./iterations/neb0_image07_iter16_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
running
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 01:06:46
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.370 0.576 0.412- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.365 0.464 0.557- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.460 0.504 0.393- 37 1.09 38 1.10 39 1.10 8 1.87
4 0.622 0.617 0.351- 52 1.10 53 1.10 13 1.86 12 1.86
5 0.589 0.522 0.504- 55 1.10 57 1.10 56 1.10 12 1.86
6 0.634 0.722 0.505- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.346 0.549 0.522- 17 1.65 18 1.66 2 1.87 1 1.88
8 0.431 0.586 0.407- 20 1.67 19 1.69 1 1.86 3 1.87
9 0.241 0.552 0.557- 43 1.49 42 1.49 18 1.63 25 1.75
10 0.199 0.465 0.698- 45 1.49 44 1.49 27 1.73 25 1.76
11 0.222 0.406 0.516- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.580 0.555 0.389- 22 1.64 21 1.66 4 1.86 5 1.86
13 0.616 0.705 0.388- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.573 0.430 0.249- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.541 0.295 0.315- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.640 0.326 0.317- 68 1.49 67 1.50 29 1.72 28 1.76
17 0.359 0.606 0.598- 33 0.98 7 1.65
18 0.291 0.547 0.515- 9 1.63 7 1.66
19 0.444 0.622 0.506- 40 0.97 8 1.69
20 0.443 0.639 0.325- 41 0.97 8 1.67
21 0.532 0.595 0.383- 54 0.99 12 1.66
22 0.579 0.490 0.321- 12 1.64 14 1.64
23 0.561 0.721 0.376- 61 0.97 13 1.68
24 0.643 0.755 0.318- 62 0.97 13 1.66
25 0.221 0.474 0.591- 9 1.75 10 1.76 11 1.76
26 0.216 0.427 0.405- 49 1.02 48 1.02 11 1.72
27 0.148 0.504 0.718- 50 1.02 51 1.02 10 1.73
28 0.585 0.351 0.292- 14 1.73 16 1.76 15 1.76
29 0.681 0.372 0.266- 69 1.02 70 1.02 16 1.72
30 0.517 0.252 0.228- 71 1.02 72 1.02 15 1.72
31 0.360 0.540 0.359- 1 1.10
32 0.354 0.624 0.395- 1 1.11
33 0.389 0.624 0.589- 17 0.98
34 0.357 0.425 0.508- 2 1.10
35 0.349 0.450 0.621- 2 1.10
36 0.402 0.463 0.567- 2 1.10
37 0.496 0.513 0.390- 3 1.09
38 0.452 0.480 0.328- 3 1.10
39 0.455 0.469 0.449- 3 1.10
40 0.475 0.635 0.513- 19 0.97
41 0.475 0.639 0.311- 20 0.97
42 0.239 0.596 0.637- 9 1.49
43 0.212 0.580 0.485- 9 1.49
44 0.192 0.392 0.713- 10 1.49
45 0.230 0.495 0.764- 10 1.49
46 0.265 0.370 0.522- 11 1.49
47 0.184 0.361 0.542- 11 1.49
48 0.243 0.442 0.369- 26 1.02
49 0.188 0.451 0.383- 26 1.02
50 0.148 0.554 0.733- 27 1.02
51 0.120 0.491 0.685- 27 1.02
52 0.655 0.599 0.370- 4 1.10
53 0.621 0.618 0.278- 4 1.10
54 0.533 0.644 0.379- 21 0.99
55 0.621 0.496 0.507- 5 1.10
56 0.563 0.487 0.524- 5 1.10
57 0.590 0.563 0.553- 5 1.10
58 0.628 0.775 0.523- 6 1.10
59 0.669 0.711 0.514- 6 1.10
60 0.615 0.692 0.553- 6 1.10
61 0.550 0.766 0.373- 23 0.97
62 0.661 0.791 0.343- 24 0.97
63 0.525 0.428 0.220- 14 1.49
64 0.602 0.446 0.171- 14 1.49
65 0.561 0.244 0.376- 15 1.49
66 0.505 0.333 0.358- 15 1.49
67 0.649 0.332 0.414- 16 1.50
68 0.643 0.255 0.289- 16 1.49
69 0.694 0.413 0.296- 29 1.02
70 0.684 0.375 0.198- 29 1.02
71 0.495 0.275 0.187- 30 1.02
72 0.535 0.217 0.194- 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)
0.369638870 0.575758720 0.411739680
0.365180330 0.463854730 0.557067940
0.460070840 0.503529030 0.392863540
0.621957770 0.617198960 0.351142500
0.589312200 0.522419060 0.503818000
0.633725870 0.722493010 0.505055230
0.346424500 0.549154990 0.522288340
0.431240400 0.585593410 0.407274200
0.240992900 0.551939120 0.556554090
0.198770050 0.465446710 0.698295000
0.221786670 0.406050850 0.515709580
0.580015220 0.554603580 0.388768920
0.615683770 0.705376830 0.387861760
0.572504700 0.429548570 0.248752090
0.541403240 0.295269010 0.315316370
0.639628420 0.326154780 0.316858980
0.359434960 0.605774630 0.598385440
0.291232430 0.547347710 0.515391970
0.443931780 0.621750440 0.505778310
0.443400930 0.638548520 0.324952630
0.531793220 0.594819240 0.383341930
0.578954770 0.490198680 0.321439260
0.560756940 0.720549000 0.376354110
0.643398070 0.754764030 0.317992940
0.221217460 0.473705650 0.590810350
0.215690400 0.427412280 0.405323510
0.148306180 0.504464060 0.718382330
0.584944140 0.351464220 0.291677370
0.680630010 0.372317890 0.265834680
0.517467970 0.252074070 0.228264650
0.359624540 0.539998040 0.359427460
0.353975040 0.624119890 0.394671780
0.389296160 0.624197500 0.588675980
0.356538010 0.425277390 0.507730600
0.349485660 0.450037170 0.620801770
0.401542820 0.462639210 0.566970560
0.495996070 0.512862950 0.389799710
0.451724900 0.480362220 0.328470150
0.454849650 0.468517890 0.448630810
0.474817330 0.635464790 0.512797930
0.475098880 0.639348260 0.310686730
0.239178160 0.596043720 0.636881360
0.212018720 0.579973500 0.485008920
0.192066900 0.392383480 0.712521740
0.230303130 0.494655980 0.764252880
0.265048790 0.369536440 0.521546400
0.184190120 0.361431550 0.542295610
0.242706580 0.441916040 0.369225720
0.187678260 0.450677120 0.383092040
0.147557330 0.554068470 0.733399450
0.120284660 0.490722940 0.684829980
0.655057200 0.598778690 0.369906870
0.620521640 0.617704770 0.277603350
0.533006340 0.644294200 0.378857250
0.621319180 0.495867130 0.506554830
0.563033750 0.487028790 0.523800060
0.590095960 0.563044670 0.553238360
0.628478720 0.775256960 0.523214820
0.669315220 0.711074680 0.514391550
