eigenvalues EBANDS = -2131.89833890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27918555 eV
energy without entropy = -383.33025250 energy(sigma->0) = -383.29620786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9739000E-05 (-0.5799277E-07)
number of electron 183.9999952 magnetization
augmentation part 6.1419766 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15070.32376381
-Hartree energ DENC = -21428.86286508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39468093
PAW double counting = 18952.20869401 -18807.74086691
entropy T*S EENTRO = 0.05107919
eigenvalues EBANDS = -2131.89538682
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27919528 eV
energy without entropy = -383.33027448 energy(sigma->0) = -383.29622168
--------------------------------------------------------------------------------------------------------
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 -57.5550 2 -57.4003 3 -57.9475 4 -57.6567 5 -57.5350
6 -58.0589 7 -93.0295 8 -93.4962 9 -93.0043 10 -92.7538
11 -92.7663 12 -93.1581 13 -93.6026 14 -93.1277 15 -92.8261
16 -92.7651 17 -79.3407 18 -79.6689 19 -80.4088 20 -80.2206
21 -79.5775 22 -79.8078 23 -80.5295 24 -80.3124 25 -71.9452
26 -72.2233 27 -72.1787 28 -71.9301 29 -72.1529 30 -72.3100
31 -41.6766 32 -41.5808 33 -43.3859 34 -41.1967 35 -41.1520
36 -41.2586 37 -41.7459 38 -41.7806 39 -41.7144 40 -44.7288
41 -44.6632 42 -39.6883 43 -39.7171 44 -39.6999 45 -39.6732
46 -39.7269 47 -39.8050 48 -42.9108 49 -42.9273 50 -42.8238
51 -42.8965 52 -41.8236 53 -41.7364 54 -43.5899 55 -41.3998
56 -41.3912 57 -41.4515 58 -41.8520 59 -41.8763 60 -41.8204
61 -44.8527 62 -44.7689 63 -39.9376 64 -39.8225 65 -39.8517
66 -39.8456 67 -39.7078 68 -39.7911 69 -42.8942 70 -42.8936
71 -43.0208 72 -43.0368
E-fermi : -5.1730 XC(G=0): -1.0239 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0967 2.00000
2 -24.9812 2.00000
3 -24.5503 2.00000
4 -24.4248 2.00000
5 -24.1835 2.00000
6 -24.0342 2.00000
7 -23.6650 2.00000
8 -23.5006 2.00000
9 -20.5487 2.00000
10 -20.4993 2.00000
11 -20.3250 2.00000
12 -20.3119 2.00000
13 -19.5351 2.00000
14 -19.4898 2.00000
15 -17.3486 2.00000
16 -17.2057 2.00000
17 -16.8613 2.00000
18 -16.6762 2.00000
19 -16.4269 2.00000
20 -16.2522 2.00000
21 -13.7312 2.00000
22 -13.5656 2.00000
23 -13.3907 2.00000
24 -13.1889 2.00000
25 -12.7754 2.00000
26 -12.7534 2.00000
27 -12.5872 2.00000
28 -12.4832 2.00000
29 -12.2772 2.00000
30 -12.0676 2.00000
31 -11.7214 2.00000
32 -11.5653 2.00000
33 -11.4254 2.00000
34 -11.3389 2.00000
35 -11.3092 2.00000
36 -11.2796 2.00000
37 -10.5630 2.00000
38 -10.5021 2.00000
39 -10.3036 2.00000
40 -10.1558 2.00000
41 -10.0531 2.00000
42 -9.9054 2.00000
43 -9.8918 2.00000
44 -9.7620 2.00000
45 -9.6694 2.00000
46 -9.6569 2.00000
47 -9.5504 2.00000
48 -9.5264 2.00000
49 -9.4361 2.00000
50 -9.3997 2.00000
51 -9.3047 2.00000
52 -9.2192 2.00000
53 -9.1375 2.00000
54 -9.0589 2.00000
55 -9.0531 2.00000
56 -8.8883 2.00000
57 -8.8453 2.00000
58 -8.6693 2.00000
59 -8.6293 2.00000
60 -8.6109 2.00000
61 -8.4935 2.00000
62 -8.4026 2.00000
63 -8.1991 2.00000
