iterations/neb0_image01_iter68_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 12:45:51
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 0.203 0.529 0.305- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.254 0.399 0.257- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.88
4 0.658 0.637 0.507- 52 1.10 53 1.11 13 1.86 12 1.89
5 0.561 0.579 0.509- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.506- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.256 0.492 0.263- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.88
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 44 1.50 45 1.50 27 1.73 25 1.75
11 0.362 0.424 0.464- 47 1.48 46 1.49 26 1.72 25 1.76
12 0.618 0.573 0.460- 22 1.65 21 1.65 5 1.87 4 1.89
13 0.655 0.724 0.462- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.649 0.420 0.456- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.584 0.319 0.385- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.578 0.364 0.580- 68 1.49 67 1.49 29 1.73 28 1.75
17 0.269 0.524 0.165- 33 0.98 7 1.65
18 0.297 0.512 0.334- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.121 0.599 0.253- 41 0.96 8 1.67
21 0.616 0.581 0.350- 54 0.98 12 1.65
22 0.638 0.498 0.484- 14 1.65 12 1.65
23 0.652 0.712 0.351- 61 0.97 13 1.67
24 0.703 0.766 0.478- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.75 9 1.75 11 1.76
26 0.333 0.462 0.549- 49 1.01 48 1.02 11 1.72
27 0.460 0.556 0.347- 50 1.01 51 1.03 10 1.73
28 0.603 0.368 0.474- 14 1.73 16 1.75 15 1.76
29 0.614 0.384 0.667- 69 1.01 70 1.01 16 1.73
30 0.618 0.256 0.348- 72 1.02 71 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.211 0.580 0.329- 1 1.11
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.376 0.323- 2 1.10
35 0.286 0.379 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.465 0.157- 3 1.10
38 0.108 0.441 0.269- 3 1.10
39 0.146 0.418 0.183- 3 1.10
40 0.162 0.587 0.087- 19 0.97
41 0.092 0.586 0.278- 20 0.96
42 0.365 0.562 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.50
46 0.331 0.375 0.424- 11 1.49
47 0.402 0.390 0.503- 11 1.48
48 0.301 0.478 0.538- 26 1.02
49 0.349 0.492 0.593- 26 1.01
50 0.482 0.571 0.301- 27 1.01
51 0.465 0.579 0.407- 27 1.03
52 0.654 0.639 0.580- 4 1.10
53 0.692 0.618 0.494- 4 1.11
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.581- 5 1.10
56 0.539 0.542 0.477- 5 1.10
57 0.546 0.629 0.497- 5 1.10
58 0.607 0.825 0.477- 6 1.10
59 0.610 0.780 0.579- 6 1.10
60 0.576 0.750 0.492- 6 1.10
61 0.660 0.750 0.313- 23 0.97
62 0.703 0.800 0.523- 24 0.97
63 0.660 0.415 0.359- 14 1.49
64 0.688 0.400 0.511- 14 1.49
65 0.542 0.288 0.418- 15 1.49
66 0.575 0.362 0.306- 15 1.49
67 0.541 0.413 0.587- 16 1.49
68 0.562 0.295 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.01
70 0.641 0.355 0.680- 29 1.01
71 0.643 0.267 0.303- 30 1.02
72 0.628 0.218 0.388- 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)
0.202788190 0.529141330 0.305296220
0.254323600 0.398502960 0.256920310
0.124111210 0.458037230 0.206949210
0.657732420 0.637214430 0.507105800
0.561075720 0.578851540 0.508664650
0.607677040 0.774087810 0.506423450
0.256437300 0.491664270 0.263415000
0.155977580 0.537601570 0.224695930
0.348015730 0.541460770 0.339752590
0.437245500 0.476796620 0.340917480
0.362329260 0.424054750 0.464498110
0.618243850 0.573001340 0.459724260
0.655366270 0.723731390 0.461791680
0.648608880 0.420373670 0.455973450
0.583536760 0.319181270 0.385266360
0.578417660 0.364261730 0.579672820
0.268926510 0.524307460 0.165189530
0.296575750 0.512028310 0.334008270
0.180112930 0.563443520 0.130017400
0.120505080 0.598621320 0.252508660
0.615884680 0.581037320 0.350038560
0.638245460 0.498305020 0.484268300
0.651724900 0.712419740 0.351453940
0.702714760 0.765590190 0.477676800
0.382804810 0.478538800 0.381955830
0.333055710 0.461805510 0.549485340
0.459614660 0.556429380 0.346926340
0.603217290 0.368413640 0.474074910
0.613619460 0.383540780 0.667330480
0.618251880 0.256340040 0.347637710
0.191017480 0.500826460 0.363944310
0.210579520 0.580152010 0.329012630
0.243502180 0.545102210 0.134911060
0.249093970 0.375691430 0.322750530
0.286001330 0.379395320 0.230240640
0.227542880 0.381641390 0.212237610
0.097612680 0.464504680 0.156798720
0.108480820 0.440533210 0.269223270
0.146389530 0.417972450 0.183420820
0.161634030 0.586780340 0.087234180
0.092271810 0.586011590 0.277822750
0.364645220 0.561642180 0.250058220
0.346523140 0.600186270 0.401041070
0.461079760 0.423975680 0.393225370
0.439204800 0.459610020 0.243814910
0.331039350 0.375223580 0.423631830
0.401749370 0.390036670 0.503421890
0.301316850 0.477938290 0.538210790
0.348738600 0.492499500 0.593287440
0.482205580 0.571307480 0.300868840
0.465349600 0.578738500 0.407423990
0.653847860 0.638771360 0.580233710
0.691781500 0.618432610 0.494321530
0.628355300 0.623208820 0.327869640
0.561064190 0.569244750 0.580907800
0.539146500 0.541657200 0.476965680
0.546494600 0.628658570 0.497284800
0.606836870 0.824604710 0.477143720
0.609980760 0.779503810 0.579445970
0.575537260 0.749890840 0.491625990
0.659540200 0.749932270 0.313422020
0.703091010 0.800231370 0.523152450
0.660193090 0.415464550 0.359376340
0.687680410 0.399812370 0.510883590
0.541704420 0.287526900 0.418122920
0.575417820 0.362211950 0.305516100
0.540926260 0.413035960 0.586612760
0.561782860 0.294563950 0.591708320
0.620029170 0.432023860 0.681652820
0.640628610 0.354619160 0.680492460
0.642868740 0.267237110 0.302663090
0.627651100 0.218117990 0.388186250
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)
0.20278819 0.52914133 0.30529622
0.25432360 0.39850296 0.25692031
0.12411121 0.45803723 0.20694921
0.65773242 0.63721443 0.50710580
0.56107572 0.57885154 0.50866465
0.60767704 0.77408781 0.50642345
0.25643730 0.49166427 0.26341500
0.15597758 0.53760157 0.22469593
0.34801573 0.54146077 0.33975259
0.43724550 0.47679662 0.34091748
0.36232926 0.42405475 0.46449811
0.61824385 0.57300134 0.45972426
0.65536627 0.72373139 0.46179168
0.64860888 0.42037367 0.45597345
0.58353676 0.31918127 0.38526636
0.57841766 0.36426173 0.57967282
0.26892651 0.52430746 0.16518953
0.29657575 0.51202831 0.33400827
0.18011293 0.56344352 0.13001740
0.12050508 0.59862132 0.25250866
0.61588468 0.58103732 0.35003856
0.63824546 0.49830502 0.48426830
0.65172490 0.71241974 0.35145394
0.70271476 0.76559019 0.47767680
0.38280481 0.47853880 0.38195583
0.33305571 0.46180551 0.54948534
0.45961466 0.55642938 0.34692634
0.60321729 0.36841364 0.47407491
0.61361946 0.38354078 0.66733048
0.61825188 0.25634004 0.34763771
0.19101748 0.50082646 0.36394431
0.21057952 0.58015201 0.32901263
0.24350218 0.54510221 0.13491106
0.24909397 0.37569143 0.32275053
0.28600133 0.37939532 0.23024064
0.22754288 0.38164139 0.21223761
0.09761268 0.46450468 0.15679872
0.10848082 0.44053321 0.26922327
0.14638953 0.41797245 0.18342082
0.16163403 0.58678034 0.08723418
0.09227181 0.58601159 0.27782275
0.36464522 0.56164218 0.25005822
0.34652314 0.60018627 0.40104107
0.46107976 0.42397568 0.39322537
0.43920480 0.45961002 0.24381491
0.33103935 0.37522358 0.42363183
0.40174937 0.39003667 0.50342189
0.30131685 0.47793829 0.53821079
0.34873860 0.49249950 0.59328744
0.48220558 0.57130748 0.30086884
0.46534960 0.57873850 0.40742399
0.65384786 0.63877136 0.58023371