0.614766010 0.691925830 0.552811120
0.550267730 0.766311320 0.373376040
0.661259410 0.790518260 0.343032590
0.524815670 0.427668270 0.219961490
0.601717240 0.445676870 0.171294890
0.561343030 0.244466160 0.376378710
0.504564360 0.333241520 0.358499230
0.648857980 0.332235030 0.414482900
0.643366850 0.254700750 0.288855440
0.693871890 0.413124610 0.296145590
0.683593100 0.375297630 0.198473720
0.495281770 0.275321880 0.187323200
0.534912580 0.216581940 0.194336400
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)
0.36963887 0.57575872 0.41173968
0.36518033 0.46385473 0.55706794
0.46007084 0.50352903 0.39286354
0.62195777 0.61719896 0.35114250
0.58931220 0.52241906 0.50381800
0.63372587 0.72249301 0.50505523
0.34642450 0.54915499 0.52228834
0.43124040 0.58559341 0.40727420
0.24099290 0.55193912 0.55655409
0.19877005 0.46544671 0.69829500
0.22178667 0.40605085 0.51570958
0.58001522 0.55460358 0.38876892
0.61568377 0.70537683 0.38786176
0.57250470 0.42954857 0.24875209
0.54140324 0.29526901 0.31531637
0.63962842 0.32615478 0.31685898
0.35943496 0.60577463 0.59838544
0.29123243 0.54734771 0.51539197
0.44393178 0.62175044 0.50577831
0.44340093 0.63854852 0.32495263
0.53179322 0.59481924 0.38334193
0.57895477 0.49019868 0.32143926
0.56075694 0.72054900 0.37635411
0.64339807 0.75476403 0.31799294
0.22121746 0.47370565 0.59081035
0.21569040 0.42741228 0.40532351
0.14830618 0.50446406 0.71838233
0.58494414 0.35146422 0.29167737
0.68063001 0.37231789 0.26583468
0.51746797 0.25207407 0.22826465
0.35962454 0.53999804 0.35942746
0.35397504 0.62411989 0.39467178
0.38929616 0.62419750 0.58867598
0.35653801 0.42527739 0.50773060
0.34948566 0.45003717 0.62080177
0.40154282 0.46263921 0.56697056
0.49599607 0.51286295 0.38979971
0.45172490 0.48036222 0.32847015
0.45484965 0.46851789 0.44863081
0.47481733 0.63546479 0.51279793
0.47509888 0.63934826 0.31068673
0.23917816 0.59604372 0.63688136
0.21201872 0.57997350 0.48500892
0.19206690 0.39238348 0.71252174
0.23030313 0.49465598 0.76425288
0.26504879 0.36953644 0.52154640
0.18419012 0.36143155 0.54229561
0.24270658 0.44191604 0.36922572
0.18767826 0.45067712 0.38309204
0.14755733 0.55406847 0.73339945
0.12028466 0.49072294 0.68482998
0.65505720 0.59877869 0.36990687
0.62052164 0.61770477 0.27760335
0.53300634 0.64429420 0.37885725
0.62131918 0.49586713 0.50655483
0.56303375 0.48702879 0.52380006
0.59009596 0.56304467 0.55323836
0.62847872 0.77525696 0.52321482
0.66931522 0.71107468 0.51439155
0.61476601 0.69192583 0.55281112
0.55026773 0.76631132 0.37337604
0.66125941 0.79051826 0.34303259
0.52481567 0.42766827 0.21996149
0.60171724 0.44567687 0.17129489
0.56134303 0.24446616 0.37637871
0.50456436 0.33324152 0.35849923
0.64885798 0.33223503 0.41448290
0.64336685 0.25470075 0.28885544
0.69387189 0.41312461 0.29614559
0.68359310 0.37529763 0.19847372
0.49528177 0.27532188 0.18732320
0.53491258 0.21658194 0.19433640
position of ions in cartesian coordinates (Angst):
11.08916610 11.51517440 6.17609520
10.95540990 9.27709460 8.35601910
13.80212520 10.07058060 5.89295310
18.65873310 12.34397920 5.26713750
17.67936600 10.44838120 7.55727000
19.01177610 14.44986020 7.57582845
10.39273500 10.98309980 7.83432510
12.93721200 11.71186820 6.10911300
7.22978700 11.03878240 8.34831135
5.96310150 9.30893420 10.47442500
6.65360010 8.12101700 7.73564370
17.40045660 11.09207160 5.83153380
18.47051310 14.10753660 5.81792640
17.17514100 8.59097140 3.73128135
16.24209720 5.90538020 4.72974555
19.18885260 6.52309560 4.75288470
10.78304880 12.11549260 8.97578160
8.73697290 10.94695420 7.73087955
13.31795340 12.43500880 7.58667465
13.30202790 12.77097040 4.87428945
15.95379660 11.89638480 5.75012895
17.36864310 9.80397360 4.82158890
16.82270820 14.41098000 5.64531165
19.30194210 15.09528060 4.76989410
6.63652380 9.47411300 8.86215525
6.47071200 8.54824560 6.07985265
4.44918540 10.08928120 10.77573495
17.54832420 7.02928440 4.37516055
20.41890030 7.44635780 3.98752020
15.52403910 5.04148140 3.42396975
10.78873620 10.79996080 5.39141190
10.61925120 12.48239780 5.92007670
11.67888480 12.48395000 8.83013970
10.69614030 8.50554780 7.61595900
10.48456980 9.00074340 9.31202655
12.04628460 9.25278420 8.50455840
14.87988210 10.25725900 5.84699565
13.55174700 9.60724440 4.92705225
13.64548950 9.37035780 6.72946215
14.24451990 12.70929580 7.69196895
14.25296640 12.78696520 4.66030095
7.17534480 11.92087440 9.55322040
6.36056160 11.59947000 7.27513380
5.76200700 7.84766960 10.68782610
6.90909390 9.89311960 11.46379320
7.95146370 7.39072880 7.82319600
5.52570360 7.22863100 8.13443415
7.28119740 8.83832080 5.53838580
5.63034780 9.01354240 5.74638060
4.42671990 11.08136940 11.00099175
3.60853980 9.81445880 10.27244970
19.65171600 11.97557380 5.54860305
18.61564920 12.35409540 4.16405025
15.99019020 12.88588400 5.68285875
18.63957540 9.91734260 7.59832245
16.89101250 9.74057580 7.85700090
17.70287880 11.26089340 8.29857540
18.85436160 15.50513920 7.84822230
20.07945660 14.22149360 7.71587325
18.44298030 13.83851660 8.29216680
16.50803190 15.32622640 5.60064060
19.83778230 15.81036520 5.14548885
15.74447010 8.55336540 3.29942235
18.05151720 8.91353740 2.56942335
16.84029090 4.88932320 5.64568065