64 -8.1622 2.00000
65 -8.1520 2.00000
66 -8.0381 2.00000
67 -7.9116 2.00000
68 -7.8882 2.00000
69 -7.8586 2.00000
70 -7.7663 2.00000
71 -7.5344 2.00000
72 -7.4606 2.00000
73 -7.4461 2.00000
74 -7.3316 2.00000
75 -7.2005 2.00000
76 -7.1309 2.00000
77 -7.0561 2.00000
78 -7.0053 2.00000
79 -6.8899 2.00000
80 -6.8176 2.00000
81 -6.8097 2.00000
82 -6.6911 2.00000
83 -6.6891 2.00000
84 -6.5211 2.00000
85 -6.1020 2.00000
86 -6.0446 2.00000
87 -5.9036 2.00000
88 -5.8447 2.00002
89 -5.4048 2.06946
90 -5.3751 2.05237
91 -5.3381 1.99273
92 -5.3037 1.88542
93 -0.8372 -0.00000
94 -0.7478 -0.00000
95 -0.3906 -0.00000
96 -0.2850 -0.00000
97 -0.1917 -0.00000
98 -0.1092 -0.00000
99 -0.0311 -0.00000
100 0.0132 -0.00000
101 0.1634 0.00000
102 0.2549 0.00000
103 0.2694 0.00000
104 0.3443 0.00000
105 0.3874 0.00000
106 0.4120 0.00000
107 0.5207 0.00000
108 0.5588 0.00000
109 0.5765 0.00000
110 0.6219 0.00000
111 0.6646 0.00000
112 0.6767 0.00000
113 0.6957 0.00000
114 0.7165 0.00000
115 0.7613 0.00000
116 0.7917 0.00000
117 0.8130 0.00000
118 0.8276 0.00000
119 0.8501 0.00000
120 0.8770 0.00000
121 0.9114 0.00000
122 0.9286 0.00000
123 0.9665 0.00000
124 1.0627 0.00000
125 1.0755 0.00000
126 1.0834 0.00000
127 1.1079 0.00000
128 1.1490 0.00000
129 1.1751 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
10.178 13.534 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.534 17.996 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.443 -0.003 0.005
0.003 0.004 0.001 -4.312 0.001 -0.003 8.438 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.431
-0.004 -0.006 8.443 -0.003 0.005 -18.657 0.005 -0.010
-0.010 -0.013 -0.003 8.438 -0.002 0.005 -18.648 0.003
0.004 0.005 0.005 -0.002 8.431 -0.010 0.003 -18.635
total augmentation occupancy for first ion, spin component: 1
7.253 -3.073 0.100 0.201 -0.037 0.015 0.031 -0.006
-3.073 1.330 -0.075 -0.159 0.036 -0.008 -0.017 0.004
0.100 -0.075 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.201 -0.159 -0.000 1.586 0.002 -0.003 0.131 -0.002
-0.037 0.036 -0.005 0.002 1.601 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 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 4847.13592 4476.95074 5746.22432 691.31785 -471.70377 1253.02647
Hartree 6809.35807 6607.70016 8011.81586 599.15976 -402.37146 1211.38613
E(xc) -723.87081 -724.28943 -724.05413 0.21150 -0.29219 -0.04671
Local -13645.95057-13074.48361-15727.47834 -1284.91113 853.35509 -2468.17280
n-local -65.33672 -61.92390 -64.12016 -0.30687 -0.00794 -1.81816
augment 10.86424 10.14654 10.02986 -0.33473 1.41319 0.00380
Kinetic 2747.07776 2742.07677 2723.11875 -3.63649 19.73562 7.12995
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.9593701 -11.0599792 -11.7011125 1.4998942 0.1285407 1.5086672
in kB -1.4169247 -1.9688942 -2.0830286 0.2670107 0.0228828 0.2685725
external PRESSURE = -1.8229492 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
-----------------------------------------------------------------------------------------------
0.103E+03 -.310E+02 -.107E+03 -.102E+03 0.297E+02 0.103E+03 -.119E+01 0.137E+01 0.328E+01 -.126E-03 -.377E-04 0.442E-04
