iterations/neb0_image02_iter40_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 06:29:20
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 0.205 0.533 0.306- 31 1.09 32 1.11 8 1.85 7 1.86
2 0.256 0.399 0.268- 36 1.10 34 1.10 35 1.10 7 1.86
3 0.125 0.457 0.213- 38 1.11 39 1.11 37 1.12 8 1.87
4 0.657 0.640 0.499- 52 1.09 53 1.11 13 1.85 12 1.86
5 0.563 0.579 0.527- 56 1.12 55 1.13 57 1.14 12 1.88
6 0.604 0.779 0.505- 60 1.10 58 1.11 59 1.11 13 1.90
7 0.258 0.492 0.273- 18 1.67 17 1.70 2 1.86 1 1.86
8 0.157 0.536 0.229- 19 1.65 20 1.66 1 1.85 3 1.87
9 0.353 0.545 0.349- 43 1.40 42 1.40 18 1.66 25 1.74
10 0.438 0.469 0.335- 45 1.42 44 1.45 27 1.71 25 1.73
11 0.370 0.426 0.473- 47 1.49 46 1.49 26 1.75 25 1.78
12 0.617 0.574 0.464- 22 1.65 21 1.71 4 1.86 5 1.88
13 0.651 0.726 0.456- 23 1.69 24 1.70 4 1.85 6 1.90
14 0.648 0.423 0.457- 64 1.51 63 1.58 22 1.63 28 1.72
15 0.586 0.320 0.380- 65 1.53 66 1.56 30 1.66 28 1.69
16 0.573 0.359 0.558- 67 1.53 68 1.57 28 1.68 29 2.16
17 0.269 0.508 0.164- 33 1.02 7 1.70
18 0.303 0.511 0.333- 9 1.66 7 1.67
19 0.179 0.557 0.131- 40 1.02 8 1.65
20 0.125 0.596 0.270- 41 0.99 8 1.66
21 0.602 0.586 0.355- 54 1.03 12 1.71
22 0.643 0.503 0.481- 14 1.63 12 1.65
23 0.648 0.712 0.345- 61 0.99 13 1.69
24 0.697 0.776 0.463- 62 0.93 13 1.70
25 0.389 0.484 0.390- 10 1.73 9 1.74 11 1.78
26 0.334 0.455 0.557- 48 1.00 49 1.08 11 1.75
27 0.461 0.548 0.340- 51 0.99 50 1.07 10 1.71
28 0.605 0.368 0.466- 16 1.68 15 1.69 14 1.72
29 0.622 0.388 0.656- 70 0.78 69 0.96 16 2.16
30 0.608 0.256 0.325- 71 1.01 72 1.15 15 1.66
31 0.195 0.504 0.364- 1 1.09
32 0.217 0.584 0.326- 1 1.11
33 0.250 0.545 0.133- 17 1.02
34 0.250 0.368 0.328- 2 1.10
35 0.287 0.375 0.244- 2 1.10
36 0.230 0.385 0.221- 2 1.10
37 0.100 0.468 0.160- 3 1.12
38 0.108 0.441 0.275- 3 1.11
39 0.148 0.416 0.190- 3 1.11
40 0.159 0.588 0.095- 19 1.02
41 0.095 0.581 0.291- 20 0.99
42 0.369 0.566 0.266- 9 1.40
43 0.350 0.600 0.408- 9 1.40
44 0.462 0.419 0.387- 10 1.45
45 0.441 0.451 0.244- 10 1.42
46 0.340 0.378 0.427- 11 1.49
47 0.409 0.388 0.507- 11 1.49
48 0.304 0.472 0.537- 26 1.00
49 0.346 0.496 0.596- 26 1.08
50 0.489 0.566 0.303- 27 1.07
51 0.461 0.579 0.391- 27 0.99
52 0.654 0.639 0.572- 4 1.09
53 0.692 0.630 0.484- 4 1.11
54 0.622 0.621 0.324- 21 1.03
55 0.555 0.578 0.601- 5 1.13
56 0.548 0.535 0.493- 5 1.12
57 0.544 0.624 0.499- 5 1.14
58 0.603 0.828 0.470- 6 1.11
59 0.606 0.786 0.579- 6 1.11
60 0.572 0.756 0.491- 6 1.10
61 0.658 0.749 0.305- 23 0.99
62 0.699 0.803 0.513- 24 0.93
63 0.657 0.417 0.354- 14 1.58
64 0.688 0.403 0.512- 14 1.51
65 0.540 0.299 0.414- 15 1.53
66 0.574 0.367 0.301- 15 1.56
67 0.535 0.404 0.594- 16 1.53
68 0.564 0.286 0.591- 16 1.57
69 0.612 0.431 0.674- 29 0.96
70 0.636 0.360 0.681- 29 0.78
71 0.635 0.266 0.288- 30 1.01
72 0.618 0.211 0.369- 30 1.15
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)
0.205465350 0.533099550 0.306250460
0.256106870 0.398801210 0.268316560
0.125318380 0.456729210 0.213157030
0.656792840 0.640052960 0.498876830
0.562581200 0.579151700 0.526637930
0.604184100 0.778752720 0.505227240
0.258491980 0.491531830 0.273331140
0.157429730 0.536157100 0.228991780
0.353239300 0.545145310 0.349410290
0.438458400 0.469455750 0.335445000
0.369865560 0.426238070 0.473295690
0.616601400 0.574183570 0.463657080
0.650698210 0.726049200 0.455797270
0.648049640 0.423208010 0.457469620
0.586357510 0.320008290 0.380053170
0.572957390 0.359165010 0.557874140
0.268636130 0.508493640 0.164259260
0.303423460 0.510650870 0.333379310
0.178787900 0.557117870 0.131255970
0.124657100 0.595697520 0.270431600
0.601737450 0.586071240 0.354569030
0.642831800 0.502656830 0.480629520
0.647920820 0.712347040 0.344959440
0.696724790 0.775669760 0.463224070
0.388566350 0.483532630 0.390367240
0.333662370 0.454736190 0.556591350
0.460584240 0.548073860 0.340085850
0.604570170 0.367887200 0.465831450
0.622290310 0.387742360 0.655691580
0.607635050 0.255548000 0.324679200
0.194719480 0.503629180 0.363657520
0.216797080 0.583636070 0.325664120
0.250075760 0.544697650 0.133369700
0.249901160 0.367898320 0.327702800
0.287034990 0.375360890 0.243810130
0.229612120 0.385227560 0.221276440
0.100466720 0.468049120 0.159862290
0.107866860 0.441198320 0.274898090
0.147590800 0.416043980 0.189973460
0.159240660 0.588276610 0.094638170
0.094804460 0.580689690 0.290711320
0.369301160 0.565986240 0.266114620
0.350363600 0.599637220 0.407881130
0.462149010 0.419399760 0.386719930
0.440542650 0.450694970 0.244379360
0.339820870 0.377659950 0.427222180
0.409122520 0.387963570 0.506589220
0.303993690 0.472244040 0.537024770
0.346079410 0.495849300 0.595818200
0.488854220 0.565851910 0.303345100
0.461300920 0.579415960 0.391411490
0.654381710 0.639356710 0.571667360
0.692495670 0.630120520 0.483651700
0.621956480 0.620768310 0.323708350
0.555299830 0.578109610 0.600711840
0.547630870 0.534691550 0.492907110
0.543512150 0.623947740 0.499287760
0.603410520 0.827850640 0.470438970
0.605526060 0.785882510 0.578798750
0.571663540 0.755705340 0.490898400
0.657669400 0.749071440 0.304803450
0.699032120 0.802749200 0.513393900
0.657154390 0.417352140 0.354248190
0.688011250 0.403481760 0.512226520