15.13693080 6.66483040 5.37748845
19.46573940 6.64470060 6.21724350
19.30100550 5.09401500 4.33283160
20.81615670 8.26249220 4.44218385
20.50779300 7.50595260 2.97710580
14.85845310 5.50643760 2.80984800
16.04737740 4.33163880 2.91504600
--------------------------------------------------------------------------------------------------------
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 1508465. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2394
Maximum index for augmentation-charges 4250 (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 : 306
total energy-change (2. order) : 0.1629931E+04 (-0.4228070E+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 = 16511.20380632
-Hartree energ DENC = -22025.99042734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.43712132
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02812602
eigenvalues EBANDS = -925.59721095
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1629.93136755 eV
energy without entropy = 1629.90324153 energy(sigma->0) = 1629.92199221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1326149E+04 (-0.1247093E+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 = 16511.20380632
-Hartree energ DENC = -22025.99042734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.43712132
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.05066556
eigenvalues EBANDS = -2251.66760780
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.78217912 eV
energy without entropy = 303.83284469 energy(sigma->0) = 303.79906764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.6589090E+03 (-0.6529779E+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 = 16511.20380632
-Hartree energ DENC = -22025.99042734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.43712132
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02097412
eigenvalues EBANDS = -2910.64827154
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.12684494 eV
energy without entropy = -355.14781906 energy(sigma->0) = -355.13383631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7779815E+02 (-0.7751147E+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 = 16511.20380632
-Hartree energ DENC = -22025.99042734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.43712132
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03375640
eigenvalues EBANDS = -2988.45920679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.92499791 eV
energy without entropy = -432.95875430 energy(sigma->0) = -432.93625004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1767722E+01 (-0.1764466E+01)
number of electron 184.0000008 magnetization
augmentation part 8.2893807 magnetization
Broyden mixing:
rms(total) = 0.42621E+01 rms(broyden)= 0.42596E+01
rms(prec ) = 0.44216E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16511.20380632
-Hartree energ DENC = -22025.99042734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.43712132
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03407090
eigenvalues EBANDS = -2990.22724349
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.69272011 eV
energy without entropy = -434.72679101 energy(sigma->0) = -434.70407708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4587155E+02 (-0.1481043E+02)
number of electron 184.0000002 magnetization
augmentation part 6.4129987 magnetization
Broyden mixing:
rms(total) = 0.20789E+01 rms(broyden)= 0.20782E+01
rms(prec ) = 0.21169E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1555
1.1555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16511.20380632
-Hartree energ DENC = -22450.64670643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.64615460
PAW double counting = 10136.72477567 -9991.23931637
entropy T*S EENTRO = 0.04199573
eigenvalues EBANDS = -2539.79358542
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.82117031 eV
energy without entropy = -388.86316604 energy(sigma->0) = -388.83516888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.3513994E+01 (-0.1247520E+01)
number of electron 184.0000000 magnetization
augmentation part 6.1150870 magnetization
Broyden mixing:
rms(total) = 0.10356E+01 rms(broyden)= 0.10354E+01
rms(prec ) = 0.10604E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2944
1.2944 1.2944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16511.20380632
-Hartree energ DENC = -22592.12142491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.87821347
PAW double counting = 15077.85827501 -14933.12794769
entropy T*S EENTRO = 0.04410787
eigenvalues EBANDS = -2402.28391162
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.30717596 eV
energy without entropy = -385.35128383 energy(sigma->0) = -385.32187858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.1426416E+01 (-0.1954340E+00)
number of electron 184.0000001 magnetization
augmentation part 6.2138860 magnetization
Broyden mixing:
rms(total) = 0.41888E+00 rms(broyden)= 0.41883E+00
rms(prec ) = 0.43769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4883
2.3024 1.0813 1.0813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16511.20380632
-Hartree energ DENC = -22664.22035215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.83906117