0.619E+02 0.184E+03 0.280E+02 -.616E+02 -.181E+03 -.277E+02 -.319E+00 -.303E+01 -.283E+00 -.433E-04 -.162E-03 -.897E-04
0.157E+03 0.112E+03 0.251E+02 -.156E+03 -.109E+03 -.248E+02 -.167E+01 -.259E+01 -.240E+00 -.522E-04 0.177E-04 -.724E-05
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0.577E+02 -.723E+02 -.112E+03 -.548E+02 0.721E+02 0.111E+03 -.286E+01 0.201E+00 0.722E+00 0.166E-03 -.712E-04 0.213E-03
0.508E+02 -.153E+03 -.629E+02 -.487E+02 0.152E+03 0.617E+02 -.212E+01 0.166E+01 0.120E+01 0.296E-04 -.870E-04 0.144E-03
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0.864E+02 -.572E+02 -.105E+03 -.933E+02 0.545E+02 0.123E+03 0.686E+01 0.273E+01 -.178E+02 -.250E-03 0.642E-04 -.248E-03
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0.872E+02 -.193E+02 -.263E+02 -.939E+02 0.215E+02 0.252E+02 0.672E+01 -.226E+01 0.118E+01 -.179E-03 0.672E-04 0.197E-04
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-.385E+02 -.622E+02 0.778E+02 0.415E+02 0.689E+02 -.809E+02 -.306E+01 -.671E+01 0.311E+01 0.227E-04 -.117E-04 -.494E-04
0.107E+02 -.778E+01 -.848E+02 -.107E+02 0.701E+01 0.899E+02 0.122E+00 0.827E+00 -.529E+01 0.376E-04 -.386E-04 0.869E-04
0.307E+02 0.274E+02 0.364E+00 -.336E+02 -.314E+02 -.250E+01 0.269E+01 0.411E+01 0.236E+01 0.562E-04 -.335E-04 0.430E-04
0.390E+02 -.677E+02 -.987E+01 -.412E+02 0.719E+02 0.888E+01 0.234E+01 -.453E+01 0.110E+01 0.198E-04 0.671E-05 0.367E-04
0.105E+02 -.827E+02 0.141E+02 -.107E+02 0.876E+02 -.162E+02 0.167E+00 -.493E+01 0.214E+01 0.233E-05 -.624E-04 0.434E-04
0.344E+01 -.365E+02 -.736E+02 -.320E+01 0.370E+02 0.790E+02 -.227E+00 -.568E+00 -.533E+01 0.385E-05 -.222E-04 0.380E-04
0.613E+02 -.164E+02 -.175E+00 -.661E+02 0.141E+02 -.934E+00 0.475E+01 0.231E+01 0.110E+01 0.301E-04 -.799E-05 0.325E-04
-.364E+02 -.894E+02 0.873E+02 0.384E+02 0.956E+02 -.924E+02 -.205E+01 -.628E+01 0.505E+01 0.196E-05 -.538E-04 -.453E-04
-.380E+02 -.906E+02 -.715E+02 0.383E+02 0.967E+02 0.773E+02 -.317E+00 -.604E+01 -.575E+01 -.272E-05 -.473E-04 0.172E-04
-.484E+02 0.153E+02 0.521E+02 0.491E+02 -.155E+02 -.551E+02 -.723E+00 0.136E+00 0.300E+01 0.222E-04 -.114E-04 0.298E-04
-.732E+02 0.260E+02 -.192E+02 0.756E+02 -.269E+02 0.209E+02 -.243E+01 0.816E+00 -.172E+01 -.736E-04 -.361E-04 0.787E-04
0.357E+02 0.466E+02 0.865E+00 -.384E+02 -.480E+02 0.135E+00 0.264E+01 0.134E+01 -.999E+00 0.151E-04 0.118E-04 0.391E-04
0.498E+01 0.279E+01 0.542E+02 -.552E+01 -.981E+00 -.567E+02 0.539E+00 -.180E+01 0.249E+01 0.170E-04 0.160E-04 0.139E-04
0.325E+02 -.919E+00 -.311E+02 -.348E+02 0.293E+01 0.313E+02 0.232E+01 -.202E+01 -.222E+00 0.210E-03 -.704E-04 0.119E-03
0.165E+02 0.592E+02 -.258E+02 -.176E+02 -.621E+02 0.262E+02 0.110E+01 0.286E+01 -.396E+00 0.144E-03 0.130E-03 0.662E-04
-.298E+02 -.573E+02 -.566E+02 0.311E+02 0.640E+02 0.583E+02 -.125E+01 -.684E+01 -.171E+01 -.106E-03 -.542E-03 -.120E-03
-.771E+02 0.579E+02 -.458E+02 0.827E+02 -.619E+02 0.473E+02 -.562E+01 0.413E+01 -.152E+01 -.448E-03 0.317E-03 -.134E-03
-.715E+02 0.120E+02 0.650E+02 0.767E+02 -.105E+02 -.698E+02 -.517E+01 -.156E+01 0.475E+01 0.110E-03 0.755E-04 -.431E-04
