iterations/neb0_image09_iter54_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 09:23:09
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 0.226 0.525 0.345- 31 1.10 32 1.10 8 1.84 7 1.87
2 0.279 0.394 0.298- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.149 0.453 0.247- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.654 0.646 0.467- 53 1.09 52 1.11 12 1.86 13 1.91
5 0.571 0.583 0.531- 55 1.09 56 1.18 57 1.24 12 1.87
6 0.584 0.776 0.466- 59 1.11 60 1.11 58 1.11 13 1.93
7 0.279 0.488 0.303- 17 1.65 18 1.66 2 1.87 1 1.87
8 0.180 0.533 0.265- 20 1.66 19 1.67 1 1.84 3 1.87
9 0.367 0.533 0.378- 43 1.54 42 1.55 18 1.61 25 1.73
10 0.443 0.463 0.340- 44 1.56 45 1.57 25 1.75 27 1.99
11 0.384 0.416 0.504- 46 1.48 47 1.49 26 1.72 25 1.74
12 0.612 0.581 0.439- 22 1.60 21 1.71 4 1.86 5 1.87
13 0.637 0.730 0.420- 24 1.67 23 1.68 4 1.91 6 1.93
14 0.626 0.423 0.415- 64 1.48 63 1.49 22 1.69 28 1.74
15 0.559 0.324 0.345- 66 1.48 65 1.50 30 1.73 28 1.79
16 0.555 0.368 0.542- 68 1.50 67 1.50 29 1.71 28 1.77
17 0.293 0.518 0.205- 33 0.98 7 1.65
18 0.315 0.513 0.381- 9 1.61 7 1.66
19 0.205 0.561 0.172- 40 0.97 8 1.67
20 0.145 0.594 0.293- 41 0.97 8 1.66
21 0.585 0.591 0.340- 54 0.98 12 1.71
22 0.626 0.504 0.443- 12 1.60 14 1.69
23 0.628 0.719 0.311- 61 0.97 13 1.68
24 0.680 0.782 0.431- 62 0.97 13 1.67
25 0.397 0.463 0.410- 9 1.73 11 1.74 10 1.75
26 0.358 0.456 0.591- 48 1.02 49 1.02 11 1.72
27 0.435 0.556 0.294- 50 1.10 10 1.99
28 0.579 0.375 0.435- 14 1.74 16 1.77 15 1.79
29 0.591 0.386 0.626- 69 1.03 70 1.03 16 1.71
30 0.593 0.260 0.306- 71 1.02 72 1.02 15 1.73
31 0.216 0.496 0.404- 1 1.10
32 0.236 0.575 0.369- 1 1.10
33 0.269 0.541 0.175- 17 0.98
34 0.274 0.371 0.364- 2 1.10
35 0.311 0.375 0.271- 2 1.10
36 0.253 0.377 0.253- 2 1.10
37 0.123 0.460 0.197- 3 1.10
38 0.134 0.436 0.310- 3 1.10
39 0.172 0.413 0.224- 3 1.10
40 0.186 0.583 0.128- 19 0.97
41 0.117 0.580 0.320- 20 0.97
42 0.380 0.554 0.283- 9 1.55
43 0.373 0.593 0.441- 9 1.54
44 0.483 0.448 0.405- 10 1.56
45 0.452 0.416 0.258- 10 1.57
46 0.353 0.363 0.473- 11 1.48
47 0.425 0.386 0.543- 11 1.49
48 0.326 0.475 0.582- 26 1.02
49 0.373 0.488 0.634- 26 1.02
50 0.470 0.569 0.310- 27 1.10
51 0.401 0.599 0.344-
52 0.642 0.647 0.537- 4 1.11
53 0.691 0.642 0.466- 4 1.09
54 0.596 0.624 0.297- 21 0.98
55 0.573 0.603 0.599- 5 1.09
56 0.573 0.525 0.531- 5 1.18
57 0.537 0.606 0.493- 5 1.24
58 0.583 0.827 0.436- 6 1.11
59 0.585 0.783 0.539- 6 1.11
60 0.552 0.753 0.450- 6 1.11
61 0.633 0.755 0.269- 23 0.97
62 0.680 0.810 0.484- 24 0.97
63 0.635 0.417 0.318- 14 1.49
64 0.665 0.400 0.470- 14 1.48
65 0.517 0.291 0.378- 15 1.50
66 0.550 0.366 0.266- 15 1.48
67 0.519 0.418 0.559- 16 1.50
68 0.537 0.299 0.552- 16 1.50
69 0.596 0.435 0.644- 29 1.03
70 0.619 0.358 0.643- 29 1.03
71 0.618 0.271 0.262- 30 1.02
72 0.603 0.222 0.346- 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)
0.226121160 0.524839610 0.345267140
0.279478400 0.394101770 0.297843210
0.149316590 0.453330290 0.247023140
0.654434370 0.645831540 0.467445070
0.570747960 0.583369010 0.531317940
0.584444370 0.775991010 0.465639770
0.279379780 0.487562120 0.303476620
0.180368310 0.533337120 0.264838970
0.366693720 0.533122510 0.378227340
0.443450640 0.463183560 0.340202360
0.384028330 0.416166450 0.504473430
0.612293300 0.581202340 0.438804930
0.636532220 0.730300950 0.420324110
0.626406700 0.422527090 0.414800710
0.558950360 0.323656360 0.345375240
0.555226850 0.367800800 0.542171820
0.293263660 0.518404800 0.205090780
0.314662460 0.513064640 0.381194280
0.205224130 0.560621040 0.171702870
0.144941710 0.593786160 0.293195110
0.584504200 0.591493610 0.340090720
0.625915570 0.504144260 0.443113650
0.627907280 0.718691230 0.310779360
0.679909320 0.782351920 0.431096680
0.396793130 0.463254080 0.410427780