PAW double counting = 17312.28273460 -17167.76747455
entropy T*S EENTRO = 0.03431820
eigenvalues EBANDS = -2332.49455928
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.88076010 eV
energy without entropy = -383.91507829 energy(sigma->0) = -383.89219950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5614284E+00 (-0.7848594E-01)
number of electron 184.0000000 magnetization
augmentation part 6.1819356 magnetization
Broyden mixing:
rms(total) = 0.12151E+00 rms(broyden)= 0.12124E+00
rms(prec ) = 0.14099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3126
2.3218 1.0636 1.0636 0.8015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16511.20380632
-Hartree energ DENC = -22748.67317065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.09932003
PAW double counting = 19011.66140602 -18867.46411785
entropy T*S EENTRO = 0.04239096
eigenvalues EBANDS = -2251.43067212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31933170 eV
energy without entropy = -383.36172266 energy(sigma->0) = -383.33346202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.4124816E-01 (-0.4557378E-01)
number of electron 184.0000001 magnetization
augmentation part 6.1726578 magnetization
Broyden mixing:
rms(total) = 0.81273E-01 rms(broyden)= 0.81004E-01
rms(prec ) = 0.98078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2656
2.2515 1.4545 1.0411 1.0411 0.5400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16511.20380632
-Hartree energ DENC = -22763.57407397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.48101942
PAW double counting = 19060.69128447 -18916.46349196
entropy T*S EENTRO = 0.03629993
eigenvalues EBANDS = -2236.89463334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.27808353 eV
energy without entropy = -383.31438347 energy(sigma->0) = -383.29018351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.3305176E-01 (-0.2468151E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1716091 magnetization
Broyden mixing:
rms(total) = 0.61602E-01 rms(broyden)= 0.61554E-01
rms(prec ) = 0.77441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2231
2.2444 1.4572 1.0751 1.0751 0.8188 0.6679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16511.20380632
-Hartree energ DENC = -22778.96334280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73204477
PAW double counting = 19044.03616776 -18899.74347205
entropy T*S EENTRO = 0.03875510
eigenvalues EBANDS = -2221.79069646
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24503177 eV
energy without entropy = -383.28378687 energy(sigma->0) = -383.25795014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.1458380E-01 (-0.9984144E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1702890 magnetization
Broyden mixing:
rms(total) = 0.46593E-01 rms(broyden)= 0.46525E-01
rms(prec ) = 0.60352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2554
2.2503 2.2503 1.1291 1.1291 0.9214 0.6039 0.5035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16511.20380632
-Hartree energ DENC = -22789.92524763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.93217733
PAW double counting = 19043.95410621 -18899.63593423
entropy T*S EENTRO = 0.03841596
eigenvalues EBANDS = -2211.03947753
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23044798 eV
energy without entropy = -383.26886394 energy(sigma->0) = -383.24325330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1412658E-01 (-0.3798314E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1691380 magnetization
Broyden mixing:
rms(total) = 0.59011E-01 rms(broyden)= 0.58883E-01
rms(prec ) = 0.68229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2712
2.5520 2.5520 1.1245 1.1245 0.9945 0.6623 0.6623 0.4973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16511.20380632
-Hartree energ DENC = -22808.59330548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23604803
PAW double counting = 19024.32432662 -18879.95487517
entropy T*S EENTRO = 0.03784669
eigenvalues EBANDS = -2192.71187400
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21632139 eV
energy without entropy = -383.25416809 energy(sigma->0) = -383.22893696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.6349341E-02 (-0.7080329E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1680395 magnetization
Broyden mixing:
rms(total) = 0.40123E-01 rms(broyden)= 0.39838E-01
rms(prec ) = 0.47630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2342
2.6633 2.6633 1.0667 1.0667 0.8906 0.8906 0.7284 0.7284 0.4099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16511.20380632
-Hartree energ DENC = -22819.39756014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39367668
PAW double counting = 19016.55981579 -18872.16715563
entropy T*S EENTRO = 0.04241121
eigenvalues EBANDS = -2182.08667188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.20997205 eV
energy without entropy = -383.25238326 energy(sigma->0) = -383.22410912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1005917E-02 (-0.1875381E-02)
number of electron 184.0000000 magnetization
augmentation part 6.1651305 magnetization
Broyden mixing:
rms(total) = 0.15583E-01 rms(broyden)= 0.15466E-01
rms(prec ) = 0.23071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2598
