iterations/neb0_image07_iter30_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 04:25:52
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 0.219 0.526 0.332- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.271 0.396 0.283- 34 1.10 35 1.10 36 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- 52 1.10 53 1.10 13 1.86 12 1.87
5 0.549 0.583 0.491- 57 1.10 56 1.10 55 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 0.366- 42 1.49 43 1.50 18 1.65 25 1.75
10 0.451 0.473 0.362- 45 1.50 44 1.51 27 1.73 25 1.74
11 0.378 0.421 0.491- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.605 0.577 0.436- 22 1.65 21 1.66 5 1.86 4 1.87
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 1.50 22 1.64 28 1.74
15 0.568 0.322 0.359- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.562 0.368 0.554- 67 1.49 68 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 0.585 0.326- 54 0.98 12 1.66
22 0.623 0.501 0.457- 14 1.64 12 1.65
23 0.635 0.715 0.326- 61 0.97 13 1.68
24 0.687 0.768 0.451- 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- 49 1.02 48 1.02 11 1.73
27 0.468 0.556 0.361- 51 1.02 50 1.02 10 1.73
28 0.587 0.371 0.448- 14 1.74 15 1.76 16 1.76
29 0.598 0.386 0.641- 70 1.02 69 1.02 16 1.72
30 0.602 0.259 0.321- 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 0.260 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 1.50
44 0.477 0.424 0.417- 10 1.51
45 0.454 0.452 0.266- 10 1.50
46 0.347 0.372 0.450- 11 1.49
47 0.418 0.387 0.530- 11 1.49
48 0.317 0.476 0.565- 26 1.02
49 0.365 0.490 0.620- 26 1.02
50 0.495 0.567 0.323- 27 1.02
51 0.470 0.578 0.423- 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 0.549 0.575 0.564- 5 1.11
56 0.531 0.541 0.459- 5 1.10
57 0.532 0.630 0.475- 5 1.10
58 0.591 0.827 0.451- 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 0.287- 23 0.97
62 0.687 0.803 0.497- 24 0.97
63 0.644 0.418 0.333- 14 1.50
64 0.672 0.403 0.484- 14 1.49
65 0.526 0.290 0.392- 15 1.49
66 0.559 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 0.654- 29 1.02
71 0.627 0.270 0.277- 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)
0.218557480 0.526275790 0.331579990
0.270545190 0.396002650 0.282963620
0.140358370 0.455047080 0.232906250
0.643973330 0.640642730 0.481069200
0.549074580 0.582721220 0.490575720
0.591711830 0.776604650 0.480888800
0.272390870 0.489199580 0.289651500
0.171882320 0.534780690 0.250723750
0.363612370 0.538566240 0.365564970
0.451206550 0.473402800 0.361765030
0.377960210 0.420776790 0.490888760
0.604531410 0.576807510 0.435993240
0.639603480 0.726799300 0.435842540
0.632630290 0.422772010 0.429594060
0.567587240 0.321606340 0.359088070
0.562460760 0.367539840 0.554250200
0.285029590 0.522007570 0.191674600
0.312071640 0.510006890 0.360877920
0.196318220 0.560878940 0.156452050
0.136460520 0.595760170 0.277904340
0.598815980 0.584654630 0.326415360
0.622854770 0.500875820 0.457246080
0.634965480 0.715419120 0.325576740
0.687051400 0.768254330 0.451431210
0.397727460 0.474604080 0.406812370
0.349013930 0.459009370 0.576337590
0.467976930 0.556183340 0.361077940
0.587111360 0.370916340 0.447731500
0.597957530 0.386323310 0.640754420
0.602449870 0.258813190 0.321424100
0.206960580 0.497674240 0.390076530
0.226466950 0.577089090 0.355740730
0.259582840 0.542458970 0.161144680
0.265361860 0.372973900 0.348766330
0.302263570 0.377004210 0.256156610
0.243771100 0.379023170 0.238177900
0.113828300 0.461250740 0.182866320
0.124806520 0.437370720 0.295123030
0.162726280 0.415160720 0.209356370
0.177797240 0.583741130 0.113178730
0.108112080 0.583262260 0.303858600
0.380085870 0.558318340 0.275706580
0.362949180 0.597370390 0.427158710
0.477090650 0.424045290 0.417347200
0.454361570 0.452375170 0.265881830
0.346571930 0.371553160 0.450377180
0.417850090 0.387051620 0.529585760
0.317439910 0.475713760 0.564852090
0.365098700 0.489689400 0.619959530
0.495470650 0.566650130 0.323004350
0.470307060 0.577720300 0.422645190
0.637964920 0.641081870 0.553628890
0.678099980 0.622102840 0.469055430
0.611555120 0.625916860 0.301967430
0.549216120 0.575348670 0.563585750
0.531030400 0.540906880 0.459138290
0.532449780 0.630246120 0.474662820
0.590983560 0.827031670 0.451452740
0.593760330 0.782249040 0.553809400
0.559595480 0.752591880 0.465718690
0.642944480 0.752778010 0.287499920
0.687254840 0.802969690 0.496513350
0.643983720 0.418063840 0.332675940
0.671807700 0.402682230 0.484473780
0.525838040 0.289676470 0.392090560
0.559419970 0.364662540 0.279545320
0.525443950 0.416940210 0.561431370
0.545267300 0.298089690 0.565900790
0.604150760 0.435002200 0.656190340
0.624869530 0.357151910 0.654390930
0.627161430 0.269999030 0.277432290
0.612086560 0.221062270 0.362617920
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)
0.21855748 0.52627579 0.33157999
0.27054519 0.39600265 0.28296362
0.14035837 0.45504708 0.23290625
0.64397333 0.64064273 0.48106920
0.54907458 0.58272122 0.49057572
0.59171183 0.77660465 0.48088880
0.27239087 0.48919958 0.28965150
0.17188232 0.53478069 0.25072375
0.36361237 0.53856624 0.36556497
0.45120655 0.47340280 0.36176503
0.37796021 0.42077679 0.49088876
0.60453141 0.57680751 0.43599324
0.63960348 0.72679930 0.43584254
0.63263029 0.42277201 0.42959406
0.56758724 0.32160634 0.35908807
0.56246076 0.36753984 0.55425020
0.28502959 0.52200757 0.19167460
0.31207164 0.51000689 0.36087792
0.19631822 0.56087894 0.15645205
0.13646052 0.59576017 0.27790434
0.59881598 0.58465463 0.32641536
0.62285477 0.50087582 0.45724608
0.63496548 0.71541912 0.32557674
0.68705140 0.76825433 0.45143121
0.39772746 0.47460408 0.40681237
0.34901393 0.45900937 0.57633759
0.46797693 0.55618334 0.36107794
0.58711136 0.37091634 0.44773150
0.59795753 0.38632331 0.64075442
0.60244987 0.25881319 0.32142410
0.20696058 0.49767424 0.39007653
0.22646695 0.57708909 0.35574073
0.25958284 0.54245897 0.16114468
0.26536186 0.37297390 0.34876633
0.30226357 0.37700421 0.25615661
0.24377110 0.37902317 0.23817790
0.11382830 0.46125074 0.18286632
0.12480652 0.43737072 0.29512303
0.16272628 0.41516072 0.20935637
0.17779724 0.58374113 0.11317873
0.10811208 0.58326226 0.30385860
0.38008587 0.55831834 0.27570658
0.36294918 0.59737039 0.42715871
0.47709065 0.42404529 0.41734720
0.45436157 0.45237517 0.26588183
0.34657193 0.37155316 0.45037718
0.41785009 0.38705162 0.52958576
0.31743991 0.47571376 0.56485209
0.36509870 0.48968940 0.61995953
0.49547065 0.56665013 0.32300435
0.47030706 0.57772030 0.42264519
0.63796492 0.64108187 0.55362889
0.67809998 0.62210284 0.46905543
0.61155512 0.62591686 0.30196743
0.54921612 0.57534867 0.56358575