0.69178150 0.61843261 0.49432153
0.62835530 0.62320882 0.32786964
0.56106419 0.56924475 0.58090780
0.53914650 0.54165720 0.47696568
0.54649460 0.62865857 0.49728480
0.60683687 0.82460471 0.47714372
0.60998076 0.77950381 0.57944597
0.57553726 0.74989084 0.49162599
0.65954020 0.74993227 0.31342202
0.70309101 0.80023137 0.52315245
0.66019309 0.41546455 0.35937634
0.68768041 0.39981237 0.51088359
0.54170442 0.28752690 0.41812292
0.57541782 0.36221195 0.30551610
0.54092626 0.41303596 0.58661276
0.56178286 0.29456395 0.59170832
0.62002917 0.43202386 0.68165282
0.64062861 0.35461916 0.68049246
0.64286874 0.26723711 0.30266309
0.62765110 0.21811799 0.38818625
position of ions in cartesian coordinates (Angst):
6.08364570 10.58282660 4.57944330
7.62970800 7.97005920 3.85380465
3.72333630 9.16074460 3.10423815
19.73197260 12.74428860 7.60658700
16.83227160 11.57703080 7.62996975
18.23031120 15.48175620 7.59635175
7.69311900 9.83328540 3.95122500
4.67932740 10.75203140 3.37043895
10.44047190 10.82921540 5.09628885
13.11736500 9.53593240 5.11376220
10.86987780 8.48109500 6.96747165
18.54731550 11.46002680 6.89586390
19.66098810 14.47462780 6.92687520
19.45826640 8.40747340 6.83960175
17.50610280 6.38362540 5.77899540
17.35252980 7.28523460 8.69509230
8.06779530 10.48614920 2.47784295
8.89727250 10.24056620 5.01012405
5.40338790 11.26887040 1.95026100
3.61515240 11.97242640 3.78762990
18.47654040 11.62074640 5.25057840
19.14736380 9.96610040 7.26402450
19.55174700 14.24839480 5.27180910
21.08144280 15.31180380 7.16515200
11.48414430 9.57077600 5.72933745
9.99167130 9.23611020 8.24228010
13.78843980 11.12858760 5.20389510
18.09651870 7.36827280 7.11112365
18.40858380 7.67081560 10.00995720
18.54755640 5.12680080 5.21456565
5.73052440 10.01652920 5.45916465
6.31738560 11.60304020 4.93518945
7.30506540 10.90204420 2.02366590
7.47281910 7.51382860 4.84125795
8.58003990 7.58790640 3.45360960
6.82628640 7.63282780 3.18356415
2.92838040 9.29009360 2.35198080
3.25442460 8.81066420 4.03834905
4.39168590 8.35944900 2.75131230
4.84902090 11.73560680 1.30851270
2.76815430 11.72023180 4.16734125
10.93935660 11.23284360 3.75087330
10.39569420 12.00372540 6.01561605
13.83239280 8.47951360 5.89838055
13.17614400 9.19220040 3.65722365
9.93118050 7.50447160 6.35447745
12.05248110 7.80073340 7.55132835
9.03950550 9.55876580 8.07316185
10.46215800 9.84999000 8.89931160
14.46616740 11.42614960 4.51303260
13.96048800 11.57477000 6.11135985
19.61543580 12.77542720 8.70350565
20.75344500 12.36865220 7.41482295
18.85065900 12.46417640 4.91804460
16.83192570 11.38489500 8.71361700
16.17439500 10.83314400 7.15448520
16.39483800 12.57317140 7.45927200
18.20510610 16.49209420 7.15715580
18.29942280 15.59007620 8.69168955
17.26611780 14.99781680 7.37438985
19.78620600 14.99864540 4.70133030
21.09273030 16.00462740 7.84728675
19.80579270 8.30929100 5.39064510
20.63041230 7.99624740 7.66325385
16.25113260 5.75053800 6.27184380
17.26253460 7.24423900 4.58274150
16.22778780 8.26071920 8.79919140
16.85348580 5.89127900 8.87562480
18.60087510 8.64047720 10.22479230
19.21885830 7.09238320 10.20738690
19.28606220 5.34474220 4.53994635
18.82953300 4.36235980 5.82279375
--------------------------------------------------------------------------------------------------------
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 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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 2381
Maximum index for augmentation-charges 1421 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1446992E+04 (-0.4418953E+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 = 13789.77140889
-Hartree energ DENC = -19309.04847388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68038723
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02311657
eigenvalues EBANDS = -1103.28457657
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1446.99181442 eV
energy without entropy = 1446.96869785 energy(sigma->0) = 1446.98410890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1222915E+04 (-0.1145901E+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 = 13789.77140889
-Hartree energ DENC = -19309.04847388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68038723
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03470827
eigenvalues EBANDS = -2326.21135698
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.07662572 eV
energy without entropy = 224.04191744 energy(sigma->0) = 224.06505629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871350E+03 (-0.5836814E+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 = 13789.77140889
-Hartree energ DENC = -19309.04847388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68038723
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03160762
eigenvalues EBANDS = -2913.34326734
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.05838530 eV
energy without entropy = -363.08999291 energy(sigma->0) = -363.06892117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7042160E+02 (-0.7014942E+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 = 13789.77140889
-Hartree energ DENC = -19309.04847388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68038723
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03956241
eigenvalues EBANDS = -2983.77281853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.47998171 eV
energy without entropy = -433.51954411 energy(sigma->0) = -433.49316918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1574062E+01 (-0.1571557E+01)
number of electron 184.0000058 magnetization
augmentation part 8.2866645 magnetization
Broyden mixing:
rms(total) = 0.42583E+01 rms(broyden)= 0.42558E+01
rms(prec ) = 0.44185E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.77140889
-Hartree energ DENC = -19309.04847388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68038723
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03968154
eigenvalues EBANDS = -2985.34699987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.05404391 eV
energy without entropy = -435.09372545 energy(sigma->0) = -435.06727109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4596820E+02 (-0.1481185E+02)
number of electron 184.0000043 magnetization
augmentation part 6.3924492 magnetization
Broyden mixing:
rms(total) = 0.20796E+01 rms(broyden)= 0.20788E+01
rms(prec ) = 0.21181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1499
1.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.77140889
-Hartree energ DENC = -19737.69481064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.99699520
PAW double counting = 10113.75119304 -9968.25744139
entropy T*S EENTRO = 0.05227130
eigenvalues EBANDS = -2530.94716183
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.08583982 eV
energy without entropy = -389.13811112 energy(sigma->0) = -389.10326359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3462443E+01 (-0.1366978E+01)
number of electron 184.0000040 magnetization
augmentation part 6.0994311 magnetization
Broyden mixing:
rms(total) = 0.10400E+01 rms(broyden)= 0.10398E+01
rms(prec ) = 0.10653E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2860
1.2860 1.2860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.77140889