0.540392170 0.298829290 0.413816710
0.574143860 0.367465670 0.301078530
0.535314300 0.403696140 0.593515670
0.564402130 0.285681220 0.590529210
0.612372410 0.430948830 0.674406030
0.635913210 0.360252010 0.680911960
0.634787240 0.266488550 0.287946710
0.618344890 0.211487900 0.369045550
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)
0.20546535 0.53309955 0.30625046
0.25610687 0.39880121 0.26831656
0.12531838 0.45672921 0.21315703
0.65679284 0.64005296 0.49887683
0.56258120 0.57915170 0.52663793
0.60418410 0.77875272 0.50522724
0.25849198 0.49153183 0.27333114
0.15742973 0.53615710 0.22899178
0.35323930 0.54514531 0.34941029
0.43845840 0.46945575 0.33544500
0.36986556 0.42623807 0.47329569
0.61660140 0.57418357 0.46365708
0.65069821 0.72604920 0.45579727
0.64804964 0.42320801 0.45746962
0.58635751 0.32000829 0.38005317
0.57295739 0.35916501 0.55787414
0.26863613 0.50849364 0.16425926
0.30342346 0.51065087 0.33337931
0.17878790 0.55711787 0.13125597
0.12465710 0.59569752 0.27043160
0.60173745 0.58607124 0.35456903
0.64283180 0.50265683 0.48062952
0.64792082 0.71234704 0.34495944
0.69672479 0.77566976 0.46322407
0.38856635 0.48353263 0.39036724
0.33366237 0.45473619 0.55659135
0.46058424 0.54807386 0.34008585
0.60457017 0.36788720 0.46583145
0.62229031 0.38774236 0.65569158
0.60763505 0.25554800 0.32467920
0.19471948 0.50362918 0.36365752
0.21679708 0.58363607 0.32566412
0.25007576 0.54469765 0.13336970
0.24990116 0.36789832 0.32770280
0.28703499 0.37536089 0.24381013
0.22961212 0.38522756 0.22127644
0.10046672 0.46804912 0.15986229
0.10786686 0.44119832 0.27489809
0.14759080 0.41604398 0.18997346
0.15924066 0.58827661 0.09463817
0.09480446 0.58068969 0.29071132
0.36930116 0.56598624 0.26611462
0.35036360 0.59963722 0.40788113
0.46214901 0.41939976 0.38671993
0.44054265 0.45069497 0.24437936
0.33982087 0.37765995 0.42722218
0.40912252 0.38796357 0.50658922
0.30399369 0.47224404 0.53702477
0.34607941 0.49584930 0.59581820
0.48885422 0.56585191 0.30334510
0.46130092 0.57941596 0.39141149
0.65438171 0.63935671 0.57166736
0.69249567 0.63012052 0.48365170
0.62195648 0.62076831 0.32370835
0.55529983 0.57810961 0.60071184
0.54763087 0.53469155 0.49290711
0.54351215 0.62394774 0.49928776
0.60341052 0.82785064 0.47043897
0.60552606 0.78588251 0.57879875
0.57166354 0.75570534 0.49089840
0.65766940 0.74907144 0.30480345
0.69903212 0.80274920 0.51339390
0.65715439 0.41735214 0.35424819
0.68801125 0.40348176 0.51222652
0.54039217 0.29882929 0.41381671
0.57414386 0.36746567 0.30107853
0.53531430 0.40369614 0.59351567
0.56440213 0.28568122 0.59052921
0.61237241 0.43094883 0.67440603
0.63591321 0.36025201 0.68091196
0.63478724 0.26648855 0.28794671
0.61834489 0.21148790 0.36904555
position of ions in cartesian coordinates (Angst):
6.16396050 10.66199100 4.59375690
7.68320610 7.97602420 4.02474840
3.75955140 9.13458420 3.19735545
19.70378520 12.80105920 7.48315245
16.87743600 11.58303400 7.89956895
18.12552300 15.57505440 7.57840860
7.75475940 9.83063660 4.09996710
4.72289190 10.72314200 3.43487670
10.59717900 10.90290620 5.24115435
13.15375200 9.38911500 5.03167500
11.09596680 8.52476140 7.09943535
18.49804200 11.48367140 6.95485620
19.52094630 14.52098400 6.83695905
19.44148920 8.46416020 6.86204430
17.59072530 6.40016580 5.70079755
17.18872170 7.18330020 8.36811210
8.05908390 10.16987280 2.46388890
9.10270380 10.21301740 5.00068965
5.36363700 11.14235740 1.96883955
3.73971300 11.91395040 4.05647400
18.05212350 11.72142480 5.31853545
19.28495400 10.05313660 7.20944280
19.43762460 14.24694080 5.17439160
20.90174370 15.51339520 6.94836105
11.65699050 9.67065260 5.85550860
10.00987110 9.09472380 8.34887025
13.81752720 10.96147720 5.10128775
18.13710510 7.35774400 6.98747175
18.66870930 7.75484720 9.83537370
18.22905150 5.11096000 4.87018800
5.84158440 10.07258360 5.45486280
6.50391240 11.67272140 4.88496180
7.50227280 10.89395300 2.00054550
7.49703480 7.35796640 4.91554200
8.61104970 7.50721780 3.65715195
6.88836360 7.70455120 3.31914660
3.01400160 9.36098240 2.39793435
3.23600580 8.82396640 4.12347135
4.42772400 8.32087960 2.84960190
4.77721980 11.76553220 1.41957255
2.84413380 11.61379380 4.36066980
11.07903480 11.31972480 3.99171930
10.51090800 11.99274440 6.11821695
13.86447030 8.38799520 5.80079895
13.21627950 9.01389940 3.66569040
10.19462610 7.55319900 6.40833270
12.27367560 7.75927140 7.59883830
9.11981070 9.44488080 8.05537155
10.38238230 9.91698600 8.93727300
14.66562660 11.31703820 4.55017650
13.83902760 11.58831920 5.87117235
19.63145130 12.78713420 8.57501040
20.77487010 12.60241040 7.25477550
18.65869440 12.41536620 4.85562525
16.65899490 11.56219220 9.01067760
16.42892610 10.69383100 7.39360665
16.30536450 12.47895480 7.48931640
18.10231560 16.55701280 7.05658455
18.16578180 15.71765020 8.68198125
17.14990620 15.11410680 7.36347600
19.73008200 14.98142880 4.57205175
20.97096360 16.05498400 7.70090850
19.71463170 8.34704280 5.31372285
20.64033750 8.06963520 7.68339780
16.21176510 5.97658580 6.20725065
17.22431580 7.34931340 4.51617795
16.05942900 8.07392280 8.90273505
16.93206390 5.71362440 8.85793815
18.37117230 8.61897660 10.11609045
19.07739630 7.20504020 10.21367940