0.357619710 0.455944020 0.590952070
0.435260030 0.555757100 0.293638140
0.579059510 0.374507130 0.434742790
0.591367630 0.386130520 0.626487440
0.593291150 0.260420030 0.306355710
0.215855700 0.496019940 0.404364100
0.235769630 0.574978260 0.369256940
0.268500340 0.540998970 0.174623090
0.274259200 0.371067100 0.363684950
0.311312960 0.375185780 0.271214160
0.252809290 0.377063350 0.252862820
0.122852880 0.459689490 0.197243910
0.133810330 0.436174230 0.309568570
0.171562230 0.413158470 0.223889970
0.186409700 0.582578160 0.127931290
0.116843810 0.580372780 0.319581040
0.379651660 0.554208850 0.282526440
0.373082920 0.593310150 0.440659570
0.482913490 0.447766480 0.404881150
0.452464860 0.416123000 0.258021950
0.353050910 0.363470410 0.473075710
0.425387970 0.385885400 0.542598830
0.326185430 0.474529140 0.581971560
0.373214120 0.487698840 0.634470410
0.469850660 0.569160440 0.309847170
0.400684880 0.599158990 0.343891940
0.642265980 0.647156010 0.536960800
0.690579870 0.641832490 0.465691310
0.596101550 0.624058160 0.297080680
0.573488240 0.603132110 0.599126700
0.572693120 0.524575670 0.530996480
0.537485280 0.605717870 0.492630420
0.582655660 0.826998930 0.436204030
0.585270060 0.783345880 0.538714420
0.551646410 0.753095150 0.450315710
0.633419210 0.754968390 0.269071440
0.679556340 0.810472240 0.483579170
0.635106640 0.417351010 0.317562430
0.664536020 0.399815590 0.469820060
0.517040150 0.290699210 0.377842780
0.550362150 0.366321730 0.266234420
0.519224080 0.418493280 0.558518860
0.536753210 0.298729720 0.551816150
0.595647710 0.435398850 0.643685130
0.619131160 0.358472040 0.643258030
0.617935990 0.271491830 0.262026170
0.602713510 0.221685650 0.346408040
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)
0.22612116 0.52483961 0.34526714
0.27947840 0.39410177 0.29784321
0.14931659 0.45333029 0.24702314
0.65443437 0.64583154 0.46744507
0.57074796 0.58336901 0.53131794
0.58444437 0.77599101 0.46563977
0.27937978 0.48756212 0.30347662
0.18036831 0.53333712 0.26483897
0.36669372 0.53312251 0.37822734
0.44345064 0.46318356 0.34020236
0.38402833 0.41616645 0.50447343
0.61229330 0.58120234 0.43880493
0.63653222 0.73030095 0.42032411
0.62640670 0.42252709 0.41480071
0.55895036 0.32365636 0.34537524
0.55522685 0.36780080 0.54217182
0.29326366 0.51840480 0.20509078
0.31466246 0.51306464 0.38119428
0.20522413 0.56062104 0.17170287
0.14494171 0.59378616 0.29319511
0.58450420 0.59149361 0.34009072
0.62591557 0.50414426 0.44311365
0.62790728 0.71869123 0.31077936
0.67990932 0.78235192 0.43109668
0.39679313 0.46325408 0.41042778
0.35761971 0.45594402 0.59095207
0.43526003 0.55575710 0.29363814
0.57905951 0.37450713 0.43474279
0.59136763 0.38613052 0.62648744
0.59329115 0.26042003 0.30635571
0.21585570 0.49601994 0.40436410
0.23576963 0.57497826 0.36925694
0.26850034 0.54099897 0.17462309
0.27425920 0.37106710 0.36368495
0.31131296 0.37518578 0.27121416
0.25280929 0.37706335 0.25286282
0.12285288 0.45968949 0.19724391
0.13381033 0.43617423 0.30956857
0.17156223 0.41315847 0.22388997
0.18640970 0.58257816 0.12793129
0.11684381 0.58037278 0.31958104
0.37965166 0.55420885 0.28252644
0.37308292 0.59331015 0.44065957
0.48291349 0.44776648 0.40488115
0.45246486 0.41612300 0.25802195
0.35305091 0.36347041 0.47307571
0.42538797 0.38588540 0.54259883
0.32618543 0.47452914 0.58197156
0.37321412 0.48769884 0.63447041
0.46985066 0.56916044 0.30984717
0.40068488 0.59915899 0.34389194
0.64226598 0.64715601 0.53696080
0.69057987 0.64183249 0.46569131
0.59610155 0.62405816 0.29708068
0.57348824 0.60313211 0.59912670
0.57269312 0.52457567 0.53099648
0.53748528 0.60571787 0.49263042
0.58265566 0.82699893 0.43620403
0.58527006 0.78334588 0.53871442
0.55164641 0.75309515 0.45031571
0.63341921 0.75496839 0.26907144