-Hartree energ DENC = -19880.33985062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.20528658
PAW double counting = 14996.12545091 -14851.34963515
entropy T*S EENTRO = 0.03132719
eigenvalues EBANDS = -2392.30908999
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62339660 eV
energy without entropy = -385.65472379 energy(sigma->0) = -385.63383899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1477098E+01 (-0.2150462E+00)
number of electron 184.0000041 magnetization
augmentation part 6.1951990 magnetization
Broyden mixing:
rms(total) = 0.43672E+00 rms(broyden)= 0.43663E+00
rms(prec ) = 0.45654E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
2.2625 1.0735 1.0735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.77140889
-Hartree energ DENC = -19953.21308816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.18542717
PAW double counting = 17198.75026325 -17054.18304352
entropy T*S EENTRO = 0.04746495
eigenvalues EBANDS = -2321.74643694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.14629876 eV
energy without entropy = -384.19376371 energy(sigma->0) = -384.16212041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5285069E+00 (-0.2016413E+00)
number of electron 184.0000042 magnetization
augmentation part 6.1685865 magnetization
Broyden mixing:
rms(total) = 0.14758E+00 rms(broyden)= 0.14740E+00
rms(prec ) = 0.16597E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2934
2.2880 1.0380 0.9888 0.8587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.77140889
-Hartree energ DENC = -20035.33220149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.36615947
PAW double counting = 18871.91629685 -18727.65486846
entropy T*S EENTRO = 0.02675419
eigenvalues EBANDS = -2242.95304690
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61779187 eV
energy without entropy = -383.64454605 energy(sigma->0) = -383.62670993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.8527666E-01 (-0.2578743E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1605999 magnetization
Broyden mixing:
rms(total) = 0.10973E+00 rms(broyden)= 0.10954E+00
rms(prec ) = 0.12675E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1914
2.3111 1.0649 1.0649 0.7581 0.7581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.77140889
-Hartree energ DENC = -20051.38944296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.80066848
PAW double counting = 18942.63461759 -18798.34813668
entropy T*S EENTRO = 0.04389072
eigenvalues EBANDS = -2227.28722684
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53251520 eV
energy without entropy = -383.57640593 energy(sigma->0) = -383.54714544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1876733E-01 (-0.3448754E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1548977 magnetization
Broyden mixing:
rms(total) = 0.11428E+00 rms(broyden)= 0.11407E+00
rms(prec ) = 0.13209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1426
2.2601 1.2612 1.0351 1.0351 0.9174 0.3470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.77140889
-Hartree energ DENC = -20060.81215139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.02351296
PAW double counting = 18971.37877017 -18827.06816648
entropy T*S EENTRO = 0.05102591
eigenvalues EBANDS = -2218.09985352
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51374787 eV
energy without entropy = -383.56477378 energy(sigma->0) = -383.53075650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2642118E-01 (-0.2131717E-01)
number of electron 184.0000041 magnetization
augmentation part 6.1596168 magnetization
Broyden mixing:
rms(total) = 0.97912E-01 rms(broyden)= 0.97577E-01
rms(prec ) = 0.11144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0882
2.1588 1.6816 1.0565 1.0565 0.6778 0.6778 0.3087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.77140889
-Hartree energ DENC = -20072.44333573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19335395
PAW double counting = 18952.83856278 -18808.47971623
entropy T*S EENTRO = 0.05317331
eigenvalues EBANDS = -2206.66247925
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48732669 eV
energy without entropy = -383.54050000 energy(sigma->0) = -383.50505112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.2238559E-01 (-0.2518266E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1551792 magnetization
Broyden mixing:
rms(total) = 0.59343E-01 rms(broyden)= 0.59167E-01
rms(prec ) = 0.72115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0601
2.0351 2.0351 1.0763 1.0763 0.7088 0.7088 0.4202 0.4202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.77140889
-Hartree energ DENC = -20082.75893710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.38530119
PAW double counting = 18946.08182976 -18801.69670970
entropy T*S EENTRO = 0.05247237
eigenvalues EBANDS = -2196.54201212
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46494110 eV
energy without entropy = -383.51741347 energy(sigma->0) = -383.48243189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8554027E-02 (-0.1502594E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1526983 magnetization
Broyden mixing:
rms(total) = 0.38820E-01 rms(broyden)= 0.38758E-01
rms(prec ) = 0.50374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1416
2.3467 2.3467 1.1806 1.1806 0.9909 0.7472 0.7472 0.3673 0.3673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.77140889
-Hartree energ DENC = -20093.14978597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.56272947
PAW double counting = 18937.72175460 -18793.31304943
entropy T*S EENTRO = 0.04841537
eigenvalues EBANDS = -2186.33956558
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45638707 eV
energy without entropy = -383.50480244 energy(sigma->0) = -383.47252553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3952552E-03 (-0.1395434E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1522467 magnetization
Broyden mixing:
rms(total) = 0.63240E-01 rms(broyden)= 0.63131E-01
rms(prec ) = 0.71570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0911
2.5105 2.5105 1.1046 1.1046 0.8655 0.8655 0.7629 0.5017 0.3427 0.3427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.77140889
-Hartree energ DENC = -20109.02130033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.80335504
PAW double counting = 18922.93759236 -18778.49649490
entropy T*S EENTRO = 0.05258971
eigenvalues EBANDS = -2170.74484817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45599182 eV
energy without entropy = -383.50858152 energy(sigma->0) = -383.47352172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.3573439E-02 (-0.1456187E-02)
number of electron 184.0000041 magnetization
augmentation part 6.1495077 magnetization
Broyden mixing:
rms(total) = 0.23234E-01 rms(broyden)= 0.22893E-01
rms(prec ) = 0.30377E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1205
2.9416 2.6029 1.1316 1.1316 1.0427 0.8241 0.8241 0.6340 0.4780 0.3574
0.3574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.77140889
-Hartree energ DENC = -20114.79821667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.88294723
PAW double counting = 18912.04893977 -18767.59897507
entropy T*S EENTRO = 0.04964633
eigenvalues EBANDS = -2165.04987443
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45241838 eV