-.362E+02 0.839E+02 -.328E+02 0.382E+02 -.892E+02 0.371E+02 -.196E+01 0.538E+01 -.432E+01 0.453E-04 -.311E-04 0.127E-03
-----------------------------------------------------------------------------------------------
0.352E+02 -.559E+02 -.325E+02 0.213E-13 -.142E-13 0.227E-12 -.352E+02 0.559E+02 0.324E+02 0.227E-02 -.219E-02 0.258E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.55443 10.52568 4.97208 -0.016367 0.002850 -0.010017
8.11377 7.92095 4.24178 0.000322 -0.002470 0.002785
4.20791 9.10091 3.49160 0.005493 0.007267 0.001308
19.30708 12.81019 7.21729 -0.003016 -0.104671 0.012505
16.46583 11.65453 7.34723 -0.020914 0.089931 -0.056690
17.75373 15.53229 7.21552 0.008282 -0.009096 -0.003626
8.17098 9.78484 4.34404 -0.038989 -0.000233 -0.008619
5.15422 10.69561 3.75850 -0.017625 0.003231 -0.006119
10.90819 10.77257 5.48218 0.016599 -0.047688 0.001583
13.54221 9.46879 5.44053 -0.126731 -0.152433 -0.172895
11.33765 8.41630 7.36077 0.028056 0.102794 -0.041443
18.13180 11.53427 6.53322 -0.087788 -0.067178 -0.032973
19.18705 14.53354 6.54061 0.053343 -0.042499 0.005278
18.97968 8.45474 6.44356 0.029193 0.085152 0.097786
17.02903 6.43149 5.38643 0.067567 0.033090 0.087394
16.87557 7.34979 8.31377 0.032829 0.033691 0.076073
8.54895 10.44187 2.87483 -0.013995 -0.006781 -0.019303
9.36276 10.19770 5.40993 -0.018610 0.037156 0.027740
5.88784 11.21646 2.34495 -0.012828 0.013611 -0.007616
4.09219 11.91597 4.16537 -0.013415 -0.012127 0.008722
17.97105 11.68994 4.88749 0.004937 0.031551 0.103107
18.67881 10.01722 6.86103 0.108237 0.018603 0.008845
19.05108 14.30773 4.88582 0.009784 0.024606 0.009311
20.61186 15.36025 6.77598 0.038579 0.080126 -0.046392
11.93202 9.49575 6.10599 0.012506 0.003980 -0.063148
10.46805 9.18181 8.64212 0.035221 -0.035844 -0.047631
14.06027 11.11918 5.43389 -0.072732 -0.195354 0.019479
17.61645 7.41948 6.72065 -0.021760 -0.072129 -0.166051
17.93889 7.72672 9.61248 0.065248 0.001353 0.044103
18.07711 5.17561 4.82368 -0.028543 0.033610 0.012100
6.20625 9.95347 5.84934 0.001557 0.001984 -0.002238
6.79112 11.54214 5.33446 0.004345 -0.003871 -0.004712
7.78472 10.84965 2.41557 0.007197 -0.005953 -0.001401
7.95855 7.46027 5.22895 -0.002728 0.001101 -0.001555
9.06533 7.54052 3.84001 -0.001047 -0.002495 0.001567
7.31065 7.58071 3.57055 -0.003217 -0.008429 -0.001225
3.41234 9.22513 2.74108 -0.001679 0.000704 -0.003476
3.74162 8.74723 4.42476 -0.001669 0.002173 0.000378
4.87941 8.30382 3.13819 -0.002104 -0.001031 -0.001048
5.33163 11.67502 1.69515 0.003402 -0.005471 0.013551
3.24062 11.66661 4.55536 0.010064 -0.004527 -0.001534
11.40294 11.16738 4.13500 -0.057583 -0.007873 0.001316
10.88526 11.94727 6.40464 0.001715 -0.022462 -0.017214
14.31081 8.46997 6.26552 -0.005516 0.137787 -0.094219
13.63703 9.06708 3.99396 -0.091428 -0.056287 0.160122
10.39806 7.43615 6.75191 -0.042449 -0.055937 0.030047
12.53284 7.74195 7.94112 -0.019197 -0.007389 0.007007
9.52146 9.51402 8.47000 0.007728 0.006857 0.017080
10.95159 9.79368 9.29693 -0.024415 -0.014295 -0.020722
14.87403 11.33829 4.85783 -0.013233 0.142359 0.007172