0.53103040 0.54090688 0.45913829
0.53244978 0.63024612 0.47466282
0.59098356 0.82703167 0.45145274
0.59376033 0.78224904 0.55380940
0.55959548 0.75259188 0.46571869
0.64294448 0.75277801 0.28749992
0.68725484 0.80296969 0.49651335
0.64398372 0.41806384 0.33267594
0.67180770 0.40268223 0.48447378
0.52583804 0.28967647 0.39209056
0.55941997 0.36466254 0.27954532
0.52544395 0.41694021 0.56143137
0.54526730 0.29808969 0.56590079
0.60415076 0.43500220 0.65619034
0.62486953 0.35715191 0.65439093
0.62716143 0.26999903 0.27743229
0.61208656 0.22106227 0.36261792
position of ions in cartesian coordinates (Angst):
6.55672440 10.52551580 4.97369985
8.11635570 7.92005300 4.24445430
4.21075110 9.10094160 3.49359375
19.31919990 12.81285460 7.21603800
16.47223740 11.65442440 7.35863580
17.75135490 15.53209300 7.21333200
8.17172610 9.78399160 4.34477250
5.15646960 10.69561380 3.76085625
10.90837110 10.77132480 5.48347455
13.53619650 9.46805600 5.42647545
11.33880630 8.41553580 7.36333140
18.13594230 11.53615020 6.53989860
19.18810440 14.53598600 6.53763810
18.97890870 8.45544020 6.44391090
17.02761720 6.43212680 5.38632105
16.87382280 7.35079680 8.31375300
8.55088770 10.44015140 2.87511900
9.36214920 10.20013780 5.41316880
5.88954660 11.21757880 2.34678075
4.09381560 11.91520340 4.16856510
17.96447940 11.69309260 4.89623040
18.68564310 10.01751640 6.85869120
19.04896440 14.30838240 4.88365110
20.61154200 15.36508660 6.77146815
11.93182380 9.49208160 6.10218555
10.47041790 9.18018740 8.64506385
14.03930790 11.12366680 5.41616910
17.61334080 7.41832680 6.71597250
17.93872590 7.72646620 9.61131630
18.07349610 5.17626380 4.82136150
6.20881740 9.95348480 5.85114795
6.79400850 11.54178180 5.33611095
7.78748520 10.84917940 2.41717020
7.96085580 7.45947800 5.23149495
9.06790710 7.54008420 3.84234915
7.31313300 7.58046340 3.57266850
3.41484900 9.22501480 2.74299480
3.74419560 8.74741440 4.42684545
4.88178840 8.30321440 3.14034555
5.33391720 11.67482260 1.69768095
3.24336240 11.66524520 4.55787900
11.40257610 11.16636680 4.13559870
10.88847540 11.94740780 6.40738065
14.31271950 8.48090580 6.26020800
13.63084710 9.04750340 3.98822745
10.39715790 7.43106320 6.75565770
12.53550270 7.74103240 7.94378640
9.52319730 9.51427520 8.47278135
10.95296100 9.79378800 9.29939295
14.86411950 11.33300260 4.84506525
14.10921180 11.55440600 6.33967785
19.13894760 12.82163740 8.30443335
20.34299940 12.44205680 7.03583145
18.34665360 12.51833720 4.52951145
16.47648360 11.50697340 8.45378625
15.93091200 10.81813760 6.88707435
15.97349340 12.60492240 7.11994230
17.72950680 16.54063340 6.77179110
17.81280990 15.64498080 8.30714100
16.78786440 15.05183760 6.98578035
19.28833440 15.05556020 4.31249880
20.61764520 16.05939380 7.44770025
19.31951160 8.36127680 4.99013910
20.15423100 8.05364460 7.26710670
15.77514120 5.79352940 5.88135840
16.78259910 7.29325080 4.19317980
15.76331850 8.33880420 8.42147055
16.35801900 5.96179380 8.48851185
18.12452280 8.70004400 9.84285510
18.74608590 7.14303820 9.81586395
18.81484290 5.39998060 4.16148435
18.36259680 4.42124540 5.43926880
--------------------------------------------------------------------------------------------------------
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 2387
Maximum index for augmentation-charges 1424 (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) : 0.1449639E+04 (-0.4422795E+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 = 15062.89253491
-Hartree energ DENC = -20580.18034645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21277791
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.00891972
eigenvalues EBANDS = -1103.12730277
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.63869607 eV
energy without entropy = 1449.64761579 energy(sigma->0) = 1449.64166931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1222692E+04 (-0.1146259E+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 = 15062.89253491
-Hartree energ DENC = -20580.18034645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21277791
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04698495
eigenvalues EBANDS = -2325.87524867
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 226.94665483 eV
energy without entropy = 226.89966988 energy(sigma->0) = 226.93099318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5885164E+03 (-0.5849917E+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 = 15062.89253491
-Hartree energ DENC = -20580.18034645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21277791
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02738548
eigenvalues EBANDS = -2914.37200120
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.56969716 eV
energy without entropy = -361.59708264 energy(sigma->0) = -361.57882565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7130709E+02 (-0.7105144E+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 = 15062.89253491
-Hartree energ DENC = -20580.18034645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21277791
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03865620
eigenvalues EBANDS = -2985.69036168
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.87678693 eV
energy without entropy = -432.91544313 energy(sigma->0) = -432.88967233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1630269E+01 (-0.1627354E+01)
number of electron 183.9999963 magnetization
augmentation part 8.2757727 magnetization
Broyden mixing:
rms(total) = 0.42573E+01 rms(broyden)= 0.42549E+01
rms(prec ) = 0.44168E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.89253491
-Hartree energ DENC = -20580.18034645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.21277791
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03912003
eigenvalues EBANDS = -2987.32109475
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.50705617 eV
energy without entropy = -434.54617620 energy(sigma->0) = -434.52009618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4569742E+02 (-0.1475104E+02)
number of electron 183.9999964 magnetization
augmentation part 6.3819674 magnetization
Broyden mixing:
rms(total) = 0.20775E+01 rms(broyden)= 0.20767E+01
rms(prec ) = 0.21156E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1514
1.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.89253491
-Hartree energ DENC = -21007.66867034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.41997592
PAW double counting = 10123.91711870 -9978.41722046
entropy T*S EENTRO = 0.03853654
eigenvalues EBANDS = -2534.23361842
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.80963755 eV