energy without entropy = -383.50206470 energy(sigma->0) = -383.46896715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.5109080E-02 (-0.2977267E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1490605 magnetization
Broyden mixing:
rms(total) = 0.19760E-01 rms(broyden)= 0.19715E-01
rms(prec ) = 0.24926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1618
3.4586 2.5106 1.0615 1.0615 1.0620 1.0620 0.9815 0.8169 0.8169 0.4045
0.3527 0.3527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.77140889
-Hartree energ DENC = -20123.90749317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.98946797
PAW double counting = 18897.05983439 -18752.59557613
entropy T*S EENTRO = 0.04935312
eigenvalues EBANDS = -2156.06622813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45752746 eV
energy without entropy = -383.50688058 energy(sigma->0) = -383.47397850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8299706E-02 (-0.3027964E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1484991 magnetization
Broyden mixing:
rms(total) = 0.13980E-01 rms(broyden)= 0.13971E-01
rms(prec ) = 0.17708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2391
4.0323 2.4762 1.7831 1.2769 0.8060 0.8060 1.0256 1.0256 1.0146 0.7373
0.4159 0.3540 0.3540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.77140889
-Hartree energ DENC = -20131.44819528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.05336104
PAW double counting = 18884.64407953 -18740.17379590
entropy T*S EENTRO = 0.04902352
eigenvalues EBANDS = -2148.60341456
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46582716 eV
energy without entropy = -383.51485068 energy(sigma->0) = -383.48216834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1330587E-01 (-0.2847935E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1476310 magnetization
Broyden mixing:
rms(total) = 0.64375E-02 rms(broyden)= 0.63738E-02
rms(prec ) = 0.84787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3634
5.2115 2.5254 2.5254 1.2741 1.0523 1.0523 1.0184 1.0184 0.8107 0.8107
0.6637 0.4166 0.3541 0.3541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.77140889
-Hartree energ DENC = -20139.66804401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09919112
PAW double counting = 18874.94009956 -18730.46975763
entropy T*S EENTRO = 0.04970354
eigenvalues EBANDS = -2140.44344010
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47913303 eV
energy without entropy = -383.52883657 energy(sigma->0) = -383.49570088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9067819E-02 (-0.1962947E-03)
number of electron 184.0000041 magnetization
augmentation part 6.1478727 magnetization
Broyden mixing:
rms(total) = 0.11305E-01 rms(broyden)= 0.11289E-01
rms(prec ) = 0.12405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3170
5.3289 2.5308 2.5308 1.2082 1.0874 1.0874 1.0415 1.0415 0.7994 0.7994
0.5897 0.5897 0.3538 0.3538 0.4128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.77140889
-Hartree energ DENC = -20143.84401556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11048306
PAW double counting = 18872.18775547 -18727.71674155
entropy T*S EENTRO = 0.04979357
eigenvalues EBANDS = -2136.28859033
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48820085 eV
energy without entropy = -383.53799442 energy(sigma->0) = -383.50479871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2403460E-02 (-0.2371043E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1478575 magnetization
Broyden mixing:
rms(total) = 0.79702E-02 rms(broyden)= 0.79692E-02
rms(prec ) = 0.88372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3580
5.7405 2.6003 2.6003 1.2651 0.9698 0.9698 1.0373 1.0373 1.0305 1.0305
0.8233 0.8233 0.6773 0.4155 0.3540 0.3540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.77140889
-Hartree energ DENC = -20144.27001529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10949007
PAW double counting = 18875.07679225 -18730.60562276
entropy T*S EENTRO = 0.04966733
eigenvalues EBANDS = -2135.86403039
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49060431 eV
energy without entropy = -383.54027164 energy(sigma->0) = -383.50716009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4078029E-02 (-0.2319113E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1477345 magnetization
Broyden mixing:
rms(total) = 0.67164E-02 rms(broyden)= 0.67158E-02
rms(prec ) = 0.74871E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4329
6.5120 3.0369 2.3703 1.6518 1.4466 1.1597 0.9997 0.9997 0.9231 0.9231
0.8149 0.8149 0.8482 0.7351 0.4152 0.3540 0.3540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.77140889
-Hartree energ DENC = -20145.18876397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10857904
PAW double counting = 18879.98030728 -18735.50873886
entropy T*S EENTRO = 0.04957344
eigenvalues EBANDS = -2134.94875375
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49468234 eV
energy without entropy = -383.54425578 energy(sigma->0) = -383.51120682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5591323E-02 (-0.4019577E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1477429 magnetization
Broyden mixing:
rms(total) = 0.43566E-02 rms(broyden)= 0.43118E-02
rms(prec ) = 0.47696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4638
7.1062 3.1730 2.2294 2.2294 1.2489 1.2489 1.0636 1.0636 0.9149 0.9149
0.8039 0.8039 0.9057 0.7597 0.7597 0.4152 0.3540 0.3540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.77140889
-Hartree energ DENC = -20146.05856774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09993082
PAW double counting = 18885.09598454 -18740.62344560
entropy T*S EENTRO = 0.04948332
eigenvalues EBANDS = -2134.07677349
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50027366 eV
energy without entropy = -383.54975698 energy(sigma->0) = -383.51676810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1646553E-02 (-0.1011269E-04)
number of electron 184.0000041 magnetization
augmentation part 6.1477382 magnetization
Broyden mixing:
rms(total) = 0.38378E-02 rms(broyden)= 0.38364E-02
rms(prec ) = 0.41656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
7.3027 3.3310 2.2989 2.2989 1.0641 1.0641 1.2353 1.2353 1.0826 1.0826
0.8020 0.8020 0.8950 0.7986 0.7986 0.6883 0.3540 0.3540 0.4152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.77140889
-Hartree energ DENC = -20146.28516652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09678708
PAW double counting = 18884.81996580 -18740.34694885
entropy T*S EENTRO = 0.04948966
eigenvalues EBANDS = -2133.84916187
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50192021 eV
energy without entropy = -383.55140988 energy(sigma->0) = -383.51841677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1087420E-02 (-0.6451397E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1476551 magnetization
Broyden mixing:
rms(total) = 0.16144E-02 rms(broyden)= 0.16102E-02
rms(prec ) = 0.18223E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4928
7.4498 3.6727 2.1409 2.1409 1.5488 1.1312 1.1312 1.3301 1.1421 1.1421
1.0340 0.8080 0.8080 0.8879 0.8879 0.7390 0.7390 0.3540 0.3540 0.4152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.77140889
-Hartree energ DENC = -20146.36718901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09452380