19.04361720 5.32977100 4.31920065
18.55034670 4.22975800 5.53568325
--------------------------------------------------------------------------------------------------------
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 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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 2383
Maximum index for augmentation-charges 1428 (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) : 0.1446991E+04 (-0.4414979E+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 = 13829.68599392
-Hartree energ DENC = -19352.71394869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.10792380
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02319557
eigenvalues EBANDS = -1098.96249908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1446.99061770 eV
energy without entropy = 1446.96742213 energy(sigma->0) = 1446.98288584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1220169E+04 (-0.1142296E+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 = 13829.68599392
-Hartree energ DENC = -19352.71394869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.10792380
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02660065
eigenvalues EBANDS = -2319.13533521
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 226.82118665 eV
energy without entropy = 226.79458600 energy(sigma->0) = 226.81231977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5847860E+03 (-0.5809002E+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 = 13829.68599392
-Hartree energ DENC = -19352.71394869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.10792380
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03467608
eigenvalues EBANDS = -2903.92943628
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -357.96483899 eV
energy without entropy = -357.99951507 energy(sigma->0) = -357.97639768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7018141E+02 (-0.6985741E+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 = 13829.68599392
-Hartree energ DENC = -19352.71394869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.10792380
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01424617
eigenvalues EBANDS = -2974.09041785
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.14625047 eV
energy without entropy = -428.16049663 energy(sigma->0) = -428.15099919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1615874E+01 (-0.1612417E+01)
number of electron 183.9999927 magnetization
augmentation part 8.2910312 magnetization
Broyden mixing:
rms(total) = 0.42952E+01 rms(broyden)= 0.42927E+01
rms(prec ) = 0.44597E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13829.68599392
-Hartree energ DENC = -19352.71394869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.10792380
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01423750
eigenvalues EBANDS = -2975.70628366
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.76212495 eV
energy without entropy = -429.77636245 energy(sigma->0) = -429.76687078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4743501E+02 (-0.1521729E+02)
number of electron 183.9999933 magnetization
augmentation part 6.3200613 magnetization
Broyden mixing:
rms(total) = 0.20936E+01 rms(broyden)= 0.20927E+01
rms(prec ) = 0.21310E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1270
1.1270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13829.68599392
-Hartree energ DENC = -19782.86604215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.55865200
PAW double counting = 10065.43374005 -9919.90592590
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2518.48683617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.32711685 eV
energy without entropy = -382.33871266 energy(sigma->0) = -382.33098212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3345678E+01 (-0.1306732E+01)
number of electron 183.9999932 magnetization
augmentation part 6.0468910 magnetization
Broyden mixing:
rms(total) = 0.10617E+01 rms(broyden)= 0.10614E+01
rms(prec ) = 0.10867E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2819
1.2819 1.2819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13829.68599392
-Hartree energ DENC = -19916.09474220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.26622018
PAW double counting = 14792.22699130 -14647.33009822
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2388.98910521
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.98143884 eV
energy without entropy = -378.99303465 energy(sigma->0) = -378.98530411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1507960E+01 (-0.1983744E+00)
number of electron 183.9999932 magnetization
augmentation part 6.1374545 magnetization
Broyden mixing:
rms(total) = 0.41970E+00 rms(broyden)= 0.41967E+00
rms(prec ) = 0.43838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4809
2.2900 1.0764 1.0764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13829.68599392
-Hartree energ DENC = -19989.40555804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.30240529
PAW double counting = 17031.86210680 -16887.18918801
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2317.98254047
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.47347911 eV