energy without entropy = -388.84817408 energy(sigma->0) = -388.82248306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3428174E+01 (-0.1310235E+01)
number of electron 183.9999965 magnetization
augmentation part 6.0943584 magnetization
Broyden mixing:
rms(total) = 0.10381E+01 rms(broyden)= 0.10379E+01
rms(prec ) = 0.10631E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
1.2897 1.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.89253491
-Hartree energ DENC = -21150.15370762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.55805290
PAW double counting = 15019.38069527 -14874.59980592
entropy T*S EENTRO = 0.01895622
eigenvalues EBANDS = -2395.71989458
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.38146321 eV
energy without entropy = -385.40041943 energy(sigma->0) = -385.38778195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1467662E+01 (-0.1825287E+00)
number of electron 183.9999964 magnetization
augmentation part 6.1873725 magnetization
Broyden mixing:
rms(total) = 0.43040E+00 rms(broyden)= 0.43033E+00
rms(prec ) = 0.45019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
2.2591 1.0708 1.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.89253491
-Hartree energ DENC = -21224.34271822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.53851150
PAW double counting = 17258.10550280 -17113.53817923
entropy T*S EENTRO = 0.05180976
eigenvalues EBANDS = -2323.86296858
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.91380146 eV
energy without entropy = -383.96561122 energy(sigma->0) = -383.93107138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5209992E+00 (-0.1539534E+00)
number of electron 183.9999965 magnetization
augmentation part 6.1640193 magnetization
Broyden mixing:
rms(total) = 0.11299E+00 rms(broyden)= 0.11281E+00
rms(prec ) = 0.13317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3188
2.3335 1.0700 1.0700 0.8016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.89253491
-Hartree energ DENC = -21307.24440571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.58782139
PAW double counting = 18907.49188978 -18763.22043221
entropy T*S EENTRO = 0.03261952
eigenvalues EBANDS = -2244.17453550
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39280221 eV
energy without entropy = -383.42542174 energy(sigma->0) = -383.40367539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7205615E-01 (-0.1756123E-01)
number of electron 183.9999965 magnetization
augmentation part 6.1530921 magnetization
Broyden mixing:
rms(total) = 0.95812E-01 rms(broyden)= 0.95740E-01
rms(prec ) = 0.11190E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1843
2.3039 1.1327 0.9345 0.7752 0.7752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.89253491
-Hartree energ DENC = -21327.49479779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19692012
PAW double counting = 19026.89887092 -18882.61529577
entropy T*S EENTRO = 0.04194900
eigenvalues EBANDS = -2224.48263306
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32074606 eV
energy without entropy = -383.36269507 energy(sigma->0) = -383.33472906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2778100E-01 (-0.1099147E-01)
number of electron 183.9999966 magnetization
augmentation part 6.1489229 magnetization
Broyden mixing:
rms(total) = 0.87675E-01 rms(broyden)= 0.87544E-01
rms(prec ) = 0.10540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
2.2598 1.0653 1.0653 1.2880 0.9244 0.4008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.89253491
-Hartree energ DENC = -21335.76680153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.31729137
PAW double counting = 19013.50904717 -18869.18869650
entropy T*S EENTRO = 0.05643351
eigenvalues EBANDS = -2216.35447959
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29296506 eV
energy without entropy = -383.34939857 energy(sigma->0) = -383.31177623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.1061554E-01 (-0.1923275E-01)
number of electron 183.9999964 magnetization
augmentation part 6.1484374 magnetization
Broyden mixing:
rms(total) = 0.11121E+00 rms(broyden)= 0.11089E+00
rms(prec ) = 0.12654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1158
2.0589 1.9067 1.0674 1.0674 0.6772 0.6772 0.3560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.89253491
-Hartree energ DENC = -21347.70198459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.50056084
PAW double counting = 19000.49690998 -18856.13013576
entropy T*S EENTRO = 0.05212447
eigenvalues EBANDS = -2204.63406497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28234952 eV
energy without entropy = -383.33447398 energy(sigma->0) = -383.29972434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.3102308E-01 (-0.9931072E-02)
number of electron 183.9999965 magnetization
augmentation part 6.1497960 magnetization
Broyden mixing:
rms(total) = 0.39680E-01 rms(broyden)= 0.39312E-01
rms(prec ) = 0.53795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1640
2.3589 2.3589 1.1008 1.1008 0.8341 0.5879 0.5879 0.3822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.89253491
-Hartree energ DENC = -21358.86738878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.68553491
PAW double counting = 18991.03348212 -18846.63720211
entropy T*S EENTRO = 0.05322969
eigenvalues EBANDS = -2193.65322278
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25132644 eV
energy without entropy = -383.30455613 energy(sigma->0) = -383.26906967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.7933764E-02 (-0.5392541E-02)
number of electron 183.9999964 magnetization
augmentation part 6.1446832 magnetization
Broyden mixing:
rms(total) = 0.53900E-01 rms(broyden)= 0.53791E-01
rms(prec ) = 0.64522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2041
2.6375 2.6375 1.1326 1.1326 0.9885 0.7609 0.7609 0.4136 0.3729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.89253491
-Hartree energ DENC = -21376.38642365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98099929
PAW double counting = 18987.05868042 -18842.62651234
entropy T*S EENTRO = 0.05027894
eigenvalues EBANDS = -2176.45465584
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24339267 eV
energy without entropy = -383.29367161 energy(sigma->0) = -383.26015232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1792941E-02 (-0.1305351E-02)
number of electron 183.9999964 magnetization
augmentation part 6.1429561 magnetization
Broyden mixing:
rms(total) = 0.52492E-01 rms(broyden)= 0.52469E-01
rms(prec ) = 0.60090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1616