PAW double counting = 18883.93339760 -18739.46042159
entropy T*S EENTRO = 0.04954057
eigenvalues EBANDS = -2133.76597350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50300763 eV
energy without entropy = -383.55254821 energy(sigma->0) = -383.51952116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1050811E-02 (-0.4020855E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1476402 magnetization
Broyden mixing:
rms(total) = 0.82321E-03 rms(broyden)= 0.81955E-03
rms(prec ) = 0.97303E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5446
7.9133 4.1650 2.5196 2.5196 1.5416 1.5416 1.0836 1.0836 1.0683 1.0683
1.0818 0.8077 0.8077 0.9055 0.9055 0.8029 0.8029 0.6959 0.3540 0.3540
0.4152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.77140889
-Hartree energ DENC = -20146.43790117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09259381
PAW double counting = 18884.06452317 -18739.59193228
entropy T*S EENTRO = 0.04952856
eigenvalues EBANDS = -2133.69398503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50405844 eV
energy without entropy = -383.55358701 energy(sigma->0) = -383.52056796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.6651951E-03 (-0.2400129E-05)
number of electron 184.0000041 magnetization
augmentation part 6.1476425 magnetization
Broyden mixing:
rms(total) = 0.67775E-03 rms(broyden)= 0.67548E-03
rms(prec ) = 0.75576E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5487
7.9849 4.5718 2.4913 2.4913 1.6051 1.6051 1.1098 1.1098 0.8089 0.8089
0.9742 0.9742 1.0852 0.9788 0.9788 0.9481 0.9481 0.7611 0.7123 0.3540
0.3540 0.4152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.77140889
-Hartree energ DENC = -20146.50465940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09163721
PAW double counting = 18883.61155688 -18739.13886647
entropy T*S EENTRO = 0.04953252
eigenvalues EBANDS = -2133.62703887
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50472364 eV
energy without entropy = -383.55425616 energy(sigma->0) = -383.52123448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2082005E-03 (-0.6478395E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1476017 magnetization
Broyden mixing:
rms(total) = 0.60882E-03 rms(broyden)= 0.60839E-03
rms(prec ) = 0.66813E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5902
8.2350 4.8551 2.5248 2.5248 2.0051 2.0051 1.1409 1.1409 1.1756 1.0070
1.0070 1.0428 1.0428 0.8074 0.8074 0.9230 0.9230 0.3540 0.3540 0.4152
0.8280 0.7275 0.7275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.77140889
-Hartree energ DENC = -20146.52400341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09155584
PAW double counting = 18883.70910294 -18739.23655199
entropy T*S EENTRO = 0.04951583
eigenvalues EBANDS = -2133.60766554
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50493184 eV
energy without entropy = -383.55444767 energy(sigma->0) = -383.52143712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2190181E-03 (-0.8041698E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1475806 magnetization
Broyden mixing:
rms(total) = 0.49414E-03 rms(broyden)= 0.49382E-03
rms(prec ) = 0.53404E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6065
8.5003 5.3512 2.8134 2.5265 1.9036 1.9036 1.0796 1.0796 1.1976 1.1976
1.0605 1.0605 0.8081 0.8081 1.0834 0.9135 0.9135 0.3540 0.3540 0.4152
0.8775 0.8775 0.7655 0.7120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.77140889
-Hartree energ DENC = -20146.55156108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09163226
PAW double counting = 18883.38633645 -18738.91380113
entropy T*S EENTRO = 0.04951503
eigenvalues EBANDS = -2133.58038688
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50515086 eV
energy without entropy = -383.55466589 energy(sigma->0) = -383.52165587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6224678E-04 (-0.2940084E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1475841 magnetization
Broyden mixing:
rms(total) = 0.27013E-03 rms(broyden)= 0.26985E-03
rms(prec ) = 0.30126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6121
8.5115 5.4624 2.7839 2.5032 2.0605 2.0605 1.1444 1.1444 1.2521 1.2521
1.1733 1.1733 0.8077 0.8077 0.3540 0.3540 0.4152 1.0840 0.9560 0.9560
0.9066 0.9066 0.8016 0.7156 0.7156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.77140889
-Hartree energ DENC = -20146.56433911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09155783
PAW double counting = 18883.44822764 -18738.97564029
entropy T*S EENTRO = 0.04951647
eigenvalues EBANDS = -2133.56765013
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50521310 eV
energy without entropy = -383.55472958 energy(sigma->0) = -383.52171860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4238428E-04 (-0.6043780E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1476497 magnetization
Broyden mixing:
rms(total) = 0.36012E-03 rms(broyden)= 0.35966E-03
rms(prec ) = 0.38136E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6264
8.6187 5.7772 2.6945 2.6945 2.3388 2.3388 1.1152 1.1152 1.2118 1.2118
1.3708 1.1095 1.1095 0.8078 0.8078 0.9589 0.9589 0.3540 0.3540 0.4152
0.9426 0.9426 0.9184 0.7060 0.7060 0.7086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.77140889
-Hartree energ DENC = -20146.56687720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09130664
PAW double counting = 18883.65630841 -18739.18367819
entropy T*S EENTRO = 0.04952117
eigenvalues EBANDS = -2133.56495081
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50525549 eV
energy without entropy = -383.55477666 energy(sigma->0) = -383.52176255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.4444756E-04 (-0.1931474E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1476328 magnetization
Broyden mixing:
rms(total) = 0.25934E-03 rms(broyden)= 0.25923E-03
rms(prec ) = 0.27210E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6218
8.6521 6.0474 3.2732 2.5146 2.0541 2.0541 1.4960 1.1769 1.1769 1.2669
1.2669 1.2531 1.0955 1.0955 0.8077 0.8077 0.9626 0.9626 0.3540 0.3540
0.4152 0.8865 0.8865 0.7472 0.7472 0.7177 0.7177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.77140889
-Hartree energ DENC = -20146.57783699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09156931
PAW double counting = 18883.52395306 -18739.05141127
entropy T*S EENTRO = 0.04952612
eigenvalues EBANDS = -2133.55421465
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50529994 eV
energy without entropy = -383.55482606 energy(sigma->0) = -383.52180864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1135404E-04 (-0.1909240E-06)
number of electron 184.0000041 magnetization
augmentation part 6.1475873 magnetization
Broyden mixing:
rms(total) = 0.11763E-03 rms(broyden)= 0.11735E-03
rms(prec ) = 0.13041E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6211
8.6062 6.3326 3.5820 2.6204 1.9834 1.9834 1.8757 1.0548 1.0548 1.1479
1.1479 1.2738 0.9228 0.9228 1.1149 1.1149 0.8080 0.8080 0.3540 0.3540
0.4152 0.9337 0.9337 0.9223 0.9223 0.7574 0.7216 0.7216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.77140889
-Hartree energ DENC = -20146.58132399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09165768
PAW double counting = 18883.40810015 -18738.93555177
entropy T*S EENTRO = 0.04952847