energy without entropy = -377.48507492 energy(sigma->0) = -377.47734438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5671563E+00 (-0.6048679E-01)
number of electron 183.9999932 magnetization
augmentation part 6.1013319 magnetization
Broyden mixing:
rms(total) = 0.88866E-01 rms(broyden)= 0.88808E-01
rms(prec ) = 0.10897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4251
2.2680 1.0423 1.0423 1.3480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13829.68599392
-Hartree energ DENC = -20073.68187640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.56586847
PAW double counting = 18699.76726936 -18555.39261711
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2237.10426243
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.90632280 eV
energy without entropy = -376.91791861 energy(sigma->0) = -376.91018807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5337429E-01 (-0.8759766E-02)
number of electron 183.9999932 magnetization
augmentation part 6.0913839 magnetization
Broyden mixing:
rms(total) = 0.62476E-01 rms(broyden)= 0.62461E-01
rms(prec ) = 0.78983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4547
0.9278 1.1115 1.1115 2.0615 2.0615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13829.68599392
-Hartree energ DENC = -20096.15749851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.07345615
PAW double counting = 18731.74614521 -18587.30530154
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2215.14904515
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.85294851 eV
energy without entropy = -376.86454433 energy(sigma->0) = -376.85681378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3320854E-01 (-0.1922394E-02)
number of electron 183.9999932 magnetization
augmentation part 6.0930554 magnetization
Broyden mixing:
rms(total) = 0.29607E-01 rms(broyden)= 0.29602E-01
rms(prec ) = 0.45884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5304
2.5202 2.5202 1.0813 1.0813 0.9478 1.0314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13829.68599392
-Hartree energ DENC = -20117.96140281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.42649578
PAW double counting = 18710.53189984 -18566.00091288
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2193.75511523
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.81973997 eV
energy without entropy = -376.83133579 energy(sigma->0) = -376.82360525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1447180E-01 (-0.1471522E-02)
number of electron 183.9999932 magnetization
augmentation part 6.0899745 magnetization
Broyden mixing:
rms(total) = 0.19148E-01 rms(broyden)= 0.19144E-01
rms(prec ) = 0.30605E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5704
3.0797 2.4874 0.9861 1.1599 1.1599 1.0600 1.0600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13829.68599392
-Hartree energ DENC = -20139.28628594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.80923042
PAW double counting = 18702.43980789 -18557.86651566
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -2172.84080021
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.80526817 eV
energy without entropy = -376.81686399 energy(sigma->0) = -376.80913345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5246803E-02 (-0.1385259E-02)
number of electron 183.9999932 magnetization
augmentation part 6.0865647 magnetization
Broyden mixing:
rms(total) = 0.13564E-01 rms(broyden)= 0.13557E-01
rms(prec ) = 0.20758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5425
3.2401 2.4937 1.3260 1.3260 0.9675 0.9675 1.0098 1.0098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13829.68599392
-Hartree energ DENC = -20154.38664968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.99759836
PAW double counting = 18682.85023919 -18538.26264085
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -2157.94835734
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.81051498 eV
energy without entropy = -376.82211081 energy(sigma->0) = -376.81438025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1294676E-01 (-0.4292978E-03)
number of electron 183.9999932 magnetization
augmentation part 6.0855367 magnetization
Broyden mixing:
rms(total) = 0.96276E-02 rms(broyden)= 0.96230E-02
rms(prec ) = 0.14362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6539
3.8848 2.4235 2.1507 1.1079 1.1079 1.1333 1.1333 0.9402 1.0039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13829.68599392
-Hartree energ DENC = -20163.55542012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.05807140
PAW double counting = 18669.41381105 -18524.82134224
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -2148.85787718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.82346174 eV
energy without entropy = -376.83505758 energy(sigma->0) = -376.82732702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1144647E-01 (-0.2953110E-03)
number of electron 183.9999932 magnetization
augmentation part 6.0855916 magnetization
Broyden mixing:
rms(total) = 0.47811E-02 rms(broyden)= 0.47781E-02
rms(prec ) = 0.77030E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7908