3.2841 2.5325 1.1433 1.1433 0.9957 0.8509 0.8509 0.6909 0.6909 0.4154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16511.20380632
-Hartree energ DENC = -22826.88723665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.49433829
PAW double counting = 19008.82863807 -18864.42954862
entropy T*S EENTRO = 0.03993924
eigenvalues EBANDS = -2174.70262021
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21097797 eV
energy without entropy = -383.25091721 energy(sigma->0) = -383.22429105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7811815E-02 (-0.4733111E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1655001 magnetization
Broyden mixing:
rms(total) = 0.14521E-01 rms(broyden)= 0.14508E-01
rms(prec ) = 0.19153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3005
3.5311 2.4764 1.6609 1.1473 1.1473 0.9919 0.7492 0.7492 0.7150 0.7150
0.4226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16511.20380632
-Hartree energ DENC = -22836.94061335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59120566
PAW double counting = 18987.94296570 -18843.53037248
entropy T*S EENTRO = 0.04032388
eigenvalues EBANDS = -2164.76781111
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21878978 eV
energy without entropy = -383.25911366 energy(sigma->0) = -383.23223108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1061924E-01 (-0.6444019E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1640155 magnetization
Broyden mixing:
rms(total) = 0.15832E-01 rms(broyden)= 0.15784E-01
rms(prec ) = 0.18848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3672
4.1423 2.4548 1.6835 1.6835 1.0991 1.0991 1.0511 0.7259 0.7259 0.6588
0.6588 0.4238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16511.20380632
-Hartree energ DENC = -22843.35704306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64231211
PAW double counting = 18984.70905605 -18840.29762632
entropy T*S EENTRO = 0.04160830
eigenvalues EBANDS = -2158.41322801
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22940903 eV
energy without entropy = -383.27101732 energy(sigma->0) = -383.24327846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1009597E-01 (-0.6690980E-03)
number of electron 184.0000000 magnetization
augmentation part 6.1644933 magnetization
Broyden mixing:
rms(total) = 0.96639E-02 rms(broyden)= 0.95935E-02
rms(prec ) = 0.11673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4513
5.2800 2.5445 2.4168 1.2233 1.1565 1.1565 0.9735 0.9735 0.7083 0.7083
0.6504 0.6504 0.4248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16511.20380632
-Hartree energ DENC = -22848.65483863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65581133
PAW double counting = 18978.79532254 -18834.37809158
entropy T*S EENTRO = 0.04237634
eigenvalues EBANDS = -2153.14559689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.23950499 eV
energy without entropy = -383.28188133 energy(sigma->0) = -383.25363044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.7554181E-02 (-0.1372795E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1645296 magnetization
Broyden mixing:
rms(total) = 0.78869E-02 rms(broyden)= 0.78547E-02
rms(prec ) = 0.89326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4328
5.4247 2.6173 2.5190 1.1883 1.1883 1.2033 1.0554 1.0554 0.7093 0.7093
0.6812 0.6812 0.4265 0.6004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16511.20380632
-Hartree energ DENC = -22852.37400953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66661819
PAW double counting = 18975.58979230 -18831.17214979
entropy T*S EENTRO = 0.04411410
eigenvalues EBANDS = -2149.44693635
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24705917 eV
energy without entropy = -383.29117327 energy(sigma->0) = -383.26176387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.4404610E-02 (-0.7705632E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1641767 magnetization
Broyden mixing:
rms(total) = 0.51461E-02 rms(broyden)= 0.51430E-02
rms(prec ) = 0.60041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4149
5.6182 2.6770 2.5246 1.2925 1.2925 1.2523 1.0563 1.0563 0.7151 0.7151
0.7192 0.7192 0.4254 0.5802 0.5802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16511.20380632
-Hartree energ DENC = -22853.27452105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66644171
PAW double counting = 18979.47030334 -18835.05417904
entropy T*S EENTRO = 0.04462492
eigenvalues EBANDS = -2148.54964558
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25146378 eV
energy without entropy = -383.29608871 energy(sigma->0) = -383.26633876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.4052519E-02 (-0.4202929E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1643218 magnetization
Broyden mixing:
rms(total) = 0.32485E-02 rms(broyden)= 0.32292E-02
rms(prec ) = 0.41020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5180
6.7233 3.1075 2.4564 1.9319 1.3753 1.0010 1.0010 1.0294 1.0294 0.7121
0.7121 0.7604 0.7604 0.6308 0.6308 0.4260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16511.20380632
-Hartree energ DENC = -22854.05503653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.66147924