eigenvalues EBANDS = -2133.55083631
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50531129 eV
energy without entropy = -383.55483976 energy(sigma->0) = -383.52182078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 183
total energy-change (2. order) :-0.1335664E-04 (-0.5306844E-07)
number of electron 184.0000041 magnetization
augmentation part 6.1476033 magnetization
Broyden mixing:
rms(total) = 0.91220E-04 rms(broyden)= 0.91097E-04
rms(prec ) = 0.10090E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6504
8.7062 6.5517 3.9982 2.5442 2.4872 2.0264 2.0264 1.0620 1.0620 1.1438
1.1438 1.2210 1.2210 1.1336 1.1336 0.8078 0.8078 0.9715 0.9715 0.3540
0.3540 0.4152 0.9728 0.8804 0.8804 0.7633 0.7633 0.7294 0.7294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.77140889
-Hartree energ DENC = -20146.58119079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09145504
PAW double counting = 18883.40132062 -18738.92869013
entropy T*S EENTRO = 0.04952546
eigenvalues EBANDS = -2133.55085932
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50532465 eV
energy without entropy = -383.55485010 energy(sigma->0) = -383.52183313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7431325E-05 (-0.5101693E-07)
number of electron 184.0000041 magnetization
augmentation part 6.1476033 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13789.77140889
-Hartree energ DENC = -20146.58514237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09144791
PAW double counting = 18883.40752208 -18738.93486351
entropy T*S EENTRO = 0.04952316
eigenvalues EBANDS = -2133.54693384
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50533208 eV
energy without entropy = -383.55485524 energy(sigma->0) = -383.52183980
--------------------------------------------------------------------------------------------------------
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 -57.6101 2 -57.4359 3 -57.9758 4 -57.6449 5 -57.5697
6 -58.0250 7 -93.0812 8 -93.5399 9 -93.0811 10 -92.8041
11 -92.7740 12 -93.1792 13 -93.5674 14 -93.1299 15 -92.8461
16 -92.8032 17 -79.3829 18 -79.7141 19 -80.4412 20 -80.2339
21 -79.5000 22 -79.7889 23 -80.5057 24 -80.2921 25 -71.9792
26 -72.2397 27 -72.2651 28 -71.9503 29 -72.1563 30 -72.3402
31 -41.7235 32 -41.6292 33 -43.4295 34 -41.2467 35 -41.2003
36 -41.3056 37 -41.7589 38 -41.7953 39 -41.7294 40 -44.7908
41 -44.7672 42 -39.7850 43 -39.7555 44 -39.7035 45 -39.7531
46 -39.7558 47 -39.8430 48 -42.9168 49 -42.9824 50 -42.9830
51 -42.8927 52 -41.7579 53 -41.6687 54 -43.5376 55 -41.3702
56 -41.3086 57 -41.4453 58 -41.8065 59 -41.8409 60 -41.7837
61 -44.8156 62 -44.6976 63 -39.9311 64 -39.8358 65 -39.8744
66 -39.8218 67 -39.7459 68 -39.8162 69 -42.9570 70 -42.9325
71 -42.9828 72 -43.0701
E-fermi : -5.1933 XC(G=0): -1.0395 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0628 2.00000
2 -25.0196 2.00000
3 -24.4993 2.00000
4 -24.4725 2.00000
5 -24.1391 2.00000
6 -24.0626 2.00000
7 -23.6293 2.00000
8 -23.5323 2.00000
9 -20.5156 2.00000
10 -20.5048 2.00000
11 -20.3329 2.00000
12 -20.3265 2.00000
13 -19.5738 2.00000
14 -19.5233 2.00000
15 -17.2830 2.00000
16 -17.2353 2.00000
17 -16.7900 2.00000
18 -16.7142 2.00000
19 -16.3887 2.00000
20 -16.3009 2.00000
21 -13.7041 2.00000
22 -13.6085 2.00000
23 -13.3641 2.00000
24 -13.2393 2.00000
25 -12.8110 2.00000
26 -12.7692 2.00000
27 -12.5583 2.00000
28 -12.5242 2.00000
29 -12.2721 2.00000
30 -12.1405 2.00000
31 -11.7008 2.00000
32 -11.6268 2.00000
33 -11.4358 2.00000
34 -11.3718 2.00000
35 -11.3321 2.00000
36 -11.3311 2.00000
37 -10.5574 2.00000
38 -10.5242 2.00000
39 -10.2387 2.00000
40 -10.1822 2.00000
41 -9.9964 2.00000
42 -9.9327 2.00000
43 -9.8440 2.00000
44 -9.7849 2.00000
45 -9.6585 2.00000
46 -9.6266 2.00000
47 -9.5658 2.00000
48 -9.4844 2.00000
49 -9.4550 2.00000
50 -9.3953 2.00000
51 -9.2655 2.00000
52 -9.1667 2.00000
53 -9.1596 2.00000
54 -9.1099 2.00000
55 -9.0842 2.00000
56 -8.9621 2.00000
57 -8.7952 2.00000
58 -8.7241 2.00000
59 -8.6563 2.00000
60 -8.6234 2.00000
61 -8.4723 2.00000
62 -8.4451 2.00000
63 -8.2275 2.00000
64 -8.2009 2.00000
65 -8.0977 2.00000
66 -8.0794 2.00000
67 -7.9295 2.00000
68 -7.9222 2.00000
69 -7.8531 2.00000
70 -7.7977 2.00000
71 -7.5501 2.00000
72 -7.4693 2.00000
73 -7.4399 2.00000
74 -7.3524 2.00000
75 -7.1971 2.00000
76 -7.1040 2.00000
77 -7.0867 2.00000
78 -7.0551 2.00000
79 -6.8705 2.00000
80 -6.8637 2.00000
81 -6.7688 2.00000
82 -6.7375 2.00000
83 -6.6982 2.00000
84 -6.5745 2.00000
85 -6.0918 2.00000
86 -6.0401 2.00000
87 -5.9684 2.00000
88 -5.9099 2.00000
89 -5.4033 2.05915
90 -5.3880 2.04430
91 -5.3564 1.98789
92 -5.3302 1.90866
93 -0.8371 -0.00000
94 -0.7602 -0.00000
95 -0.3740 -0.00000
96 -0.3503 -0.00000
97 -0.2075 -0.00000
98 -0.1120 -0.00000
99 -0.0635 -0.00000
100 -0.0395 -0.00000
101 0.1407 0.00000
102 0.2394 0.00000
103 0.2851 0.00000
104 0.3295 0.00000
105 0.3708 0.00000
106 0.4046 0.00000
107 0.5100 0.00000
108 0.5208 0.00000
109 0.5399 0.00000
110 0.5933 0.00000
111 0.6316 0.00000
112 0.6580 0.00000
113 0.6718 0.00000
114 0.6923 0.00000
115 0.7478 0.00000
116 0.7565 0.00000
117 0.7994 0.00000
118 0.8142 0.00000
119 0.8294 0.00000
120 0.8393 0.00000
121 0.9047 0.00000
122 0.9148 0.00000
123 0.9241 0.00000
124 1.0268 0.00000
125 1.0461 0.00000
126 1.0812 0.00000
127 1.0953 0.00000
128 1.1123 0.00000
129 1.1396 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.181 13.539 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.539 18.002 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.318 0.001 -0.003 8.449 -0.003 0.005
0.003 0.004 0.001 -4.315 0.001 -0.003 8.444 -0.002
-0.001 -0.002 -0.003 0.001 -4.311 0.005 -0.002 8.437
-0.004 -0.006 8.449 -0.003 0.005 -18.668 0.005 -0.009
-0.010 -0.013 -0.003 8.444 -0.002 0.005 -18.659 0.003
0.004 0.005 0.005 -0.002 8.437 -0.009 0.003 -18.646
total augmentation occupancy for first ion, spin component: 1
7.255 -3.075 0.102 0.199 -0.040 0.015 0.031 -0.007
-3.075 1.331 -0.077 -0.157 0.039 -0.008 -0.017 0.004
0.102 -0.077 1.590 -0.000 -0.006 0.137 -0.003 0.005
0.199 -0.157 -0.000 1.586 0.000 -0.003 0.131 -0.002
-0.040 0.039 -0.006 0.000 1.601 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5054.23768 3575.64108 5159.87997 596.32280 -450.97675 1359.19600
Hartree 7054.15443 5703.84266 7388.60037 496.54411 -378.46840 1320.11513
E(xc) -723.76438 -723.95686 -723.78044 0.28108 -0.29710 -0.10771
Local -14100.43228-11268.27956-14515.27145 -1084.86649 807.64294 -2681.74622
n-local -65.41060 -63.26733 -64.60793 0.01479 -0.23782 -1.57178
augment 10.98127 10.22719 10.06846 -0.35180 1.46924 -0.02058
Kinetic 2746.26389 2741.48965 2720.60259 -7.74447 20.64873 3.87903
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2072566 -11.5404103 -11.7456846 0.2000174 -0.2191579 -0.2561157
in kB -1.9951125 -2.0544204 -2.0909633 0.0356070 -0.0390144 -0.0455936
external PRESSURE = -2.0468321 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.927E+02 -.315E+02 -.106E+03 -.914E+02 0.301E+02 0.103E+03 -.127E+01 0.141E+01 0.325E+01 -.376E-04 -.357E-04 0.727E-04
0.524E+02 0.182E+03 0.266E+02 -.520E+02 -.179E+03 -.263E+02 -.324E+00 -.296E+01 -.274E+00 0.428E-04 -.388E-04 -.277E-04
0.150E+03 0.112E+03 0.248E+02 -.148E+03 -.109E+03 -.245E+02 -.165E+01 -.256E+01 -.230E+00 0.128E-05 0.177E-04 0.287E-04