0.67955634 0.81047224 0.48357917
0.63510664 0.41735101 0.31756243
0.66453602 0.39981559 0.46982006
0.51704015 0.29069921 0.37784278
0.55036215 0.36632173 0.26623442
0.51922408 0.41849328 0.55851886
0.53675321 0.29872972 0.55181615
0.59564771 0.43539885 0.64368513
0.61913116 0.35847204 0.64325803
0.61793599 0.27149183 0.26202617
0.60271351 0.22168565 0.34640804
position of ions in cartesian coordinates (Angst):
6.78363480 10.49679220 5.17900710
8.38435200 7.88203540 4.46764815
4.47949770 9.06660580 3.70534710
19.63303110 12.91663080 7.01167605
17.12243880 11.66738020 7.96976910
17.53333110 15.51982020 6.98459655
8.38139340 9.75124240 4.55214930
5.41104930 10.66674240 3.97258455
11.00081160 10.66245020 5.67341010
13.30351920 9.26367120 5.10303540
11.52084990 8.32332900 7.56710145
18.36879900 11.62404680 6.58207395
19.09596660 14.60601900 6.30486165
18.79220100 8.45054180 6.22201065
16.76851080 6.47312720 5.18062860
16.65680550 7.35601600 8.13257730
8.79790980 10.36809600 3.07636170
9.43987380 10.26129280 5.71791420
6.15672390 11.21242080 2.57554305
4.34825130 11.87572320 4.39792665
17.53512600 11.82987220 5.10136080
18.77746710 10.08288520 6.64670475
18.83721840 14.37382460 4.66169040
20.39727960 15.64703840 6.46645020
11.90379390 9.26508160 6.15641670
10.72859130 9.11888040 8.86428105
13.05780090 11.11514200 4.40457210
17.37178530 7.49014260 6.52114185
17.74102890 7.72261040 9.39731160
17.79873450 5.20840060 4.59533565
6.47567100 9.92039880 6.06546150
7.07308890 11.49956520 5.53885410
8.05501020 10.81997940 2.61934635
8.22777600 7.42134200 5.45527425
9.33938880 7.50371560 4.06821240
7.58427870 7.54126700 3.79294230
3.68558640 9.19378980 2.95865865
4.01430990 8.72348460 4.64352855
5.14686690 8.26316940 3.35834955
5.59229100 11.65156320 1.91896935
3.50531430 11.60745560 4.79371560
11.38954980 11.08417700 4.23789660
11.19248760 11.86620300 6.60989355
14.48740470 8.95532960 6.07321725
13.57394580 8.32246000 3.87032925
10.59152730 7.26940820 7.09613565
12.76163910 7.71770800 8.13898245
9.78556290 9.49058280 8.72957340
11.19642360 9.75397680 9.51705615
14.09551980 11.38320880 4.64770755
12.02054640 11.98317980 5.15837910
19.26797940 12.94312020 8.05441200
20.71739610 12.83664980 6.98536965
17.88304650 12.48116320 4.45621020
17.20464720 12.06264220 8.98690050
17.18079360 10.49151340 7.96494720
16.12455840 12.11435740 7.38945630
17.47966980 16.53997860 6.54306045
17.55810180 15.66691760 8.08071630
16.54939230 15.06190300 6.75473565
19.00257630 15.09936780 4.03607160
20.38669020 16.20944480 7.25368755
19.05319920 8.34702020 4.76343645
19.93608060 7.99631180 7.04730090
15.51120450 5.81398420 5.66764170
16.51086450 7.32643460 3.99351630
15.57672240 8.36986560 8.37778290
16.10259630 5.97459440 8.27724225
17.86943130 8.70797700 9.65527695
18.57393480 7.16944080 9.64887045
18.53807970 5.42983660 3.93039255
18.08140530 4.43371300 5.19612060
--------------------------------------------------------------------------------------------------------
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 563032. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8000. 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 2403
Maximum index for augmentation-charges 1428 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1435861E+04 (-0.4413079E+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 = 15212.38915585
-Hartree energ DENC = -20750.96115976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.35052092
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01335365
eigenvalues EBANDS = -1094.75457228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1435.86054325 eV
energy without entropy = 1435.87389691 energy(sigma->0) = 1435.86499447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1207410E+04 (-0.1130982E+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 = 15212.38915585