5.5166 2.6572 2.3988 1.0430 1.0430 1.1914 1.0711 1.0711 0.9581 0.9581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13829.68599392
-Hartree energ DENC = -20172.29675752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11792665
PAW double counting = 18664.29767749 -18519.69919021
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -2140.19386000
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.83490820 eV
energy without entropy = -376.84650408 energy(sigma->0) = -376.83877350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.7968620E-02 (-0.1282071E-03)
number of electron 183.9999932 magnetization
augmentation part 6.0858134 magnetization
Broyden mixing:
rms(total) = 0.43635E-02 rms(broyden)= 0.43621E-02
rms(prec ) = 0.57132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7759
5.8384 2.7076 2.4446 1.1070 1.1070 1.2550 1.0800 1.0800 1.0547 1.0547
0.8064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13829.68599392
-Hartree energ DENC = -20177.03268776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13390342
PAW double counting = 18659.25113476 -18514.64915160
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -2135.48537105
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.84287682 eV
energy without entropy = -376.85447273 energy(sigma->0) = -376.84674212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8310323E-02 (-0.7690509E-04)
number of electron 183.9999932 magnetization
augmentation part 6.0855325 magnetization
Broyden mixing:
rms(total) = 0.35307E-02 rms(broyden)= 0.35290E-02
rms(prec ) = 0.43847E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8329
6.2557 2.9756 2.4065 1.5999 1.5610 1.0558 1.0558 1.0481 1.0481 1.1141
0.9368 0.9368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13829.68599392
-Hartree energ DENC = -20178.31036937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.12780079
PAW double counting = 18665.41918184 -18520.81788545
entropy T*S EENTRO = 0.01159591
eigenvalues EBANDS = -2134.20921038
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.85118715 eV
energy without entropy = -376.86278306 energy(sigma->0) = -376.85505245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7545811E-02 (-0.4602832E-04)
number of electron 183.9999932 magnetization
augmentation part 6.0852177 magnetization
Broyden mixing:
rms(total) = 0.19494E-02 rms(broyden)= 0.19491E-02
rms(prec ) = 0.24569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9189
7.2132 3.5230 2.4329 2.4329 1.0471 1.0471 1.0432 1.0432 1.1636 1.1636
0.9365 0.9500 0.9500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13829.68599392
-Hartree energ DENC = -20179.40342548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11947832
PAW double counting = 18671.88562486 -18527.28433461
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -2133.11537149
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.85873296 eV
energy without entropy = -376.87032888 energy(sigma->0) = -376.86259826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3078171E-02 (-0.1852944E-04)
number of electron 183.9999932 magnetization
augmentation part 6.0853621 magnetization
Broyden mixing:
rms(total) = 0.11823E-02 rms(broyden)= 0.11817E-02
rms(prec ) = 0.15147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9041
7.4016 3.8175 2.4284 2.4284 1.0603 1.0603 1.1563 1.1563 1.1813 1.0701
1.0701 0.8764 0.9752 0.9752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13829.68599392
-Hartree energ DENC = -20179.88760625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11352529
PAW double counting = 18672.86191065 -18528.25939677
entropy T*S EENTRO = 0.01159593
eigenvalues EBANDS = -2132.62953948
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.86181113 eV
energy without entropy = -376.87340706 energy(sigma->0) = -376.86567644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1418781E-02 (-0.5266975E-05)
number of electron 183.9999932 magnetization
augmentation part 6.0853530 magnetization
Broyden mixing:
rms(total) = 0.74326E-03 rms(broyden)= 0.74294E-03
rms(prec ) = 0.10033E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9260
7.7310 4.0460 2.4975 2.4975 1.0499 1.0499 1.4375 1.4375 1.1188 1.1188
1.0852 1.0852 0.9225 0.9065 0.9065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13829.68599392
-Hartree energ DENC = -20179.96632784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11065874
PAW double counting = 18672.36512376 -18527.76256880
entropy T*S EENTRO = 0.01159593
eigenvalues EBANDS = -2132.54941121
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.86322991 eV
energy without entropy = -376.87482584 energy(sigma->0) = -376.86709522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.1108998E-02 (-0.3686776E-05)
number of electron 183.9999932 magnetization
augmentation part 6.0853301 magnetization
Broyden mixing:
rms(total) = 0.45902E-03 rms(broyden)= 0.45889E-03
rms(prec ) = 0.63292E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9975
8.2333 4.8346 2.6222 2.6222 2.0588 1.0403 1.0403 1.1344 1.1344 1.0587
1.0587 1.2258 1.1263 0.9476 0.9476 0.8754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13829.68599392
-Hartree energ DENC = -20180.06111946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10933523