-.122E+03 -.282E+02 -.104E+03 0.120E+03 0.284E+02 0.102E+03 0.270E+01 -.241E+00 0.256E+01 -.212E-04 0.367E-04 -.230E-04
0.879E+02 -.526E+02 -.861E+02 -.851E+02 0.521E+02 0.849E+02 -.286E+01 0.552E+00 0.122E+01 0.814E-04 -.483E-05 0.587E-04
0.570E+02 -.147E+03 -.620E+02 -.548E+02 0.145E+03 0.607E+02 -.221E+01 0.167E+01 0.131E+01 0.172E-04 -.508E-04 0.966E-04
0.780E+02 0.548E+02 -.155E+01 -.802E+02 -.566E+02 0.393E-01 0.228E+01 0.183E+01 0.150E+01 -.242E-03 -.100E-03 -.364E-03
0.112E+03 0.224E+02 -.217E+02 -.112E+03 -.253E+02 0.233E+02 0.436E-01 0.296E+01 -.165E+01 -.125E-04 -.552E-04 0.879E-04
-.314E+02 -.159E+03 0.260E+02 0.330E+02 0.162E+03 -.271E+02 -.167E+01 -.258E+01 0.116E+01 0.244E-03 0.731E-04 0.128E-03
-.604E+02 0.932E+02 0.729E+02 0.620E+02 -.943E+02 -.738E+02 -.156E+01 0.109E+01 0.857E+00 -.257E-03 -.363E-03 -.486E-04
0.881E+01 0.161E+03 -.738E+02 -.901E+01 -.163E+03 0.752E+02 0.222E+00 0.227E+01 -.146E+01 -.245E-03 0.101E-03 0.390E-03
-.240E+02 -.479E+02 -.476E+02 0.222E+02 0.507E+02 0.479E+02 0.182E+01 -.281E+01 -.299E+00 -.123E-03 0.423E-03 -.425E-03
-.359E+02 -.867E+02 -.558E+02 0.339E+02 0.863E+02 0.584E+02 0.198E+01 0.406E+00 -.255E+01 -.507E-04 -.599E-04 0.232E-04
-.201E+03 0.100E+03 0.504E+02 0.203E+03 -.103E+03 -.518E+02 -.199E+01 0.226E+01 0.149E+01 0.698E-04 -.679E-03 -.262E-03
0.592E+02 0.946E+02 0.858E+02 -.611E+02 -.951E+02 -.875E+02 0.189E+01 0.565E+00 0.167E+01 0.232E-03 -.157E-03 -.140E-04
0.829E+02 0.108E+03 -.990E+02 -.843E+02 -.108E+03 0.101E+03 0.148E+01 0.265E+00 -.141E+01 -.372E-04 -.107E-03 -.318E-03
-.929E+02 -.620E+02 0.261E+03 0.129E+03 0.585E+02 -.271E+03 -.358E+02 0.339E+01 0.107E+02 0.769E-04 -.148E-03 -.295E-04
0.644E+02 -.551E+02 -.102E+03 -.711E+02 0.521E+02 0.119E+03 0.674E+01 0.304E+01 -.174E+02 0.133E-03 -.863E-04 -.952E-04
0.586E+02 -.111E+03 0.242E+03 -.248E+02 0.102E+03 -.241E+03 -.337E+02 0.906E+01 -.139E+01 -.285E-04 -.124E-03 0.175E-05
0.225E+03 -.228E+03 -.533E+02 -.209E+03 0.261E+03 0.450E+02 -.161E+02 -.333E+02 0.812E+01 -.384E-05 -.178E-03 0.152E-03
-.193E+02 0.260E+02 0.287E+03 0.389E+01 -.548E+02 -.306E+03 0.154E+02 0.288E+02 0.185E+02 0.498E-04 -.288E-03 -.169E-03
-.194E+03 0.446E+02 -.845E+02 0.200E+03 -.426E+02 0.994E+02 -.562E+01 -.187E+01 -.149E+02 -.128E-03 -.310E-03 -.474E-03
-.818E+02 -.113E+03 0.249E+03 0.718E+02 0.803E+02 -.255E+03 0.100E+02 0.331E+02 0.565E+01 0.653E-04 -.631E-04 -.782E-04
-.302E+03 -.172E+03 -.283E+02 0.329E+03 0.159E+03 0.469E+01 -.262E+02 0.132E+02 0.237E+02 -.158E-03 -.884E-04 0.695E-04
-.182E+02 0.468E+02 -.664E+01 0.181E+02 -.484E+02 0.713E+01 0.149E+00 0.162E+01 -.542E+00 -.358E-03 -.162E-03 0.228E-03
0.906E+02 0.407E+02 -.200E+03 -.895E+02 -.559E+02 0.203E+03 -.128E+01 0.152E+02 -.316E+01 -.855E-04 -.541E-04 0.195E-03
-.127E+02 -.120E+03 0.594E+02 -.943E+00 0.120E+03 -.636E+02 0.135E+02 -.119E+00 0.459E+01 0.182E-03 -.287E-03 0.671E-04
-.292E+02 0.123E+03 0.126E+01 0.283E+02 -.124E+03 -.111E+01 0.939E+00 0.497E+00 -.371E+00 0.147E-03 -.242E-03 -.188E-03
-.592E+02 0.770E+02 -.208E+03 0.455E+02 -.825E+02 0.213E+03 0.134E+02 0.533E+01 -.608E+01 0.459E-05 -.308E-04 -.303E-03
-.680E+02 0.179E+03 0.987E+02 0.545E+02 -.180E+03 -.105E+03 0.137E+02 0.927E+00 0.567E+01 -.705E-04 0.157E-03 0.521E-04
0.428E+02 0.273E+02 -.720E+02 -.444E+02 -.300E+02 0.762E+02 0.164E+01 0.266E+01 -.422E+01 -.104E-04 0.223E-06 0.281E-04
0.767E+01 -.739E+02 -.423E+02 -.654E+01 0.788E+02 0.440E+02 -.112E+01 -.485E+01 -.175E+01 -.137E-04 -.109E-04 0.251E-04
0.442E+02 -.474E+02 0.767E+02 -.503E+02 0.508E+02 -.806E+02 0.612E+01 -.346E+01 0.389E+01 0.107E-03 -.653E-04 0.375E-04
0.254E+02 0.629E+02 -.497E+02 -.262E+02 -.652E+02 0.546E+02 0.732E+00 0.229E+01 -.484E+01 0.108E-04 -.144E-04 0.148E-04
-.376E+02 0.599E+02 0.335E+02 0.422E+02 -.618E+02 -.355E+02 -.467E+01 0.191E+01 0.197E+01 0.141E-04 -.174E-04 -.709E-05
0.484E+02 0.580E+02 0.410E+02 -.524E+02 -.598E+02 -.443E+02 0.388E+01 0.170E+01 0.329E+01 0.998E-05 -.127E-04 -.122E-04
0.707E+02 0.140E+02 0.468E+02 -.745E+02 -.135E+02 -.505E+02 0.386E+01 -.575E+00 0.366E+01 -.102E-04 0.468E-05 -.126E-04
0.556E+02 0.403E+02 -.475E+02 -.579E+02 -.420E+02 0.520E+02 0.228E+01 0.176E+01 -.450E+01 -.722E-05 0.312E-05 0.336E-04
0.213E+01 0.677E+02 0.275E+02 0.106E+01 -.717E+02 -.292E+02 -.323E+01 0.394E+01 0.174E+01 0.159E-04 -.940E-05 -.567E-05
0.635E+02 -.609E+02 0.928E+02 -.682E+02 0.650E+02 -.986E+02 0.462E+01 -.409E+01 0.566E+01 -.282E-04 0.649E-05 -.459E-04
0.113E+03 0.107E+01 -.447E+02 -.121E+03 -.315E+01 0.482E+02 0.757E+01 0.198E+01 -.338E+01 -.181E-04 -.229E-04 0.370E-04
-.141E+02 -.344E+02 0.479E+02 0.151E+02 0.353E+02 -.507E+02 -.103E+01 -.870E+00 0.285E+01 -.312E-04 -.126E-04 -.176E-04
0.659E+01 -.623E+02 -.270E+02 -.667E+01 0.648E+02 0.289E+02 0.829E-01 -.244E+01 -.190E+01 -.212E-04 -.187E-04 0.419E-04
-.167E+02 0.410E+02 -.845E+01 0.181E+02 -.432E+02 0.100E+02 -.147E+01 0.215E+01 -.158E+01 -.118E-04 -.772E-04 0.281E-04
-.880E+01 0.223E+02 0.550E+02 0.890E+01 -.231E+02 -.579E+02 -.106E+00 0.715E+00 0.297E+01 -.290E-04 -.561E-04 -.481E-04
0.246E+02 0.596E+02 -.116E+01 -.266E+02 -.617E+02 -.138E+00 0.195E+01 0.205E+01 0.128E+01 0.464E-05 0.196E-04 0.480E-04
-.188E+02 0.434E+02 -.308E+02 0.214E+02 -.450E+02 0.321E+02 -.250E+01 0.147E+01 -.124E+01 -.637E-04 0.154E-04 0.259E-04
0.850E+02 -.186E+02 -.256E+02 -.916E+02 0.207E+02 0.244E+02 0.671E+01 -.218E+01 0.114E+01 0.184E-03 -.644E-04 0.634E-04
-.192E+02 -.439E+02 -.781E+02 0.226E+02 0.483E+02 0.830E+02 -.335E+01 -.430E+01 -.477E+01 -.108E-03 -.124E-03 -.117E-03
-.451E+02 -.386E+02 0.674E+02 0.501E+02 0.409E+02 -.726E+02 -.483E+01 -.219E+01 0.505E+01 0.125E-03 0.395E-04 -.138E-03
-.511E+01 -.533E+02 -.593E+02 0.618E+01 0.563E+02 0.652E+02 -.109E+01 -.310E+01 -.618E+01 0.153E-04 0.615E-04 0.168E-03
-.197E+02 -.101E+02 -.855E+02 0.192E+02 0.102E+02 0.907E+02 0.514E+00 -.102E+00 -.524E+01 -.574E-05 0.141E-04 0.654E-05
-.926E+02 0.163E+02 -.756E+01 0.975E+02 -.181E+02 0.670E+01 -.488E+01 0.182E+01 0.866E+00 -.735E-05 0.541E-05 -.120E-04
-.353E+02 -.619E+02 0.743E+02 0.383E+02 0.687E+02 -.772E+02 -.301E+01 -.684E+01 0.292E+01 -.639E-04 -.194E-03 0.304E-04
0.164E+02 -.366E+01 -.799E+02 -.165E+02 0.270E+01 0.852E+02 0.530E-01 0.962E+00 -.529E+01 -.549E-05 -.142E-05 0.545E-04
0.463E+02 0.256E+02 0.743E+01 -.495E+02 -.293E+02 -.975E+01 0.324E+01 0.366E+01 0.232E+01 0.248E-04 -.325E-04 0.203E-04
0.425E+02 -.631E+02 -.892E+01 -.447E+02 0.679E+02 0.810E+01 0.216E+01 -.480E+01 0.816E+00 0.639E-05 0.333E-04 0.213E-04
0.117E+02 -.814E+02 0.140E+02 -.119E+02 0.863E+02 -.161E+02 0.178E+00 -.492E+01 0.212E+01 0.177E-05 -.369E-04 0.269E-04
0.452E+01 -.348E+02 -.733E+02 -.427E+01 0.354E+02 0.785E+02 -.264E+00 -.543E+00 -.530E+01 -.304E-06 -.102E-04 0.217E-04
0.626E+02 -.138E+02 -.491E+00 -.673E+02 0.115E+02 -.575E+00 0.473E+01 0.232E+01 0.107E+01 0.216E-04 0.853E-06 0.238E-04
-.345E+02 -.884E+02 0.866E+02 0.365E+02 0.947E+02 -.916E+02 -.199E+01 -.626E+01 0.503E+01 0.111E-04 -.821E-05 -.388E-04
-.365E+02 -.890E+02 -.718E+02 0.369E+02 0.948E+02 0.774E+02 -.342E+00 -.590E+01 -.570E+01 -.153E-04 0.149E-04 0.535E-04
-.454E+02 0.148E+02 0.509E+02 0.461E+02 -.150E+02 -.540E+02 -.734E+00 0.151E+00 0.299E+01 -.313E-05 -.419E-04 -.613E-06