-Hartree energ DENC = -20750.96115976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.35052092
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04287019
eigenvalues EBANDS = -2302.22090036
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 228.45043902 eV
energy without entropy = 228.40756883 energy(sigma->0) = 228.43614895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5843394E+03 (-0.5802224E+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 = 15212.38915585
-Hartree energ DENC = -20750.96115976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.35052092
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159986
eigenvalues EBANDS = -2886.52901667
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.88894763 eV
energy without entropy = -355.90054749 energy(sigma->0) = -355.89281425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6854154E+02 (-0.6819566E+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 = 15212.38915585
-Hartree energ DENC = -20750.96115976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.35052092
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01164721
eigenvalues EBANDS = -2955.07060449
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.43048810 eV
energy without entropy = -424.44213530 energy(sigma->0) = -424.43437050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1621550E+01 (-0.1618388E+01)
number of electron 183.9999888 magnetization
augmentation part 8.1782983 magnetization
Broyden mixing:
rms(total) = 0.41946E+01 rms(broyden)= 0.41922E+01
rms(prec ) = 0.43538E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15212.38915585
-Hartree energ DENC = -20750.96115976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.35052092
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01164860
eigenvalues EBANDS = -2956.69215567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.05203788 eV
energy without entropy = -426.06368648 energy(sigma->0) = -426.05592075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4421789E+02 (-0.1491881E+02)
number of electron 183.9999914 magnetization
augmentation part 6.2289266 magnetization
Broyden mixing:
rms(total) = 0.20594E+01 rms(broyden)= 0.20586E+01
rms(prec ) = 0.20970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1204
1.1204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15212.38915585
-Hartree energ DENC = -21173.19693571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.06859771
PAW double counting = 9998.82803722 -9853.15804434
entropy T*S EENTRO = 0.02708213
eigenvalues EBANDS = -2510.03374863
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.83415019 eV
energy without entropy = -381.86123231 energy(sigma->0) = -381.84317756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3281083E+01 (-0.1260128E+01)
number of electron 183.9999916 magnetization
augmentation part 6.0075845 magnetization
Broyden mixing:
rms(total) = 0.10207E+01 rms(broyden)= 0.10205E+01
rms(prec ) = 0.10460E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2659
1.2659 1.2659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15212.38915585
-Hartree energ DENC = -21302.21090633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 455.32814482
PAW double counting = 14582.07461420 -14436.95421137
entropy T*S EENTRO = 0.02748181
eigenvalues EBANDS = -2384.44905190
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.55306731 eV
energy without entropy = -378.58054913 energy(sigma->0) = -378.56222792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1435751E+01 (-0.1766046E+00)
number of electron 183.9999916 magnetization
augmentation part 6.0523855 magnetization
Broyden mixing:
rms(total) = 0.42886E+00 rms(broyden)= 0.42882E+00