PAW double counting = 18671.33405002 -18526.73146762
entropy T*S EENTRO = 0.01159593
eigenvalues EBANDS = -2132.45443253
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.86433891 eV
energy without entropy = -376.87593484 energy(sigma->0) = -376.86820422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.6507176E-03 (-0.2758860E-05)
number of electron 183.9999932 magnetization
augmentation part 6.0853026 magnetization
Broyden mixing:
rms(total) = 0.26836E-03 rms(broyden)= 0.26824E-03
rms(prec ) = 0.37094E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0198
8.3337 5.2469 2.9173 2.5818 2.1274 1.0537 1.0537 1.3800 1.3800 1.1219
1.1219 1.0679 1.0679 1.1152 0.9191 0.9239 0.9239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13829.68599392
-Hartree energ DENC = -20180.14908393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10924727
PAW double counting = 18671.22088835 -18526.61841939
entropy T*S EENTRO = 0.01159593
eigenvalues EBANDS = -2132.36691737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.86498962 eV
energy without entropy = -376.87658556 energy(sigma->0) = -376.86885493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2594657E-03 (-0.7623542E-06)
number of electron 183.9999932 magnetization
augmentation part 6.0853252 magnetization
Broyden mixing:
rms(total) = 0.26491E-03 rms(broyden)= 0.26484E-03
rms(prec ) = 0.31229E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0253
8.6049 5.5129 3.1565 2.5242 2.1953 1.0456 1.0456 1.5480 1.1532 1.1532
1.3187 1.3187 1.0693 1.0693 0.9626 0.9626 0.9072 0.9072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13829.68599392
-Hartree energ DENC = -20180.17276908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10899878
PAW double counting = 18670.92446115 -18526.32192429
entropy T*S EENTRO = 0.01159593
eigenvalues EBANDS = -2132.34331108
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.86524909 eV
energy without entropy = -376.87684502 energy(sigma->0) = -376.86911440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1054877E-03 (-0.3946549E-06)
number of electron 183.9999932 magnetization
augmentation part 6.0853403 magnetization
Broyden mixing:
rms(total) = 0.21674E-03 rms(broyden)= 0.21668E-03
rms(prec ) = 0.24472E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0158
8.4806 5.7892 3.2803 2.4367 2.4367 1.9017 1.0613 1.0613 1.3186 1.3186
1.0876 1.0876 1.2099 1.0774 1.0774 0.9192 0.9192 0.9478 0.8900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13829.68599392
-Hartree energ DENC = -20180.18352036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10879569
PAW double counting = 18670.92858114 -18526.32605095
entropy T*S EENTRO = 0.01159593
eigenvalues EBANDS = -2132.33245555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.86535458 eV
energy without entropy = -376.87695051 energy(sigma->0) = -376.86921989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.5103836E-04 (-0.2604843E-06)
number of electron 183.9999932 magnetization
augmentation part 6.0853163 magnetization
Broyden mixing:
rms(total) = 0.12727E-03 rms(broyden)= 0.12720E-03
rms(prec ) = 0.14845E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0190
8.4985 6.1089 3.4575 2.6273 2.3823 1.9017 1.3733 1.3733 1.0571 1.0571
1.1571 1.1571 1.2711 1.0961 1.0961 1.0000 1.0000 0.9176 0.9243 0.9243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13829.68599392
-Hartree energ DENC = -20180.19207853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10896290
PAW double counting = 18670.99776699 -18526.39534240
entropy T*S EENTRO = 0.01159593
eigenvalues EBANDS = -2132.32401002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.86540562 eV
energy without entropy = -376.87700155 energy(sigma->0) = -376.86927093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2918710E-04 (-0.1317250E-06)
number of electron 183.9999932 magnetization
augmentation part 6.0853072 magnetization
Broyden mixing:
rms(total) = 0.10218E-03 rms(broyden)= 0.10214E-03
rms(prec ) = 0.11574E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0439
8.6710 6.3615 4.0486 2.5845 2.5845 1.9720 1.5077 1.2701 1.2701 1.0691
1.0691 1.1439 1.1439 1.3463 1.0624 1.0624 1.0400 0.9716 0.9195 0.9195
0.9039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13829.68599392
-Hartree energ DENC = -20180.20082758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10894364
PAW double counting = 18670.91204460 -18526.30966433
entropy T*S EENTRO = 0.01159593
eigenvalues EBANDS = -2132.31522657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.86543480 eV
energy without entropy = -376.87703073 energy(sigma->0) = -376.86930011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2002918E-04 (-0.8701427E-07)
number of electron 183.9999932 magnetization
augmentation part 6.0853041 magnetization
Broyden mixing:
rms(total) = 0.80757E-04 rms(broyden)= 0.80739E-04
rms(prec ) = 0.88471E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0439
8.6926 6.6793 4.2923 2.7755 2.4747 2.1875 1.3826 1.3826 1.0595 1.0595
1.1640 1.1640 1.3587 1.3587 1.1007 1.1007 1.0234 1.0234 0.9167 0.9167
0.9261 0.9261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13829.68599392