PAW double counting = 18983.26584051 -18838.84900204
entropy T*S EENTRO = 0.04531680
eigenvalues EBANDS = -2147.76962621
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25551630 eV
energy without entropy = -383.30083311 energy(sigma->0) = -383.27062191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3849006E-02 (-0.3015135E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1642237 magnetization
Broyden mixing:
rms(total) = 0.28683E-02 rms(broyden)= 0.28627E-02
rms(prec ) = 0.35792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4339
6.7320 3.1125 2.4541 1.8908 1.3928 0.9998 0.9998 1.0256 1.0256 0.7119
0.7119 0.7616 0.7616 0.6312 0.6312 0.4260 0.1086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16511.20380632
-Hartree energ DENC = -22855.13189443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65840746
PAW double counting = 18985.78770687 -18841.37028643
entropy T*S EENTRO = 0.04663616
eigenvalues EBANDS = -2146.69544685
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25936531 eV
energy without entropy = -383.30600147 energy(sigma->0) = -383.27491070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6915224E-04 (-0.1317975E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1640888 magnetization
Broyden mixing:
rms(total) = 0.29497E-02 rms(broyden)= 0.29490E-02
rms(prec ) = 0.36260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3692
6.7585 3.1188 2.4422 1.9089 1.3145 1.0113 1.0113 1.0377 1.0377 0.7127
0.7127 0.7772 0.7772 0.6304 0.6304 0.4259 0.1687 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16511.20380632
-Hartree energ DENC = -22855.14862243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65836977
PAW double counting = 18985.75163177 -18841.33421698
entropy T*S EENTRO = 0.04669937
eigenvalues EBANDS = -2146.67880787
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25943446 eV
energy without entropy = -383.30613383 energy(sigma->0) = -383.27500092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6658366E-04 (-0.2886858E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1640948 magnetization
Broyden mixing:
rms(total) = 0.27639E-02 rms(broyden)= 0.27638E-02
rms(prec ) = 0.34611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4226
6.8315 3.0265 2.4653 1.9443 1.3959 1.3959 1.1864 0.9931 0.9931 1.0490
1.0490 0.7119 0.7119 0.6812 0.6812 0.6129 0.6129 0.4260 0.2611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16511.20380632
-Hartree energ DENC = -22855.17734210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65819691
PAW double counting = 18985.48315184 -18841.06560470
entropy T*S EENTRO = 0.04675578
eigenvalues EBANDS = -2146.65017069
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.25950105 eV
energy without entropy = -383.30625683 energy(sigma->0) = -383.27508631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.1573680E-02 (-0.1901257E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1642922 magnetization
Broyden mixing:
rms(total) = 0.48301E-02 rms(broyden)= 0.48238E-02
rms(prec ) = 0.54005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3694
6.8286 3.0224 2.4747 1.9145 1.5076 1.5076 1.2074 1.0004 1.0004 1.0429
1.0429 0.7122 0.7122 0.6876 0.6876 0.6158 0.6158 0.4260 0.2482 0.1324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16511.20380632
-Hartree energ DENC = -22855.57590943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65534851
PAW double counting = 18983.18382395 -18838.76437740
entropy T*S EENTRO = 0.04798603
eigenvalues EBANDS = -2146.25345830
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26107473 eV
energy without entropy = -383.30906076 energy(sigma->0) = -383.27707007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3253468E-03 (-0.7497623E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1643568 magnetization
Broyden mixing:
rms(total) = 0.55431E-02 rms(broyden)= 0.55423E-02
rms(prec ) = 0.61001E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3143
6.8258 3.0257 2.4766 1.9239 1.4976 1.4976 1.2093 1.0409 1.0409 0.9950
0.9950 0.7121 0.7121 0.6841 0.6841 0.6145 0.6145 0.4260 0.2631 0.1802
0.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16511.20380632
-Hartree energ DENC = -22855.66368286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65472188
PAW double counting = 18982.94252517 -18838.52284241
entropy T*S EENTRO = 0.04836631
eigenvalues EBANDS = -2146.16600007
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26140007 eV
energy without entropy = -383.30976638 energy(sigma->0) = -383.27752218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 244
total energy-change (2. order) :-0.4834645E-05 (-0.9382219E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1643568 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16511.20380632
-Hartree energ DENC = -22855.66642381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.65488142
PAW double counting = 18983.00060417 -18838.58101950
entropy T*S EENTRO = 0.04837353
eigenvalues EBANDS = -2146.16333263
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26140491 eV
energy without entropy = -383.30977844 energy(sigma->0) = -383.27752942
--------------------------------------------------------------------------------------------------------