rms(prec ) = 0.44687E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4755
2.2814 1.0726 1.0726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15212.38915585
-Hartree energ DENC = -21381.66910895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 459.53868152
PAW double counting = 16850.39032647 -16705.50042218
entropy T*S EENTRO = 0.01830717
eigenvalues EBANDS = -2307.52596149
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.11731602 eV
energy without entropy = -377.13562319 energy(sigma->0) = -377.12341841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5406951E+00 (-0.6518984E-01)
number of electron 183.9999916 magnetization
augmentation part 6.0435454 magnetization
Broyden mixing:
rms(total) = 0.98111E-01 rms(broyden)= 0.98048E-01
rms(prec ) = 0.11801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3821
2.2731 1.0306 1.0306 1.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15212.38915585
-Hartree energ DENC = -21463.06638352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.43094205
PAW double counting = 18456.71918523 -18312.04218525
entropy T*S EENTRO = 0.01203091
eigenvalues EBANDS = -2229.26107175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.57662088 eV
energy without entropy = -376.58865179 energy(sigma->0) = -376.58063119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.6076268E-01 (-0.1055685E-01)
number of electron 183.9999917 magnetization
augmentation part 6.0325227 magnetization
Broyden mixing:
rms(total) = 0.66179E-01 rms(broyden)= 0.66159E-01
rms(prec ) = 0.83480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3524
2.2387 1.4498 1.0934 1.0934 0.8868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15212.38915585
-Hartree energ DENC = -21485.27570521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 463.96442668
PAW double counting = 18482.15648589 -18337.44590887
entropy T*S EENTRO = 0.01169674
eigenvalues EBANDS = -2207.55771489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.51585820 eV
energy without entropy = -376.52755495 energy(sigma->0) = -376.51975712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3052735E-01 (-0.2891802E-02)
number of electron 183.9999917 magnetization
augmentation part 6.0273869 magnetization
Broyden mixing:
rms(total) = 0.41912E-01 rms(broyden)= 0.41902E-01
rms(prec ) = 0.58494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4157
2.2062 2.2062 0.9774 0.9774 1.0635 1.0635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15212.38915585
-Hartree energ DENC = -21503.13463987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.28935881
PAW double counting = 18485.19714336 -18340.43060346
entropy T*S EENTRO = 0.01169788
eigenvalues EBANDS = -2190.04914902
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.48533085 eV
energy without entropy = -376.49702873 energy(sigma->0) = -376.48923014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2202282E-01 (-0.1384826E-02)
number of electron 183.9999917 magnetization
augmentation part 6.0273531 magnetization
Broyden mixing:
rms(total) = 0.21349E-01 rms(broyden)= 0.21346E-01
rms(prec ) = 0.36329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5042
2.8188 2.5270 0.9971 1.0652 1.0652 1.0281 1.0281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15212.38915585
-Hartree energ DENC = -21524.10275462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.61452970
PAW double counting = 18459.85074942 -18315.03384615
entropy T*S EENTRO = 0.01166947
eigenvalues EBANDS = -2169.43451730
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.46330803 eV
energy without entropy = -376.47497751 energy(sigma->0) = -376.46719786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5403760E-02 (-0.1627408E-02)
number of electron 183.9999917 magnetization