-.702E+02 0.256E+02 -.192E+02 0.726E+02 -.264E+02 0.209E+02 -.243E+01 0.848E+00 -.171E+01 -.637E-05 -.489E-04 -.437E-04
0.384E+02 0.422E+02 -.528E+00 -.411E+02 -.435E+02 0.153E+01 0.264E+01 0.133E+01 -.981E+00 0.484E-04 -.373E-05 -.135E-04
0.805E+01 0.386E+00 0.513E+02 -.856E+01 0.136E+01 -.537E+02 0.533E+00 -.178E+01 0.248E+01 0.416E-04 -.438E-04 0.273E-04
0.396E+02 -.328E+01 -.263E+02 -.420E+02 0.527E+01 0.266E+02 0.233E+01 -.199E+01 -.223E+00 0.461E-05 -.220E-04 -.219E-04
0.191E+02 0.564E+02 -.246E+02 -.201E+02 -.592E+02 0.250E+02 0.106E+01 0.287E+01 -.404E+00 0.121E-04 0.434E-05 -.597E-04
-.269E+02 -.586E+02 -.542E+02 0.283E+02 0.658E+02 0.559E+02 -.132E+01 -.700E+01 -.164E+01 0.157E-04 0.946E-04 -.187E-05
-.750E+02 0.569E+02 -.446E+02 0.808E+02 -.611E+02 0.462E+02 -.572E+01 0.416E+01 -.149E+01 0.889E-04 -.672E-04 -.285E-04
-.687E+02 0.116E+02 0.647E+02 0.736E+02 -.102E+02 -.692E+02 -.501E+01 -.147E+01 0.473E+01 -.104E-03 0.206E-05 0.114E-03
-.340E+02 0.833E+02 -.325E+02 0.359E+02 -.888E+02 0.367E+02 -.193E+01 0.547E+01 -.426E+01 -.454E-04 0.147E-03 -.745E-04
-----------------------------------------------------------------------------------------------
0.402E+02 -.595E+02 -.325E+02 -.142E-13 -.369E-12 0.526E-12 -.402E+02 0.594E+02 0.325E+02 -.355E-03 -.345E-02 -.917E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08365 10.58283 4.57944 -0.056968 0.028736 0.015144
7.62971 7.97006 3.85380 0.003059 0.046907 -0.001255
3.72334 9.16074 3.10424 0.021334 0.008981 0.003276
19.73197 12.74429 7.60659 -0.006048 -0.034581 -0.007591
16.83227 11.57703 7.62997 -0.003402 0.004835 0.006544
18.23031 15.48176 7.59635 -0.020900 0.010581 0.000505
7.69312 9.83329 3.95123 0.079871 0.025531 -0.013195
4.67933 10.75203 3.37044 -0.136537 0.039400 -0.025504
10.44047 10.82922 5.09629 -0.034061 -0.108578 0.032261
13.11737 9.53593 5.11376 0.003037 0.022587 -0.048767
10.86988 8.48110 6.96747 0.019959 0.112343 -0.103920
18.54732 11.46003 6.89586 0.047489 -0.042851 0.018468
19.66099 14.47463 6.92688 -0.041960 -0.012302 0.052705
19.45827 8.40747 6.83960 0.018741 0.072470 0.069609
17.50610 6.38363 5.77900 0.017708 0.097035 -0.029433
17.35253 7.28523 8.69509 0.106685 0.060163 0.321554
8.06780 10.48615 2.47784 -0.014338 -0.019361 0.018198
8.89727 10.24057 5.01012 0.070489 0.028282 -0.006733
5.40339 11.26887 1.95026 0.077291 -0.055919 0.104092
3.61515 11.97243 3.78763 0.413433 0.033791 -0.168546
18.47654 11.62075 5.25058 0.005237 0.022968 -0.007636
19.14736 9.96610 7.26402 -0.022295 0.050378 -0.025219
19.55175 14.24839 5.27181 0.001509 0.041903 -0.062434
21.08144 15.31180 7.16515 0.048550 0.133601 0.113294
11.48414 9.57078 5.72934 0.002134 0.072394 -0.052601
9.99167 9.23611 8.24228 -0.179681 -0.022973 -0.035879
13.78844 11.12859 5.20390 -0.159962 -0.013100 0.469442
18.09652 7.36827 7.11112 -0.010666 -0.089868 -0.217133
18.40858 7.67082 10.00996 -0.258969 -0.216539 -0.220557
18.54756 5.12680 5.21457 0.198127 0.066425 -0.205143
5.73052 10.01653 5.45916 0.014627 0.010817 -0.007765
6.31739 11.60304 4.93519 0.014042 -0.027592 -0.004292
7.30507 10.90204 2.02367 0.001887 -0.008379 -0.006693
7.47282 7.51383 4.84126 -0.007345 -0.020901 0.033490
8.58004 7.58791 3.45361 0.021210 -0.018827 -0.010037
6.82629 7.63283 3.18356 -0.031191 -0.026396 -0.024775
2.92838 9.29009 2.35198 0.029499 -0.002967 0.027233
3.25442 8.81066 4.03835 0.006509 0.006348 -0.023961
4.39169 8.35945 2.75131 -0.027294 0.017711 0.007409
4.84902 11.73561 1.30851 -0.070586 0.052204 -0.067306
2.76815 11.72023 4.16734 -0.328390 -0.099921 0.146740
10.93936 11.23284 3.75087 -0.004182 -0.003944 0.020387
10.39569 12.00373 6.01562 -0.001080 -0.004285 -0.009820
13.83239 8.47951 5.89838 -0.003130 0.020227 -0.009809
13.17614 9.19220 3.65722 -0.002171 0.009632 0.059097
9.93118 7.50447 6.35448 -0.045393 -0.055212 -0.016972
12.05248 7.80073 7.55133 0.065875 -0.049717 0.044904
9.03951 9.55877 8.07316 0.072203 -0.033855 0.011002
10.46216 9.84999 8.89931 0.061102 0.069291 0.079868
14.46617 11.42615 4.51303 0.159427 0.074341 -0.127205
13.96049 11.57477 6.11136 -0.029366 -0.137232 -0.324716
19.61544 12.77543 8.70351 -0.003209 0.009398 0.001609
20.75344 12.36865 7.41482 -0.005710 0.004217 0.000059
18.85066 12.46418 4.91804 -0.006484 -0.020997 0.009918
16.83193 11.38490 8.71362 0.003425 0.001467 -0.006374
16.17440 10.83314 7.15449 0.005204 -0.001570 0.005299
16.39484 12.57317 7.45927 0.001012 -0.003222 0.002494
18.20511 16.49209 7.15716 -0.000543 -0.029055 0.014028
18.29942 15.59008 8.69169 -0.008882 0.003851 -0.040544
17.26612 14.99782 7.37439 0.028892 0.015504 0.006245
19.78621 14.99865 4.70133 -0.008322 -0.037449 0.020893
21.09273 16.00463 7.84729 -0.009767 -0.116773 -0.111328
19.80579 8.30929 5.39065 -0.001115 -0.005509 -0.029385
20.63041 7.99625 7.66325 0.015835 -0.009582 0.004276
16.25113 5.75054 6.27184 -0.021021 -0.003837 0.016374
17.26253 7.24424 4.58274 0.012767 -0.028474 0.059633
16.22779 8.26072 8.79919 -0.021060 -0.000769 -0.007697
16.85349 5.89128 8.87562 0.000124 -0.007436 -0.007801
18.60088 8.64048 10.22479 0.048587 0.218735 0.053926
19.21886 7.09238 10.20739 0.079917 -0.045456 0.020388
19.28606 5.34474 4.53995 -0.198995 -0.054963 0.180562
18.82953 4.36236 5.82279 0.004226 -0.022661 0.017098
-----------------------------------------------------------------------------------
total drift: 0.019841 -0.025798 -0.006966
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5053320776 eV
energy without entropy= -383.5548552397 energy(sigma->0) = -383.52183980
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.507 0.017 2.196
3 0.671 1.502 0.017 2.190
4 0.671 1.492 0.013 2.177
5 0.672 1.504 0.017 2.193
6 0.671 1.503 0.017 2.191
7 0.667 0.960 0.333 1.960
8 0.672 0.956 0.315 1.943
9 0.677 0.958 0.263 1.898
10 0.678 0.980 0.237 1.895
11 0.680 0.984 0.236 1.900
12 0.666 0.958 0.333 1.957
13 0.672 0.960 0.319 1.952
14 0.674 0.967 0.275 1.915
15 0.678 0.980 0.235 1.893
16 0.679 0.979 0.236 1.895
17 1.244 2.949 0.010 4.203
18 1.236 2.969 0.005 4.210
19 1.241 2.955 0.010 4.206
20 1.245 2.947 0.011 4.202
21 1.244 2.949 0.010 4.202
22 1.234 2.975 0.005 4.214
23 1.242 2.952 0.010 4.204
24 1.245 2.943 0.010 4.198
25 0.974 2.191 0.006 3.171
26 0.964 2.236 0.014 3.213
27 0.963 2.233 0.014 3.209
28 0.975 2.198 0.006 3.178
29 0.962 2.240 0.014 3.216
30 0.964 2.231 0.014 3.208
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.161
41 0.157 0.006 0.000 0.164
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.153
48 0.160 0.004 0.000 0.164
49 0.162 0.004 0.000 0.166
50 0.162 0.004 0.000 0.166
51 0.159 0.004 0.000 0.163
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
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 0.154 0.006 0.000 0.160
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.162 0.004 0.000 0.167
70 0.162 0.004 0.000 0.166
71 0.159 0.004 0.000 0.163
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.76 3.02 91.88
total amount of memory used by VASP MPI-rank0 563007. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7975. 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): 699.330
User time (sec): 622.983
System time (sec): 76.346
Elapsed time (sec): 700.450
Maximum memory used (kb): 1305776.
Average memory used (kb): N/A
Minor page faults: 343352
Major page faults: 0
Voluntary context switches: 12188