-Hartree energ DENC = -20180.21259128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10905812
PAW double counting = 18670.90797893 -18526.30558400
entropy T*S EENTRO = 0.01159593
eigenvalues EBANDS = -2132.30361204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.86545483 eV
energy without entropy = -376.87705076 energy(sigma->0) = -376.86932014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.7288099E-05 (-0.3776842E-07)
number of electron 183.9999932 magnetization
augmentation part 6.0853041 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13829.68599392
-Hartree energ DENC = -20180.21289511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.10897791
PAW double counting = 18670.93560087 -18526.33317133
entropy T*S EENTRO = 0.01159593
eigenvalues EBANDS = -2132.30326991
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.86546212 eV
energy without entropy = -376.87705805 energy(sigma->0) = -376.86932743
--------------------------------------------------------------------------------------------------------
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 -57.5854 2 -57.1376 3 -57.9986 4 -57.7156 5 -57.9484
6 -58.0305 7 -93.0149 8 -93.4343 9 -92.9062 10 -92.6299
11 -92.8628 12 -93.5167 13 -93.6403 14 -93.4777 15 -93.2156
16 -93.8758 17 -79.0336 18 -79.5695 19 -80.3521 20 -80.2524
21 -79.5170 22 -80.1734 23 -80.3894 24 -80.0933 25 -71.9101
26 -72.4161 27 -72.0331 28 -72.9292 29 -71.5212 30 -73.1530
31 -41.8632 32 -41.7260 33 -42.8109 34 -40.9304 35 -40.8948
36 -41.0175 37 -41.7021 38 -41.7227 39 -41.6465 40 -44.2366
41 -44.4419 42 -40.0905 43 -40.4440 44 -39.8057 45 -40.2481
46 -39.3283 47 -40.0527 48 -43.2324 49 -42.4737 50 -42.1750
51 -43.0644 52 -41.9088 53 -41.7144 54 -43.0890 55 -41.4736
56 -41.5709 57 -41.3126 58 -41.6589 59 -41.7557 60 -41.6902
61 -44.4283 62 -45.0856 63 -39.5549 64 -39.7410 65 -39.9732
66 -39.3612 67 -40.6858 68 -40.1727 69 -42.9206 70 -47.8947
71 -43.8066 72 -42.7275
E-fermi : -4.3335 XC(G=0): -1.0433 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8854 2.00000
2 -24.8204 2.00000
3 -24.3648 2.00000
4 -24.3229 2.00000
5 -24.2996 2.00000
6 -23.6552 2.00000
7 -23.4759 2.00000
8 -22.9981 2.00000
9 -21.3232 2.00000
10 -20.8364 2.00000
11 -20.5169 2.00000
12 -20.2715 2.00000
13 -20.1333 2.00000
14 -19.4148 2.00000
15 -17.3051 2.00000
16 -17.1865 2.00000
17 -16.8162 2.00000
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--------------------------------------------------------------------------------------------------------
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
10.181 13.538 0.001 0.004 0.000 -0.002 -0.012 -0.001
13.538 18.002 0.001 0.005 0.001 -0.003 -0.016 -0.001
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total augmentation occupancy for first ion, spin component: 1
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0.003 -0.002 0.008 0.000 0.129 0.001 0.000 0.011
------------------------ 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 4879.03816 3763.20692 5187.42820 588.38018 -321.73893 1251.16270
Hartree 6920.05195 5813.89336 7446.26766 524.18175 -300.18737 1286.15398
E(xc) -722.73416 -722.87020 -722.82343 0.39777 -0.40724 -0.13934
Local -13797.08262-11547.58125-14605.69899 -1116.52597 602.91560 -2549.09984
n-local -66.22369 -57.16680 -61.85507 -3.71746 3.19742 -8.10052
augment 10.93388 9.13305 9.53294 0.16909 1.26476 0.60186
Kinetic 2750.64921 2724.40604 2724.34193 0.04489 16.56561 18.79447
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.6045271 -4.2161411 -10.0440095 -7.0697601 1.6098563 -0.6266906
in kB -2.2438542 -0.7505562 -1.7880316 -1.2585566 0.2865861 -0.1115633
external PRESSURE = -1.5941473 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.16396 10.66199 4.59376 0.843518 -0.326177 0.069390
7.68321 7.97602 4.02475 -0.093843 -0.950331 0.324077
3.75955 9.13458 3.19736 -0.102690 0.188193 -0.013890
19.70379 12.80106 7.48315 0.596887 0.314710 0.134640
16.87744 11.58303 7.89957 -0.920806 0.328394 -0.470671
18.12552 15.57505 7.57841 -0.166175 -0.116580 -0.351833
7.75476 9.83064 4.09997 1.135162 -0.454787 -1.681503
4.72289 10.72314 3.43488 0.263682 -0.275284 0.508490
10.59718 10.90291 5.24115 -0.824403 -2.266908 -0.231742
13.15375 9.38912 5.03167 0.065924 1.354770 1.455733
11.09597 8.52476 7.09944 -0.852197 -0.244349 -0.931832
18.49804 11.48367 6.95486 0.075868 0.799762 -0.823705
19.52095 14.52098 6.83696 0.414198 1.106774 -0.225801
19.44149 8.46416 6.86204 2.035371 0.057630 -1.021388
17.59073 6.40017 5.70080 -3.459580 2.023501 -1.990282
17.18872 7.18330 8.36811 2.049420 -0.565728 5.524129
8.05908 10.16987 2.46389 -0.883699 1.560254 -0.199308
9.10270 10.21302 5.00069 -0.596094 0.496112 0.242146
5.36364 11.14236 1.96884 -1.151428 1.786762 -1.496360
3.73971 11.91395 4.05647 -1.214533 -0.221525 0.087789
18.05212 11.72142 5.31854 1.398594 0.789556 0.383085
19.28495 10.05314 7.20944 -0.902491 0.115368 0.010620
19.43762 14.24694 5.17439 0.099585 0.802252 -0.363918
20.90174 15.51340 6.94836 -0.621617 -2.031406 -1.835362
11.65699 9.67065 5.85551 -0.466152 -0.777827 0.731269
10.00987 9.09472 8.34887 2.075126 1.820500 1.390084
13.81753 10.96148 5.10129 2.586235 1.298029 -2.127400