2.8529 2.6209 1.1288 1.1288 0.9961 0.8142 0.8142 0.4453 0.4453 0.3694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.89253491
-Hartree energ DENC = -21389.47846214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15950029
PAW double counting = 18971.52234663 -18827.06919853
entropy T*S EENTRO = 0.05217202
eigenvalues EBANDS = -2163.56219850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24159973 eV
energy without entropy = -383.29377175 energy(sigma->0) = -383.25899041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.4382181E-03 (-0.2728055E-02)
number of electron 183.9999965 magnetization
augmentation part 6.1427995 magnetization
Broyden mixing:
rms(total) = 0.18816E-01 rms(broyden)= 0.18602E-01
rms(prec ) = 0.24776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1520
3.0414 2.5577 1.1623 1.1623 1.0288 0.8034 0.8034 0.6303 0.6303 0.4728
0.3788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.89253491
-Hartree energ DENC = -21395.06025867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22170714
PAW double counting = 18962.50206938 -18818.04402113
entropy T*S EENTRO = 0.05161336
eigenvalues EBANDS = -2158.04738854
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24203795 eV
energy without entropy = -383.29365131 energy(sigma->0) = -383.25924240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7912420E-02 (-0.6202934E-03)
number of electron 183.9999965 magnetization
augmentation part 6.1427062 magnetization
Broyden mixing:
rms(total) = 0.19635E-01 rms(broyden)= 0.19603E-01
rms(prec ) = 0.24874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2583
3.8832 2.5108 1.7700 1.1369 1.1369 0.7061 0.7061 0.8377 0.8377 0.5972
0.5972 0.3792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.89253491
-Hartree energ DENC = -21400.74492607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.26262979
PAW double counting = 18954.17023135 -18809.70672098
entropy T*S EENTRO = 0.05019586
eigenvalues EBANDS = -2152.41560082
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24995037 eV
energy without entropy = -383.30014623 energy(sigma->0) = -383.26668232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1225234E-01 (-0.6431457E-03)
number of electron 183.9999965 magnetization
augmentation part 6.1427279 magnetization
Broyden mixing:
rms(total) = 0.10023E-01 rms(broyden)= 0.99693E-02
rms(prec ) = 0.12188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
4.2988 2.5219 2.0935 1.1457 1.1457 0.9845 0.8493 0.8493 0.6441 0.6441
0.5340 0.5340 0.3781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.89253491
-Hartree energ DENC = -21412.38739617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34367427
PAW double counting = 18933.83200754 -18789.36045048
entropy T*S EENTRO = 0.05161848
eigenvalues EBANDS = -2140.87589687
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26220271 eV
energy without entropy = -383.31382119 energy(sigma->0) = -383.27940887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4977601E-02 (-0.1753597E-03)
number of electron 183.9999965 magnetization
augmentation part 6.1426929 magnetization
Broyden mixing:
rms(total) = 0.99292E-02 rms(broyden)= 0.99226E-02
rms(prec ) = 0.11451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3072
4.8690 2.3904 2.3904 1.1098 1.1098 1.0811 0.9284 0.9284 0.7077 0.7077
0.5833 0.5833 0.3785 0.5330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.89253491
-Hartree energ DENC = -21415.20248051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36041920
PAW double counting = 18931.07068021 -18786.59966489
entropy T*S EENTRO = 0.05115372
eigenvalues EBANDS = -2138.08152856
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26718031 eV
energy without entropy = -383.31833403 energy(sigma->0) = -383.28423155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6131178E-02 (-0.9987303E-04)
number of electron 183.9999965 magnetization
augmentation part 6.1423257 magnetization
Broyden mixing:
rms(total) = 0.14024E-01 rms(broyden)= 0.14007E-01
rms(prec ) = 0.15782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3776
5.3491 2.5744 2.5744 1.2784 1.2784 1.2474 0.9616 0.9616 0.7942 0.7942
0.6773 0.6773 0.5591 0.5591 0.3784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.89253491
-Hartree energ DENC = -21417.57768761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36801428
PAW double counting = 18933.14652681 -18788.67625058
entropy T*S EENTRO = 0.05203509
eigenvalues EBANDS = -2135.72019000
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27331149 eV
energy without entropy = -383.32534659 energy(sigma->0) = -383.29065652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9109445E-02 (-0.1223672E-03)
number of electron 183.9999965 magnetization
augmentation part 6.1419001 magnetization
Broyden mixing:
rms(total) = 0.43641E-02 rms(broyden)= 0.43208E-02
rms(prec ) = 0.50471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4212
6.2075 2.7351 2.4748 1.8093 0.9270 0.9270 1.1228 1.1228 1.0506 0.7032
0.7032 0.7200 0.7200 0.5689 0.5689 0.3784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.89253491
-Hartree energ DENC = -21419.71592309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36207542
PAW double counting = 18940.50677387 -18796.03702071
entropy T*S EENTRO = 0.05110330
eigenvalues EBANDS = -2133.58367024
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28242094 eV
energy without entropy = -383.33352424 energy(sigma->0) = -383.29945537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3143416E-02 (-0.3608101E-04)
number of electron 183.9999965 magnetization
augmentation part 6.1417706 magnetization
Broyden mixing:
rms(total) = 0.39886E-02 rms(broyden)= 0.39737E-02
rms(prec ) = 0.45459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4081
6.4306 2.9846 2.3891 1.4193 1.2459 1.2459 1.0669 1.0669 0.8881 0.8881
0.7058 0.7058 0.6833 0.6833 0.3784 0.5774 0.5774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.89253491
-Hartree energ DENC = -21420.58622540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36079449
PAW double counting = 18939.86635570 -18795.39547106
entropy T*S EENTRO = 0.05116299
eigenvalues EBANDS = -2132.71642158
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28556435 eV
energy without entropy = -383.33672734 energy(sigma->0) = -383.30261868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1707314E-02 (-0.1582130E-04)
number of electron 183.9999965 magnetization
augmentation part 6.1419357 magnetization
Broyden mixing:
rms(total) = 0.26159E-02 rms(broyden)= 0.26076E-02