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 -57.0903 2 -57.1727 3 -57.0768 4 -58.0014 5 -57.9166
6 -58.3731 7 -92.8064 8 -92.8616 9 -93.0930 10 -92.9395
11 -92.9087 12 -93.5910 13 -93.9846 14 -93.4226 15 -93.0102
16 -93.1743 17 -79.1170 18 -79.6343 19 -79.8476 20 -79.5363
21 -80.0141 22 -80.1818 23 -81.0219 24 -80.6208 25 -72.0897
26 -72.3055 27 -72.4644 28 -72.1855 29 -72.7053 30 -72.3267
31 -41.2176 32 -41.1179 33 -43.2158 34 -40.9957 35 -40.9604
36 -41.0087 37 -40.9231 38 -41.0007 39 -40.9900 40 -44.1940
41 -43.8714 42 -39.8728 43 -39.7804 44 -39.9609 45 -39.9563
46 -39.8749 47 -39.9334 48 -43.0022 49 -43.0308 50 -43.1397
51 -43.1628 52 -42.1816 53 -42.0942 54 -43.9646 55 -41.7404
56 -41.6566 57 -41.7657 58 -42.1853 59 -42.1551 60 -42.1381
61 -45.3040 62 -45.0361 63 -40.1505 64 -40.1404 65 -40.0878
66 -40.0505 67 -40.0982 68 -40.1075 69 -43.4482 70 -43.4053
71 -43.0463 72 -43.0638
E-fermi : -5.3081 XC(G=0): -1.0814 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5296 2.00000
2 -24.9219 2.00000
3 -24.6200 2.00000
4 -24.3494 2.00000
5 -24.0688 2.00000
6 -23.9029 2.00000
7 -23.7752 2.00000
8 -23.3635 2.00000
9 -20.8668 2.00000
10 -20.6256 2.00000
11 -20.4961 2.00000
12 -20.4476 2.00000
13 -19.8209 2.00000
14 -19.6375 2.00000
15 -17.6822 2.00000
16 -17.1902 2.00000
17 -16.7930 2.00000
18 -16.6851 2.00000
19 -16.1849 2.00000
20 -15.8685 2.00000
21 -14.2704 2.00000
22 -13.8461 2.00000
23 -13.4511 2.00000
24 -13.1276 2.00000
25 -13.0116 2.00000
26 -12.8729 2.00000
27 -12.7591 2.00000
28 -12.6506 2.00000
29 -12.1957 2.00000
30 -12.1814 2.00000
31 -11.8462 2.00000
32 -11.7045 2.00000
33 -11.5743 2.00000
34 -11.4811 2.00000
35 -11.4319 2.00000
36 -11.4172 2.00000
37 -10.9524 2.00000
38 -10.6434 2.00000
39 -10.4792 2.00000
40 -10.4137 2.00000
41 -10.2555 2.00000
42 -10.1401 2.00000
43 -9.9144 2.00000
44 -9.8207 2.00000
45 -9.7503 2.00000
46 -9.7078 2.00000
47 -9.6492 2.00000
48 -9.5892 2.00000
49 -9.5172 2.00000
50 -9.4832 2.00000
51 -9.2838 2.00000
52 -9.2401 2.00000
53 -9.1726 2.00000
54 -9.0562 2.00000
55 -8.9504 2.00000
56 -8.8832 2.00000
57 -8.8384 2.00000
58 -8.7879 2.00000
59 -8.5897 2.00000
60 -8.5408 2.00000
61 -8.4947 2.00000
62 -8.4759 2.00000
63 -8.4581 2.00000
64 -8.3470 2.00000
65 -8.2701 2.00000
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89 -5.6473 2.03745
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91 -5.4956 2.03467
92 -5.4353 1.87103
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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
10.150 13.496 0.001 -0.003 -0.002 -0.002 0.009 0.005
13.496 17.944 0.001 -0.004 -0.002 -0.002 0.012 0.007
0.001 0.001 -4.290 -0.002 0.001 8.396 0.004 -0.002
-0.003 -0.004 -0.002 -4.286 -0.002 0.004 8.387 0.004
-0.002 -0.002 0.001 -0.002 -4.284 -0.002 0.004 8.384
-0.002 -0.002 8.396 0.004 -0.002 -18.562 -0.008 0.005
0.009 0.012 0.004 8.387 0.004 -0.008 -18.546 -0.007
0.005 0.007 -0.002 0.004 8.384 0.005 -0.007 -18.539
total augmentation occupancy for first ion, spin component: 1
7.274 -3.084 0.051 -0.171 -0.106 0.007 -0.026 -0.017
-3.084 1.334 -0.038 0.137 0.085 -0.004 0.015 0.009
0.051 -0.038 1.590 -0.003 0.001 0.139 0.005 -0.003
-0.171 0.137 -0.003 1.598 -0.011 0.005 0.129 0.003
-0.106 0.085 0.001 -0.011 1.607 -0.003 0.003 0.126
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-0.017 0.009 -0.003 0.003 0.126 -0.000 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 4550.75674 5916.32591 6044.10879 1548.13023 988.25648 -2202.14963
Hartree 6292.30626 7981.67451 8583.29134 1290.35115 817.03425 -2019.80519
E(xc) -723.33738 -724.10138 -725.39620 0.73428 0.39339 -0.19732
Local -12777.81513-15875.19645-16662.84233 -2814.17608 -1777.79969 4226.62874
n-local -66.30342 -62.12688 -66.56271 0.52740 0.48527 0.41639
augment 8.30950 9.70839 13.54080 -1.28021 -1.11919 -0.12915
Kinetic 2696.26892 2730.34499 2789.44932 -22.08401 -27.27520 -4.88324
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0517488 -10.6081672 -11.6482510 2.2027567 -0.0246958 -0.1193991
in kB -1.2553502 -1.8884628 -2.0736182 0.3921341 -0.0043963 -0.0212554
external PRESSURE = -1.7391437 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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-----------------------------------------------------------------------------------------------
-.102E+03 -.566E+02 0.645E+01 0.341E-12 -.213E-12 -.220E-12 0.102E+03 0.569E+02 -.637E+01 -.700E-01 -.328E+00 -.107E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08917 11.51517 6.17610 -0.147979 0.048793 0.020036
10.95541 9.27709 8.35602 0.008230 0.026791 0.011689
13.80213 10.07058 5.89295 0.265472 -0.164986 0.055311
18.65873 12.34398 5.26714 0.144343 0.010059 -0.032201
17.67937 10.44838 7.55727 0.029774 0.000219 -0.018440
19.01178 14.44986 7.57583 -0.008814 -0.007290 -0.006445
10.39273 10.98310 7.83433 -0.084034 -0.056701 -0.040326
12.93721 11.71187 6.10911 -0.182525 -0.044933 0.057081
7.22979 11.03878 8.34831 -0.048397 0.002693 0.014474
5.96310 9.30893 10.47443 0.013698 -0.009996 -0.012909
6.65360 8.12102 7.73564 -0.006669 0.010072 -0.018493
17.40046 11.09207 5.83153 -0.133716 0.092958 -0.011947