14.15261 11.54508 6.35608 0.013581 0.127742 -0.162709
19.13505 12.82029 8.30716 0.150015 0.051917 0.017140
20.32618 12.43391 7.03475 0.120818 0.104170 0.064450
18.35406 12.52004 4.53010 -0.050815 -0.028423 0.043335
16.45329 11.49090 8.43667 0.120557 0.054362 -0.103365
15.91782 10.82936 6.86952 -0.187452 0.087081 0.229001
15.96620 12.61641 7.11024 0.077400 -0.287623 0.106629
17.73169 16.54058 6.77398 -0.000674 0.005267 -0.002783
17.81502 15.64456 8.30933 0.008231 -0.001817 0.001698
16.79045 15.05158 6.98786 0.009649 -0.007552 -0.004500
19.29117 15.05516 4.31615 -0.001111 0.013154 -0.032536
20.61971 16.05622 7.44874 0.017645 0.059840 0.029788
19.32178 8.36189 4.99371 0.007994 -0.030039 -0.041967
20.15524 8.05505 7.26885 0.012236 -0.042136 -0.015004
15.77841 5.79413 5.88302 -0.022239 -0.014019 0.000946
16.78525 7.29190 4.19666 -0.005110 0.012723 -0.019507
15.76446 8.33951 8.42119 -0.001698 -0.005895 0.003388
16.36045 5.96234 8.49070 -0.003107 -0.023960 -0.002659
18.12747 8.70010 9.84459 -0.002046 -0.080211 -0.013042
18.74791 7.14264 9.81751 -0.051862 0.061440 -0.012364
18.81788 5.40040 4.16374 0.002948 0.001437 -0.011446
18.36556 4.42149 5.44295 -0.007588 -0.008500 0.001014
-----------------------------------------------------------------------------------
total drift: -0.033037 -0.015398 -0.015942
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2791952842 eV
energy without entropy= -383.3302744774 energy(sigma->0) = -383.29622168
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.502 0.013 2.187
5 0.673 1.508 0.017 2.198
6 0.671 1.504 0.017 2.193
7 0.667 0.961 0.334 1.963
8 0.672 0.958 0.317 1.948
9 0.678 0.960 0.266 1.903
10 0.680 0.983 0.236 1.899
11 0.679 0.980 0.234 1.894
12 0.667 0.968 0.340 1.975
13 0.672 0.962 0.320 1.954
14 0.674 0.966 0.275 1.915
15 0.679 0.979 0.234 1.892
16 0.680 0.981 0.238 1.898
17 1.244 2.950 0.010 4.204
18 1.236 2.972 0.005 4.213
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.946 0.010 4.200
22 1.234 2.979 0.004 4.217
23 1.242 2.952 0.010 4.204
24 1.245 2.946 0.011 4.201
25 0.974 2.193 0.006 3.173
26 0.963 2.233 0.014 3.210
27 0.972 2.224 0.015 3.211
28 0.975 2.194 0.006 3.175
29 0.961 2.240 0.014 3.214
30 0.964 2.232 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.150 0.001 0.000 0.151
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 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 0.159 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.161 0.002 0.000 0.163
56 0.161 0.002 0.000 0.164
57 0.161 0.002 0.000 0.163
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 0.162
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.11 55.78 3.03 91.92
total amount of memory used by VASP MPI-rank0 563015. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7983. 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): 703.356
User time (sec): 628.979
System time (sec): 74.377
Elapsed time (sec): 706.240
Maximum memory used (kb): 1303676.
Average memory used (kb): N/A
Minor page faults: 364307
Major page faults: 0
Voluntary context switches: 12310