rms(prec ) = 0.30543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4513
6.8364 3.2819 2.4081 1.5814 1.3170 1.3170 1.1812 1.1812 0.9042 0.9042
0.7122 0.7122 0.7827 0.7827 0.6852 0.5788 0.5788 0.3784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.89253491
-Hartree energ DENC = -21420.85681550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35797912
PAW double counting = 18939.36249488 -18794.89137594
entropy T*S EENTRO = 0.05138523
eigenvalues EBANDS = -2132.44517996
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28727167 eV
energy without entropy = -383.33865690 energy(sigma->0) = -383.30440008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2445112E-02 (-0.1372936E-04)
number of electron 183.9999965 magnetization
augmentation part 6.1419210 magnetization
Broyden mixing:
rms(total) = 0.16120E-02 rms(broyden)= 0.16067E-02
rms(prec ) = 0.19507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5156
7.3869 3.7117 2.2581 2.2581 1.3198 1.3198 1.2080 1.2080 0.9644 0.9644
1.0821 0.7075 0.7075 0.7283 0.7283 0.7038 0.3784 0.5801 0.5801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.89253491
-Hartree energ DENC = -21421.14992975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35367961
PAW double counting = 18941.06703623 -18796.59577528
entropy T*S EENTRO = 0.05125898
eigenvalues EBANDS = -2132.15022707
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.28971678 eV
energy without entropy = -383.34097576 energy(sigma->0) = -383.30680311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2149288E-02 (-0.1271082E-04)
number of electron 183.9999965 magnetization
augmentation part 6.1419391 magnetization
Broyden mixing:
rms(total) = 0.14469E-02 rms(broyden)= 0.14462E-02
rms(prec ) = 0.16419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5480
7.8513 4.1725 2.4782 2.4782 1.3147 1.3147 1.1898 1.1898 0.9979 0.9979
1.0398 0.7115 0.7115 0.7874 0.7874 0.3784 0.6983 0.6983 0.5810 0.5810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.89253491
-Hartree energ DENC = -21421.34429705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34990909
PAW double counting = 18942.43851503 -18797.96671144
entropy T*S EENTRO = 0.05121923
eigenvalues EBANDS = -2131.95474144
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29186607 eV
energy without entropy = -383.34308530 energy(sigma->0) = -383.30893915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.5874824E-03 (-0.2365765E-05)
number of electron 183.9999965 magnetization
augmentation part 6.1419147 magnetization
Broyden mixing:
rms(total) = 0.89554E-03 rms(broyden)= 0.89273E-03
rms(prec ) = 0.10032E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5746
8.0696 4.4675 2.5757 2.5757 1.5676 1.5676 1.1442 1.0837 1.0837 1.0084
1.0084 0.9129 0.9129 0.7101 0.7101 0.3784 0.7203 0.7203 0.6904 0.5794
0.5794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.89253491
-Hartree energ DENC = -21421.39988965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34874697
PAW double counting = 18942.64258218 -18798.17079996
entropy T*S EENTRO = 0.05133584
eigenvalues EBANDS = -2131.89866945
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29245355 eV
energy without entropy = -383.34378940 energy(sigma->0) = -383.30956550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4225691E-03 (-0.1693676E-05)
number of electron 183.9999965 magnetization
augmentation part 6.1418519 magnetization
Broyden mixing:
rms(total) = 0.50835E-03 rms(broyden)= 0.50658E-03
rms(prec ) = 0.60009E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5916
8.1132 4.9309 2.6496 2.6496 1.4587 1.4587 1.5663 1.2274 1.2274 0.9256
0.9256 0.9686 0.9686 0.7125 0.7125 0.7554 0.7554 0.3784 0.7353 0.7353
0.5799 0.5799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.89253491
-Hartree energ DENC = -21421.42494460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34831267
PAW double counting = 18942.47370270 -18798.00213741
entropy T*S EENTRO = 0.05133110
eigenvalues EBANDS = -2131.87338108
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29287612 eV
energy without entropy = -383.34420722 energy(sigma->0) = -383.30998649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2241973E-03 (-0.7709701E-06)
number of electron 183.9999965 magnetization
augmentation part 6.1418411 magnetization
Broyden mixing:
rms(total) = 0.55198E-03 rms(broyden)= 0.55151E-03
rms(prec ) = 0.63950E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6152
8.2701 5.2530 2.7101 2.7101 1.8736 1.5487 1.5487 1.2779 1.2779 0.9396
0.9396 1.0276 1.0276 0.7113 0.7113 0.3784 0.7368 0.7368 0.7944 0.7944
0.5799 0.5799 0.7230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.89253491
-Hartree energ DENC = -21421.44423169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34826148
PAW double counting = 18942.09529950 -18797.62387806
entropy T*S EENTRO = 0.05134063
eigenvalues EBANDS = -2131.85413269
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29310032 eV
energy without entropy = -383.34444095 energy(sigma->0) = -383.31021386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1208056E-03 (-0.5470689E-06)
number of electron 183.9999965 magnetization
augmentation part 6.1418338 magnetization
Broyden mixing:
rms(total) = 0.25980E-03 rms(broyden)= 0.25751E-03
rms(prec ) = 0.29600E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6472
8.4771 5.6072 3.0621 2.6135 2.2714 1.4913 1.4913 1.4622 1.1773 1.1773
0.9356 0.9356 0.9989 0.9989 0.7114 0.7114 0.3784 0.7478 0.7478 0.8324
0.8324 0.5798 0.5798 0.7127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.89253491
-Hartree energ DENC = -21421.46560155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34835733
PAW double counting = 18941.64311949 -18797.17173542
entropy T*S EENTRO = 0.05129576
eigenvalues EBANDS = -2131.83289723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29322112 eV
energy without entropy = -383.34451688 energy(sigma->0) = -383.31031971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8059180E-04 (-0.3019699E-06)
number of electron 183.9999965 magnetization
augmentation part 6.1418584 magnetization
Broyden mixing:
rms(total) = 0.21107E-03 rms(broyden)= 0.21095E-03
rms(prec ) = 0.23519E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6603
8.5851 5.8528 3.2925 2.5080 2.5080 1.4887 1.4887 1.5654 0.9542 0.9542
1.1723 1.1723 1.0531 1.0531 0.7113 0.7113 0.3784 0.9724 0.9724 0.7402
0.7402 0.5799 0.5799 0.7371 0.7371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.89253491
-Hartree energ DENC = -21421.47806323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34821141