18.47051 14.10754 5.81793 0.134607 0.055393 0.011373
17.17514 8.59097 3.73128 -0.052529 -0.024998 -0.020826
16.24210 5.90538 4.72975 -0.106127 -0.097901 -0.100676
19.18885 6.52310 4.75288 -0.128720 -0.026936 0.050228
10.78305 12.11549 8.97578 0.031030 0.029588 0.028627
8.73697 10.94695 7.73088 0.136869 0.009712 -0.020504
13.31795 12.43501 7.58667 0.048398 -0.048403 0.017666
13.30203 12.77097 4.87429 0.069731 -0.035387 -0.037884
15.95380 11.89638 5.75013 -0.162030 0.590158 -0.004444
17.36864 9.80397 4.82159 0.050870 0.105721 0.060400
16.82271 14.41098 5.64531 0.044295 0.052737 -0.000028
19.30194 15.09528 4.76989 -0.021311 0.008352 0.009300
6.63652 9.47411 8.86216 0.007390 0.030985 -0.001348
6.47071 8.54825 6.07985 0.011055 -0.006742 0.006272
4.44919 10.08928 10.77573 0.013438 -0.003423 0.004103
17.54832 7.02928 4.37516 0.139747 0.060742 0.020187
20.41890 7.44636 3.98752 0.031142 0.027991 -0.036529
15.52404 5.04148 3.42397 0.024627 0.016669 0.029381
10.78874 10.79996 5.39141 0.010846 0.002155 0.012003
10.61925 12.48240 5.92008 0.021166 -0.032506 0.016050
11.67888 12.48395 8.83014 -0.023004 -0.006384 -0.000456
10.69614 8.50555 7.61596 -0.002063 -0.010178 -0.002477
10.48457 9.00074 9.31203 0.000251 -0.003702 -0.008295
12.04628 9.25278 8.50456 -0.034544 -0.006460 0.003071
14.87988 10.25726 5.84700 -0.316169 -0.151088 0.038535
13.55175 9.60724 4.92705 -0.258964 -0.158033 0.118288
13.64549 9.37036 6.72946 -0.283504 -0.029666 -0.197087
14.24452 12.70930 7.69197 -0.039164 -0.088205 0.007465
14.25297 12.78697 4.66030 -0.180901 -0.132901 -0.113430
7.17534 11.92087 9.55322 -0.002855 0.008560 0.010203
6.36056 11.59947 7.27513 -0.015585 0.003744 -0.000174
5.76201 7.84767 10.68783 0.003037 -0.003684 0.004678
6.90909 9.89312 11.46379 0.011167 0.008328 0.005730
7.95146 7.39073 7.82320 0.009249 -0.004880 0.000853
5.52570 7.22863 8.13443 -0.007676 0.003266 -0.001846
7.28120 8.83832 5.53839 -0.004681 0.002740 0.000769
5.63035 9.01354 5.74638 -0.004996 0.013005 -0.002947
4.42672 11.08137 11.00099 -0.000909 0.011927 0.001428
3.60854 9.81446 10.27245 -0.011199 -0.005004 -0.007695
19.65172 11.97557 5.54860 0.318003 0.051421 -0.037463
18.61565 12.35410 4.16405 0.057670 0.000656 -0.028255
15.99019 12.88588 5.68286 0.474410 -0.249095 0.060793
18.63958 9.91734 7.59832 0.080381 -0.073847 0.096866
16.89101 9.74058 7.85700 0.011064 0.031224 -0.054655
17.70288 11.26089 8.29858 0.013375 0.007782 0.005502
18.85436 15.50514 7.84822 -0.003109 0.007479 0.003836
20.07946 14.22149 7.71587 0.000699 -0.001863 -0.000790
18.44298 13.83852 8.29217 -0.003785 -0.002112 0.008109
16.50803 15.32623 5.60064 -0.014808 0.073511 -0.010408
19.83778 15.81037 5.14549 -0.005475 0.006733 -0.005088
15.74447 8.55337 3.29942 0.032559 0.010056 0.014330
18.05152 8.91354 2.56942 0.007523 0.001562 -0.004424
16.84029 4.88932 5.64568 0.006492 0.004162 0.015041
15.13693 6.66483 5.37749 0.001353 0.009827 0.007171
19.46574 6.64470 6.21724 0.003388 0.005113 -0.019944
19.30101 5.09401 4.33283 0.013015 0.008407 -0.005406
20.81616 8.26249 4.44218 0.013996 0.010193 0.005568
20.50779 7.50595 2.97711 0.000408 0.004634 -0.010143
14.85845 5.50644 2.80985 0.015794 -0.011286 0.018863
16.04738 4.33164 2.91505 -0.014323 0.032470 0.022705
-----------------------------------------------------------------------------------
total drift: 0.018101 -0.025930 -0.027368
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.2614049073 eV
energy without entropy= -383.3097784398 energy(sigma->0) = -383.27752942
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.497 0.013 2.181
2 0.672 1.505 0.017 2.195
3 0.674 1.511 0.017 2.202
4 0.673 1.504 0.013 2.190
5 0.672 1.508 0.017 2.197
6 0.671 1.505 0.017 2.193
7 0.667 0.957 0.331 1.954
8 0.673 0.958 0.312 1.944
9 0.673 0.967 0.276 1.916
10 0.679 0.982 0.235 1.896
11 0.680 0.981 0.236 1.897
12 0.665 0.967 0.344 1.977
13 0.672 0.958 0.316 1.946
14 0.671 0.964 0.277 1.913
15 0.678 0.982 0.237 1.897
16 0.679 0.979 0.239 1.896
17 1.244 2.950 0.011 4.205
18 1.233 2.979 0.004 4.217
19 1.244 2.944 0.010 4.198
20 1.248 2.938 0.011 4.196
21 1.243 2.964 0.009 4.217
22 1.230 2.989 0.004 4.222
23 1.240 2.959 0.010 4.209
24 1.245 2.945 0.010 4.200
25 0.976 2.184 0.006 3.166
26 0.961 2.240 0.014 3.215
27 0.965 2.229 0.014 3.207
28 0.974 2.197 0.006 3.177
29 0.960 2.244 0.014 3.218
30 0.962 2.236 0.014 3.212
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
36 0.162 0.002 0.000 0.164
37 0.163 0.002 0.000 0.165
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.155 0.006 0.000 0.161
41 0.154 0.006 0.000 0.160
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.161 0.002 0.000 0.163
53 0.158 0.002 0.000 0.160
54 0.144 0.006 0.000 0.150
55 0.162 0.002 0.000 0.164
56 0.160 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.09 55.83 3.04 91.96
total amount of memory used by VASP MPI-rank0 1508465. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7987. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 290.001
User time (sec): 286.123
System time (sec): 3.879
Elapsed time (sec): 290.125
Maximum memory used (kb): 2878176.
Average memory used (kb): N/A
Minor page faults: 218924
Major page faults: 0
Voluntary context switches: 3287