augmentation part 6.0250253 magnetization
Broyden mixing:
rms(total) = 0.14591E-01 rms(broyden)= 0.14586E-01
rms(prec ) = 0.23461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5371
3.1757 2.5087 1.3055 1.3055 1.0559 1.0559 0.9450 0.9450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15212.38915585
-Hartree energ DENC = -21545.85638959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.91899284
PAW double counting = 18436.69677114 -18291.84542115
entropy T*S EENTRO = 0.01165907
eigenvalues EBANDS = -2148.01437803
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.45790427 eV
energy without entropy = -376.46956334 energy(sigma->0) = -376.46179063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1221539E-01 (-0.9787454E-03)
number of electron 183.9999917 magnetization
augmentation part 6.0240110 magnetization
Broyden mixing:
rms(total) = 0.99168E-02 rms(broyden)= 0.99096E-02
rms(prec ) = 0.14919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6187
3.8842 2.5173 1.8374 1.0255 1.0255 1.1511 1.1511 0.9881 0.9881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15212.38915585
-Hartree energ DENC = -21559.63854545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.02301014
PAW double counting = 18416.82522201 -18271.96224858
entropy T*S EENTRO = 0.01165582
eigenvalues EBANDS = -2134.36007505
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.47011967 eV
energy without entropy = -376.48177549 energy(sigma->0) = -376.47400494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1013739E-01 (-0.3300669E-03)
number of electron 183.9999917 magnetization
augmentation part 6.0237208 magnetization
Broyden mixing:
rms(total) = 0.66089E-02 rms(broyden)= 0.66057E-02
rms(prec ) = 0.92966E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7307
5.0542 2.5690 2.3891 1.0936 1.0936 1.1327 1.1327 0.9665 0.9380 0.9380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15212.38915585
-Hartree energ DENC = -21568.99927234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.08278266
PAW double counting = 18406.66361202 -18261.79464841
entropy T*S EENTRO = 0.01165087
eigenvalues EBANDS = -2125.07524329
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.48025706 eV
energy without entropy = -376.49190792 energy(sigma->0) = -376.48414068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8100733E-02 (-0.1443591E-03)
number of electron 183.9999917 magnetization
augmentation part 6.0232159 magnetization
Broyden mixing:
rms(total) = 0.42917E-02 rms(broyden)= 0.42890E-02
rms(prec ) = 0.58861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7637
5.8173 2.7311 2.4120 1.1829 1.1468 1.1468 0.9375 1.0058 1.0058 1.0075
1.0075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15212.38915585
-Hartree energ DENC = -21574.21650705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.11266070
PAW double counting = 18408.90554356 -18264.03562032
entropy T*S EENTRO = 0.01165500
eigenvalues EBANDS = -2119.89695113
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.48835779 eV
energy without entropy = -376.50001279 energy(sigma->0) = -376.49224279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7928052E-02 (-0.4512761E-04)
number of electron 183.9999917 magnetization
augmentation part 6.0236406 magnetization
Broyden mixing:
rms(total) = 0.31960E-02 rms(broyden)= 0.31952E-02
rms(prec ) = 0.42392E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8292
6.2023 3.1048 2.4146 1.9878 1.0677 1.0677 1.0976 1.0976 0.9821 0.9821
0.9731 0.9731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15212.38915585
-Hartree energ DENC = -21576.02525568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.10587387
PAW double counting = 18413.31851702 -18268.44668033
entropy T*S EENTRO = 0.01165372