PAW double counting = 18941.38869892 -18796.91732201
entropy T*S EENTRO = 0.05129847
eigenvalues EBANDS = -2131.82036580
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29330172 eV
energy without entropy = -383.34460019 energy(sigma->0) = -383.31040121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2906823E-04 (-0.1327706E-06)
number of electron 183.9999965 magnetization
augmentation part 6.1418622 magnetization
Broyden mixing:
rms(total) = 0.15880E-03 rms(broyden)= 0.15865E-03
rms(prec ) = 0.18046E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7021
8.6513 6.2222 3.6648 2.5405 2.5405 1.8722 1.5354 1.5354 1.3291 1.3291
1.2354 1.2354 0.9419 0.9419 0.7114 0.7114 0.9537 0.9537 0.3784 0.7431
0.7431 0.5799 0.5799 0.8548 0.7351 0.7351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.89253491
-Hartree energ DENC = -21421.48352103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34822871
PAW double counting = 18941.54042978 -18797.06909336
entropy T*S EENTRO = 0.05129836
eigenvalues EBANDS = -2131.81491375
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29333078 eV
energy without entropy = -383.34462914 energy(sigma->0) = -383.31043024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2796145E-04 (-0.1364958E-06)
number of electron 183.9999965 magnetization
augmentation part 6.1418458 magnetization
Broyden mixing:
rms(total) = 0.15037E-03 rms(broyden)= 0.15028E-03
rms(prec ) = 0.16281E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6968
8.7567 6.4387 4.0281 2.5274 2.5274 1.4098 1.4098 1.6573 1.6573 1.6016
1.1868 1.1868 0.9471 0.9471 0.9782 0.9782 0.7114 0.7114 0.3784 0.7422
0.7422 0.5799 0.5799 0.7992 0.7992 0.8034 0.7294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.89253491
-Hartree energ DENC = -21421.49320008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34838932
PAW double counting = 18941.66156733 -18797.19023065
entropy T*S EENTRO = 0.05130122
eigenvalues EBANDS = -2131.80542641
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29335874 eV
energy without entropy = -383.34465997 energy(sigma->0) = -383.31045915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4796051E-05 (-0.4783626E-07)
number of electron 183.9999965 magnetization
augmentation part 6.1418458 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15062.89253491
-Hartree energ DENC = -21421.49601075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34835290
PAW double counting = 18941.54722635 -18797.07583840
entropy T*S EENTRO = 0.05130838
eigenvalues EBANDS = -2131.80264254
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29336354 eV
energy without entropy = -383.34467192 energy(sigma->0) = -383.31046633
--------------------------------------------------------------------------------------------------------
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 -57.5566 2 -57.4043 3 -57.9490 4 -57.6626 5 -57.5423
6 -58.0633 7 -93.0330 8 -93.4971 9 -92.9988 10 -92.7494
11 -92.7728 12 -93.1608 13 -93.6053 14 -93.1289 15 -92.8146
16 -92.7720 17 -79.3450 18 -79.6618 19 -80.4069 20 -80.2210
21 -79.5706 22 -79.8163 23 -80.5272 24 -80.3144 25 -71.9409
26 -72.2260 27 -72.1888 28 -71.9335 29 -72.1560 30 -72.3088
31 -41.6800 32 -41.5832 33 -43.3976 34 -41.2007 35 -41.1557
36 -41.2604 37 -41.7449 38 -41.7809 39 -41.7148 40 -44.7444
41 -44.6769 42 -39.6775 43 -39.7107 44 -39.6735 45 -39.7086
46 -39.7071 47 -39.7964 48 -42.8990 49 -42.9261 50 -42.7888
51 -42.8946 52 -41.8267 53 -41.7179 54 -43.5980 55 -41.3837
56 -41.3760 57 -41.5223 58 -41.8526 59 -41.8767 60 -41.8227
61 -44.8452 62 -44.7562 63 -39.9060 64 -39.8279 65 -39.8316
66 -39.8118 67 -39.7242 68 -39.7829 69 -42.9038 70 -42.9164
71 -43.0168 72 -43.0342
E-fermi : -5.1751 XC(G=0): -1.0230 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0932 2.00000
2 -24.9852 2.00000
3 -24.5473 2.00000
4 -24.4308 2.00000
5 -24.1871 2.00000
6 -24.0328 2.00000
7 -23.6696 2.00000
8 -23.5012 2.00000
9 -20.5394 2.00000
10 -20.5014 2.00000
11 -20.3190 2.00000
12 -20.3182 2.00000
13 -19.5368 2.00000
14 -19.4788 2.00000
15 -17.3437 2.00000
16 -17.2085 2.00000
17 -16.8639 2.00000
18 -16.6788 2.00000
19 -16.4273 2.00000
20 -16.2557 2.00000
21 -13.7319 2.00000
22 -13.5674 2.00000
23 -13.3928 2.00000
24 -13.1819 2.00000
25 -12.7701 2.00000
26 -12.7509 2.00000
27 -12.5823 2.00000
28 -12.4854 2.00000
29 -12.2786 2.00000
30 -12.0641 2.00000
31 -11.7266 2.00000
32 -11.5664 2.00000
33 -11.4189 2.00000
34 -11.3339 2.00000
35 -11.3274 2.00000
36 -11.2850 2.00000
37 -10.5565 2.00000
38 -10.4992 2.00000
39 -10.3045 2.00000
40 -10.1570 2.00000
41 -10.0544 2.00000
42 -9.9071 2.00000
43 -9.8932 2.00000
44 -9.7618 2.00000
45 -9.6773 2.00000
46 -9.6546 2.00000
47 -9.5448 2.00000
48 -9.5292 2.00000
49 -9.4362 2.00000
50 -9.3981 2.00000
51 -9.2972 2.00000
52 -9.2225 2.00000
53 -9.1345 2.00000
54 -9.0597 2.00000
55 -9.0549 2.00000
56 -8.8886 2.00000
57 -8.8427 2.00000
58 -8.6689 2.00000
59 -8.6336 2.00000
60 -8.6073 2.00000
61 -8.4923 2.00000
62 -8.3989 2.00000
63 -8.1978 2.00000
64 -8.1581 2.00000
65 -8.1501 2.00000
66 -8.0374 2.00000
67 -7.9154 2.00000
68 -7.8903 2.00000
69 -7.8663 2.00000
70 -7.7661 2.00000
71 -7.5305 2.00000
72 -7.4538 2.00000
73 -7.4418 2.00000
74 -7.3318 2.00000
75 -7.1928 2.00000
76 -7.1210 2.00000
77 -7.0556 2.00000
78 -7.0078 2.00000
79 -6.8902 2.00000
80 -6.8136 2.00000
81 -6.8048 2.00000
82 -6.6889 2.00000
83 -6.6796 2.00000
84 -6.5206 2.00000
85 -6.0994 2.00000
86 -6.0436 2.00000
87 -5.9051 2.00000
88 -5.8382 2.00003
89 -5.4126 2.07046
90 -5.3799 2.05487
91 -5.3396 1.99094
92 -5.3055 1.88369
93 -0.8398 -0.00000
94 -0.7460 -0.00000
95 -0.3913 -0.00000
96 -0.2849 -0.00000
97 -0.1926 -0.00000
98 -0.1119 -0.00000
99 -0.0275 -0.00000
100 0.0085 -0.00000
101 0.1623 0.00000
102 0.2533 0.00000
103 0.2663 0.00000
104 0.3429 0.00000
105 0.3892 0.00000
106 0.4114 0.00000
107 0.5220 0.00000
108 0.5604 0.00000
109 0.5730 0.00000
110 0.6227 0.00000
111 0.6616 0.00000
112 0.6797 0.00000
113 0.6969 0.00000
114 0.7155 0.00000
115 0.7633 0.00000
116 0.7939 0.00000
117 0.8136 0.00000
118 0.8291 0.00000
119 0.8526 0.00000
120 0.8786 0.00000
121 0.9127 0.00000
122 0.9286 0.00000
123 0.9682 0.00000
124 1.0616 0.00000
125 1.0743 0.00000
126 1.0864 0.00000
127 1.1103 0.00000
128 1.1504 0.00000
129 1.1769 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 -0.005 -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 8.439 -0.002
-0.001 -0.002 -0.003 0.001 -4.308 0.005 -0.002 8.432
-0.004 -0.005 8.443 -0.003 0.005 -18.657 0.005 -0.010
-0.010 -0.013 -0.003 8.439 -0.002 0.005 -18.648 0.003