18.13711 7.35774 6.98747 0.006599 0.328765 0.271936
18.66871 7.75485 9.83537 -14.237009 13.318901 -15.740329
18.22905 5.11096 4.87019 1.958258 -4.350893 2.241973
5.84158 10.07258 5.45486 -0.190007 0.230189 0.646461
6.50391 11.67272 4.88496 -0.495194 0.000682 0.215266
7.50227 10.89395 2.00055 0.934748 -1.541927 1.129115
7.49703 7.35797 4.91554 -0.224947 0.418857 0.389578
8.61105 7.50722 3.65715 0.084423 0.442791 -0.313595
6.88836 7.70455 3.31915 -0.075742 -0.050403 -0.222403
3.01400 9.36098 2.39793 0.199997 -0.333158 0.339580
3.23601 8.82397 4.12347 0.076210 -0.055021 -0.306711
4.42772 8.32088 2.84960 -0.283016 0.185491 0.088937
4.77722 11.76553 1.41957 1.128390 -1.177476 0.914542
2.84413 11.61379 4.36067 0.881699 0.388713 -0.375693
11.07903 11.31972 3.99172 0.648264 0.611433 -1.584702
10.51091 11.99274 6.11822 -0.279177 1.381524 1.286671
13.86447 8.38800 5.80080 0.362966 -0.788417 0.446487
13.21628 9.01390 3.66569 -0.240981 -0.426869 -1.448228
10.19463 7.55320 6.40833 0.068852 -0.149858 0.003315
12.27368 7.75927 7.59884 0.001076 0.315202 0.280986
9.11981 9.44488 8.05537 -0.981578 -0.048741 -0.611068
10.38238 9.91699 8.93727 -0.379426 -1.543095 -0.754561
14.66563 11.31704 4.55018 -1.430022 -1.115817 0.415133
13.83903 11.58832 5.87117 -0.531107 0.248120 1.360003
19.63145 12.78713 8.57501 0.062686 0.141835 0.372320
20.77487 12.60241 7.25478 -0.328709 -0.354978 -0.051034
18.65869 12.41537 4.85563 -1.194753 -1.202695 1.030596
16.65899 11.56219 9.01068 0.751175 -0.246582 -1.037635
16.42893 10.69383 7.39361 -0.527775 0.231683 0.496907
16.30536 12.47895 7.48932 0.543432 -0.836183 0.305764
18.10232 16.55701 7.05658 0.108204 -0.205102 0.345341
18.16578 15.71765 8.68198 0.198691 -0.001573 -0.466668
17.14991 15.11411 7.36348 -0.081886 -0.096946 0.035193
19.73008 14.98143 4.57205 -0.314968 -0.725686 0.725719
20.97096 16.05498 7.70091 0.168056 1.366664 1.878078
19.71463 8.34704 5.31372 -0.027790 0.060099 1.001629
20.64034 8.06964 7.68340 -0.311435 -0.102270 -0.371592
16.21177 5.97659 6.20725 0.468993 -0.146640 0.122932
17.22432 7.34931 4.51618 0.427655 -0.440505 0.705945
16.05943 8.07392 8.90274 0.419451 -0.216021 -0.918254
16.93206 5.71362 8.85794 0.011102 1.024469 -0.785932
18.37117 8.61898 10.11609 -0.319642 2.296397 1.746353
19.07740 7.20504 10.21368 12.017498 -15.994426 11.770489
19.04362 5.32977 4.31920 0.550490 0.062665 -0.589237
18.55035 4.22976 5.53568 -1.007612 2.485142 -2.086062
-----------------------------------------------------------------------------------
total drift: -0.010331 -0.005588 0.021879
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -376.8654621203 eV
energy without entropy= -376.8770580508 energy(sigma->0) = -376.86932743
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.673 1.506 0.014 2.192
2 0.674 1.507 0.017 2.198
3 0.669 1.491 0.016 2.177
4 0.674 1.501 0.014 2.189
5 0.665 1.466 0.016 2.147
6 0.669 1.486 0.017 2.172
7 0.665 0.939 0.315 1.919
8 0.675 0.973 0.331 1.979
9 0.689 1.010 0.282 1.980
10 0.687 1.025 0.260 1.973
11 0.679 0.966 0.220 1.865
12 0.662 0.934 0.315 1.910
13 0.671 0.934 0.297 1.902
14 0.671 0.948 0.277 1.896
15 0.683 1.012 0.275 1.970
16 0.682 0.885 0.175 1.743
17 1.245 2.907 0.009 4.161
18 1.232 2.965 0.004 4.202
19 1.248 2.924 0.010 4.182
20 1.247 2.929 0.010 4.186
21 1.247 2.896 0.009 4.151
22 1.239 2.969 0.005 4.213
23 1.243 2.932 0.009 4.184
24 1.246 2.955 0.011 4.212
25 0.973 2.196 0.006 3.175
26 0.979 2.180 0.015 3.174
27 0.967 2.228 0.013 3.209
28 0.983 2.242 0.008 3.233
29 0.982 2.339 0.020 3.342
30 0.990 2.169 0.015 3.173
31 0.162 0.002 0.000 0.164
32 0.158 0.002 0.000 0.160
33 0.139 0.005 0.000 0.143
34 0.162 0.002 0.000 0.164
35 0.160 0.002 0.000 0.163
36 0.163 0.002 0.000 0.166
37 0.158 0.002 0.000 0.160
38 0.160 0.002 0.000 0.162
39 0.159 0.002 0.000 0.161
40 0.142 0.005 0.000 0.147
41 0.148 0.005 0.000 0.154
42 0.163 0.001 0.000 0.164
43 0.164 0.001 0.000 0.165
44 0.158 0.001 0.000 0.159
45 0.161 0.001 0.000 0.162
46 0.153 0.001 0.000 0.153
47 0.150 0.001 0.000 0.151
48 0.166 0.004 0.000 0.171
49 0.149 0.003 0.000 0.152
50 0.149 0.003 0.000 0.152
51 0.168 0.004 0.000 0.173
52 0.161 0.002 0.000 0.164
53 0.156 0.002 0.000 0.159
54 0.135 0.005 0.000 0.140
55 0.154 0.002 0.000 0.156
56 0.158 0.002 0.000 0.161
57 0.154 0.002 0.000 0.156
58 0.159 0.002 0.000 0.161
59 0.158 0.002 0.000 0.160
60 0.162 0.002 0.000 0.164
61 0.147 0.005 0.000 0.153
62 0.169 0.007 0.001 0.176
63 0.144 0.000 0.000 0.145
64 0.149 0.001 0.000 0.150
65 0.149 0.001 0.000 0.149
66 0.145 0.001 0.000 0.145
67 0.142 0.001 0.000 0.143
68 0.141 0.001 0.000 0.141
69 0.178 0.005 0.000 0.183
70 0.254 0.012 0.001 0.266
71 0.164 0.004 0.000 0.168
72 0.134 0.002 0.000 0.137
--------------------------------------------------
tot 33.22 55.52 2.99 91.73
total amount of memory used by VASP MPI-rank0 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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): 668.815
User time (sec): 607.488
System time (sec): 61.327
Elapsed time (sec): 670.093
Maximum memory used (kb): 1292816.
Average memory used (kb): N/A
Minor page faults: 339538
Major page faults: 0
Voluntary context switches: 11252