0.004 0.005 0.005 -0.002 8.432 -0.010 0.003 -18.635
total augmentation occupancy for first ion, spin component: 1
7.257 -3.076 0.100 0.201 -0.036 0.015 0.031 -0.006
-3.076 1.331 -0.075 -0.158 0.036 -0.008 -0.017 0.004
0.100 -0.075 1.591 -0.000 -0.005 0.137 -0.003 0.005
0.201 -0.158 -0.000 1.586 0.002 -0.003 0.131 -0.002
-0.036 0.036 -0.005 0.002 1.602 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 4839.08750 4476.88301 5746.90939 685.59339 -470.86020 1249.37780
Hartree 6802.71821 6606.53081 8012.24824 596.68682 -403.28027 1209.45730
E(xc) -723.82671 -724.24007 -723.99991 0.20602 -0.29570 -0.06620
Local -13631.18591-13073.07041-15728.76110 -1277.40155 853.65146 -2462.92705
n-local -65.34216 -61.92196 -64.16230 -0.40626 0.26664 -1.74961
augment 10.86835 10.15835 10.02720 -0.31438 1.40064 0.00790
Kinetic 2746.74847 2741.91567 2722.80728 -3.14808 19.12929 7.50531
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.1695060 -10.9818609 -12.1684518 1.2159658 0.0118596 1.6054663
in kB -1.4543330 -1.9549876 -2.1662242 0.2164659 0.0021112 0.2858046
external PRESSURE = -1.8585149 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 -.311E+02 -.106E+03 -.102E+03 0.297E+02 0.103E+03 -.119E+01 0.136E+01 0.327E+01 0.667E-04 -.482E-04 0.617E-04
0.619E+02 0.184E+03 0.278E+02 -.616E+02 -.181E+03 -.275E+02 -.329E+00 -.301E+01 -.301E+00 0.686E-04 -.197E-04 0.289E-04
0.158E+03 0.112E+03 0.252E+02 -.156E+03 -.109E+03 -.249E+02 -.167E+01 -.260E+01 -.238E+00 0.619E-04 0.277E-04 0.150E-04
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0.588E+02 -.707E+02 -.112E+03 -.561E+02 0.705E+02 0.112E+03 -.265E+01 0.691E-01 0.795E+00 -.741E-04 0.332E-04 -.244E-05
0.509E+02 -.153E+03 -.628E+02 -.488E+02 0.151E+03 0.616E+02 -.210E+01 0.167E+01 0.120E+01 -.197E-04 -.114E-03 0.636E-04
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0.462E+02 0.106E+03 0.915E+02 -.481E+02 -.107E+03 -.931E+02 0.186E+01 0.442E+00 0.159E+01 -.365E-04 -.321E-03 -.312E-03
0.651E+02 0.117E+03 -.104E+03 -.666E+02 -.117E+03 0.106E+03 0.151E+01 0.640E-01 -.203E+01 -.259E-03 -.495E-04 -.869E-05
-.781E+02 -.633E+02 0.264E+03 0.114E+03 0.602E+02 -.274E+03 -.360E+02 0.303E+01 0.105E+02 0.339E-04 -.877E-04 0.797E-04
0.870E+02 -.578E+02 -.106E+03 -.941E+02 0.552E+02 0.124E+03 0.698E+01 0.261E+01 -.178E+02 0.149E-03 -.613E-04 0.823E-04
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0.451E+02 0.278E+02 -.720E+02 -.467E+02 -.305E+02 0.762E+02 0.162E+01 0.269E+01 -.421E+01 0.778E-05 -.311E-05 0.279E-04
0.103E+02 -.739E+02 -.428E+02 -.912E+01 0.787E+02 0.445E+02 -.114E+01 -.485E+01 -.178E+01 0.135E-04 -.149E-04 0.243E-04
0.465E+02 -.469E+02 0.775E+02 -.527E+02 0.503E+02 -.815E+02 0.614E+01 -.341E+01 0.393E+01 -.350E-04 0.797E-05 -.256E-04
0.277E+02 0.634E+02 -.495E+02 -.285E+02 -.657E+02 0.543E+02 0.721E+00 0.230E+01 -.482E+01 0.183E-04 -.171E-04 0.373E-04
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0.726E+02 0.143E+02 0.469E+02 -.765E+02 -.138E+02 -.505E+02 0.388E+01 -.552E+00 0.367E+01 0.394E-04 -.862E-06 0.213E-04
0.575E+02 0.405E+02 -.475E+02 -.598E+02 -.423E+02 0.520E+02 0.227E+01 0.178E+01 -.450E+01 0.238E-04 0.215E-04 -.118E-04
0.390E+01 0.678E+02 0.277E+02 -.661E+00 -.717E+02 -.295E+02 -.325E+01 0.394E+01 0.174E+01 -.565E-05 0.322E-04 0.782E-05
0.654E+02 -.599E+02 0.936E+02 -.700E+02 0.639E+02 -.993E+02 0.461E+01 -.399E+01 0.570E+01 0.276E-04 -.302E-04 -.131E-05
0.114E+03 0.612E+00 -.450E+02 -.121E+03 -.253E+01 0.484E+02 0.738E+01 0.190E+01 -.337E+01 -.151E-04 -.200E-04 0.385E-04
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0.105E+02 -.629E+02 -.281E+02 -.106E+02 0.653E+02 0.300E+02 0.367E-01 -.242E+01 -.189E+01 0.368E-05 -.257E-04 0.459E-05
-.851E+01 0.389E+02 -.957E+01 0.100E+02 -.407E+02 0.111E+02 -.152E+01 0.196E+01 -.165E+01 -.375E-04 -.577E-05 -.209E-04
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0.278E+02 0.604E+02 -.221E+01 -.298E+02 -.624E+02 0.995E+00 0.193E+01 0.204E+01 0.127E+01 0.146E-04 0.884E-05 0.490E-05
-.145E+02 0.441E+02 -.331E+02 0.169E+02 -.455E+02 0.344E+02 -.249E+01 0.143E+01 -.121E+01 -.325E-04 0.132E-04 -.253E-04
0.871E+02 -.193E+02 -.263E+02 -.937E+02 0.216E+02 0.252E+02 0.669E+01 -.226E+01 0.117E+01 0.938E-04 -.305E-04 0.179E-04
-.176E+02 -.435E+02 -.791E+02 0.210E+02 0.477E+02 0.838E+02 -.338E+01 -.423E+01 -.468E+01 -.534E-04 -.519E-04 -.723E-04
-.430E+02 -.322E+02 0.651E+02 0.485E+02 0.338E+02 -.690E+02 -.560E+01 -.148E+01 0.404E+01 -.609E-05 0.330E-05 -.319E-04
0.104E+02 -.565E+02 -.610E+02 -.996E+01 0.596E+02 0.672E+02 -.373E+00 -.306E+01 -.642E+01 -.235E-04 0.668E-06 0.646E-05
-.209E+02 -.109E+02 -.860E+02 0.202E+02 0.110E+02 0.913E+02 0.846E+00 -.204E-02 -.520E+01 -.120E-04 0.708E-05 0.104E-04
-.959E+02 0.157E+02 -.747E+01 0.101E+03 -.174E+02 0.671E+01 -.492E+01 0.181E+01 0.837E+00 -.134E-04 -.655E-05 -.126E-04
-.383E+02 -.621E+02 0.785E+02 0.413E+02 0.688E+02 -.816E+02 -.307E+01 -.670E+01 0.320E+01 -.150E-04 -.357E-04 -.207E-04
0.100E+02 -.846E+01 -.847E+02 -.996E+01 0.775E+01 0.898E+02 0.358E-01 0.731E+00 -.526E+01 -.233E-04 0.151E-04 0.335E-04
0.311E+02 0.277E+02 0.797E-01 -.339E+02 -.317E+02 -.211E+01 0.263E+01 0.413E+01 0.232E+01 -.306E-04 -.418E-05 -.138E-04
0.395E+02 -.676E+02 -.972E+01 -.420E+02 0.722E+02 0.860E+01 0.242E+01 -.464E+01 0.115E+01 -.268E-04 0.128E-04 0.165E-05
0.105E+02 -.826E+02 0.141E+02 -.107E+02 0.876E+02 -.162E+02 0.166E+00 -.493E+01 0.213E+01 -.594E-05 -.908E-04 0.396E-04
0.345E+01 -.365E+02 -.736E+02 -.322E+01 0.370E+02 0.789E+02 -.228E+00 -.571E+00 -.533E+01 -.979E-05 -.263E-04 -.161E-04
0.614E+02 -.164E+02 -.145E+00 -.661E+02 0.141E+02 -.968E+00 0.476E+01 0.231E+01 0.111E+01 0.431E-04 0.106E-06 0.223E-04
-.362E+02 -.892E+02 0.874E+02 0.382E+02 0.955E+02 -.925E+02 -.204E+01 -.626E+01 0.506E+01 -.543E-05 -.372E-04 -.328E-04
-.378E+02 -.903E+02 -.717E+02 0.381E+02 0.963E+02 0.774E+02 -.300E+00 -.599E+01 -.574E+01 -.122E-04 -.240E-04 0.258E-04
-.483E+02 0.153E+02 0.521E+02 0.490E+02 -.155E+02 -.550E+02 -.712E+00 0.137E+00 0.298E+01 0.250E-04 -.140E-05 -.314E-04
-.732E+02 0.261E+02 -.192E+02 0.756E+02 -.270E+02 0.209E+02 -.244E+01 0.820E+00 -.172E+01 0.403E-04 -.457E-05 -.307E-04
0.357E+02 0.466E+02 0.874E+00 -.383E+02 -.479E+02 0.112E+00 0.263E+01 0.134E+01 -.991E+00 -.177E-04 -.204E-04 -.337E-04
0.495E+01 0.277E+01 0.542E+02 -.549E+01 -.100E+01 -.566E+02 0.537E+00 -.179E+01 0.248E+01 -.665E-05 -.231E-04 -.150E-04
0.325E+02 -.975E+00 -.310E+02 -.348E+02 0.301E+01 0.312E+02 0.233E+01 -.203E+01 -.224E+00 -.623E-04 0.192E-04 -.199E-04
0.165E+02 0.591E+02 -.257E+02 -.176E+02 -.620E+02 0.261E+02 0.110E+01 0.286E+01 -.389E+00 -.360E-04 -.394E-04 -.392E-04
-.296E+02 -.573E+02 -.566E+02 0.309E+02 0.641E+02 0.583E+02 -.124E+01 -.685E+01 -.171E+01 0.185E-04 0.907E-04 0.119E-04
-.772E+02 0.580E+02 -.458E+02 0.829E+02 -.621E+02 0.473E+02 -.565E+01 0.416E+01 -.153E+01 0.779E-04 -.407E-04 -.842E-05
-.715E+02 0.121E+02 0.650E+02 0.767E+02 -.105E+02 -.697E+02 -.517E+01 -.155E+01 0.475E+01 -.965E-04 -.666E-05 0.818E-04
-.363E+02 0.839E+02 -.327E+02 0.382E+02 -.893E+02 0.370E+02 -.197E+01 0.538E+01 -.431E+01 -.504E-04 0.112E-03 -.766E-04
-----------------------------------------------------------------------------------------------
0.349E+02 -.552E+02 -.322E+02 -.327E-12 -.398E-12 -.604E-12 -.349E+02 0.552E+02 0.322E+02 -.960E-04 -.163E-02 -.963E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.55672 10.52552 4.97370 -0.021800 0.004390 -0.008486
8.11636 7.92005 4.24445 -0.007959 0.001761 -0.009381
4.21075 9.10094 3.49359 -0.002151 0.000891 -0.002274
19.31920 12.81285 7.21604 -0.028766 -0.142964 -0.004003
16.47224 11.65442 7.35864 0.123723 -0.179086 0.071766
17.75135 15.53209 7.21333 0.030265 -0.012125 -0.004182
8.17173 9.78399 4.34477 0.002154 0.017241 0.018666
5.15647 10.69561 3.76086 -0.019570 0.013276 -0.024504
10.90837 10.77132 5.48347 0.017667 -0.018148 -0.007271
13.53620 9.46806 5.42648 -0.092107 -0.176685 -0.030489
11.33881 8.41554 7.36333 0.034606 0.057070 -0.098679
18.13594 11.53615 6.53990 -0.032708 -0.053769 -0.076580
19.18810 14.53599 6.53764 0.039859 -0.061925 0.018849
18.97891 8.45544 6.44391 0.031122 0.008738 -0.007252
17.02762 6.43213 5.38632 -0.011505 0.030669 -0.021344
16.87382 7.35080 8.31375 0.058602 -0.028266 0.026204
8.55089 10.44015 2.87512 0.004416 -0.027369 0.007007
9.36215 10.20014 5.41317 -0.054562 0.020888 0.004786
5.88955 11.21758 2.34678 0.022388 -0.025280 0.054200
4.09382 11.91520 4.16857 0.036675 -0.001441 -0.014079
17.96448 11.69309 4.89623 -0.018127 -0.005253 0.072414
18.68564 10.01752 6.85869 0.076256 0.075719 0.044330
19.04896 14.30838 4.88365 0.022957 0.048250 -0.010287
20.61154 15.36509 6.77147 0.037393 0.137457 -0.007402
11.93182 9.49208 6.10219 -0.058159 -0.015829 -0.021663
10.47042 9.18019 8.64506 -0.016456 0.006046 -0.042573
14.03931 11.12367 5.41617 0.071341 -0.205921 -0.069693
17.61334 7.41833 6.71597 0.018927 0.019127 -0.022922
17.93873 7.72647 9.61132 -0.011941 0.030458 0.007567
18.07350 5.17626 4.82136 0.001987 0.010194 0.005460
6.20882 9.95348 5.85115 0.001498 0.000699 -0.002611
6.79401 11.54178 5.33611 0.006325 -0.004111 -0.005950
7.78749 10.84918 2.41717 -0.018170 0.009323 -0.020483
7.96086 7.45948 5.23149 -0.002438 0.001302 0.000044
9.06791 7.54008 3.84235 -0.000520 -0.003306 0.002596
7.31313 7.58046 3.57267 0.001417 -0.011355 0.003266
3.41485 9.22501 2.74299 0.004542 0.000369 0.001853
3.74420 8.74741 4.42685 -0.000101 0.003457 -0.002366
4.88179 8.30321 3.14035 -0.003348 0.003581 0.000032
5.33392 11.67482 1.69768 -0.037462 0.028119 -0.033553
3.24336 11.66525 4.55788 -0.039448 -0.017193 0.020873
11.40258 11.16637 4.13560 -0.069797 -0.008661 0.007922
10.88848 11.94741 6.40738 0.004988 -0.047388 -0.032800
14.31272 8.48091 6.26021 -0.003338 0.139052 -0.111573
13.63085 9.04750 3.98823 -0.087014 -0.034481 0.113006
10.39716 7.43106 6.75566 -0.004351 -0.013016 0.054144
12.53550 7.74103 7.94379 -0.034774 0.006732 -0.004161
9.52320 9.51428 8.47278 0.051583 -0.014035 0.018986
10.95296 9.79379 9.29939 -0.018984 -0.023683 -0.027701
14.86412 11.33300 4.84507 -0.126939 0.175875 0.145544
14.10921 11.55441 6.33968 0.086243 0.109071 -0.222145
19.13895 12.82164 8.30443 0.181827 0.067453 0.035746
20.34300 12.44206 7.03583 0.037144 0.113607 0.076558
18.34665 12.51834 4.52951 -0.034808 -0.002210 0.051177
16.47648 11.50697 8.45379 0.077224 0.019811 -0.213730
15.93091 10.81814 6.88707 -0.202199 0.147612 0.283649
15.97349 12.60492 7.11994 -0.071846 -0.045626 0.027308
17.72951 16.54063 6.77179 -0.001538 -0.000290 -0.001756
17.81281 15.64498 8.30714 0.008189 -0.002989 0.000188
16.78786 15.05184 6.98578 0.013357 -0.011565 -0.007035
19.28833 15.05556 4.31250 -0.007954 -0.004186 -0.017887
20.61765 16.05939 7.44770 0.021201 0.020332 -0.012389
19.31951 8.36128 4.99014 0.001401 -0.026741 0.013427
20.15423 8.05364 7.26711 0.016300 -0.052372 -0.004935
15.77514 5.79353 5.88136 0.000006 -0.003205 -0.004550
16.78260 7.29325 4.19318 0.002844 -0.018224 0.022393
15.76332 8.33880 8.42147 -0.014640 0.014238 0.003052
16.35802 5.96179 8.48851 0.005937 -0.001043 -0.001075
18.12452 8.70004 9.84286 0.011631 -0.067254 -0.001693
18.74609 7.14304 9.81586 0.008732 0.026586 0.003920
18.81484 5.39998 4.16148 -0.004263 0.008035 -0.011939
18.36260 4.42125 5.43927 -0.012984 -0.010433 0.006462
-----------------------------------------------------------------------------------
total drift: -0.032089 -0.021852 -0.018237
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2933635409 eV
energy without entropy= -383.3446719228 energy(sigma->0) = -383.31046633
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.500 0.013 2.185
5 0.673 1.509 0.017 2.199
6 0.671 1.504 0.017 2.192
7 0.667 0.961 0.334 1.962
8 0.672 0.958 0.317 1.948
9 0.678 0.960 0.266 1.904
10 0.681 0.984 0.236 1.901
11 0.679 0.978 0.233 1.890
12 0.667 0.967 0.339 1.974
13 0.672 0.961 0.320 1.953
14 0.673 0.966 0.275 1.915
15 0.679 0.980 0.235 1.893
16 0.680 0.980 0.237 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.213
19 1.241 2.954 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.243 2.947 0.010 4.201
22 1.234 2.980 0.004 4.218
23 1.242 2.952 0.010 4.204
24 1.245 2.945 0.011 4.201
25 0.974 2.193 0.006 3.173
26 0.964 2.232 0.014 3.209
27 0.972 2.220 0.015 3.207
28 0.975 2.194 0.006 3.174
29 0.961 2.241 0.014 3.216
30 0.965 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 0.155
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 0.161
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 0.152
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 0.160 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.159 0.004 0.000 0.163
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 0.160 0.002 0.000 0.163
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
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 0.153 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 55.77 3.03 91.91
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): 741.091
User time (sec): 665.384
System time (sec): 75.707
Elapsed time (sec): 742.102
Maximum memory used (kb): 1305272.
Average memory used (kb): N/A
Minor page faults: 389538
Major page faults: 0
Voluntary context switches: 12590