eigenvalues EBANDS = -2118.09125589
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.49628584 eV
energy without entropy = -376.50793956 energy(sigma->0) = -376.50017041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8642467E-02 (-0.6826078E-04)
number of electron 183.9999917 magnetization
augmentation part 6.0234028 magnetization
Broyden mixing:
rms(total) = 0.20427E-02 rms(broyden)= 0.20416E-02
rms(prec ) = 0.25930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8382
6.7613 3.2869 2.2882 2.2882 1.2475 1.2475 1.0530 1.0530 0.9578 0.9578
0.9507 0.9507 0.8547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15212.38915585
-Hartree energ DENC = -21577.23914769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.09704490
PAW double counting = 18421.35758472 -18276.48565631
entropy T*S EENTRO = 0.01165328
eigenvalues EBANDS = -2116.87726865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.50492831 eV
energy without entropy = -376.51658158 energy(sigma->0) = -376.50881273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2452257E-02 (-0.1013168E-04)
number of electron 183.9999917 magnetization
augmentation part 6.0232488 magnetization
Broyden mixing:
rms(total) = 0.17553E-02 rms(broyden)= 0.17549E-02
rms(prec ) = 0.21285E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8497
7.0458 3.6264 2.3837 2.3837 1.0751 1.0751 1.2088 1.2088 1.0833 1.0833
0.9406 0.9406 0.9202 0.9202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15212.38915585
-Hartree energ DENC = -21577.62958823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.09353388
PAW double counting = 18421.33880957 -18276.46654896
entropy T*S EENTRO = 0.01165401
eigenvalues EBANDS = -2116.48610227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.50738056 eV
energy without entropy = -376.51903457 energy(sigma->0) = -376.51126523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2156874E-02 (-0.1230493E-04)
number of electron 183.9999917 magnetization
augmentation part 6.0232326 magnetization
Broyden mixing:
rms(total) = 0.91203E-03 rms(broyden)= 0.91101E-03
rms(prec ) = 0.11965E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8534
7.4637 3.8361 2.4305 2.4305 1.0478 1.0478 1.1778 1.1778 1.1783 1.1783
1.0631 0.9418 0.9418 0.9425 0.9425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15212.38915585
-Hartree energ DENC = -21577.92785182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.09082475
PAW double counting = 18421.67330797 -18276.80134210
entropy T*S EENTRO = 0.01165368
eigenvalues EBANDS = -2116.18699136
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.50953744 eV
energy without entropy = -376.52119112 energy(sigma->0) = -376.51342200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1029448E-02 (-0.3552547E-05)
number of electron 183.9999917 magnetization
augmentation part 6.0232222 magnetization
Broyden mixing:
rms(total) = 0.92428E-03 rms(broyden)= 0.92399E-03
rms(prec ) = 0.10917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9142
7.8814 4.4902 2.5827 2.5827 1.6984 1.0512 1.0512 1.2459 1.2459 1.0707
1.0707 0.9054 0.9714 0.9714 0.9041 0.9041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15212.38915585
-Hartree energ DENC = -21578.08504990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.08962860
PAW double counting = 18420.92885833 -18276.05688595
entropy T*S EENTRO = 0.01165403
eigenvalues EBANDS = -2116.02963344
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.51056689 eV
energy without entropy = -376.52222091 energy(sigma->0) = -376.51445156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.9181855E-03 (-0.4099959E-05)
number of electron 183.9999917 magnetization
augmentation part 6.0232250 magnetization
Broyden mixing:
rms(total) = 0.44236E-03 rms(broyden)= 0.44217E-03
rms(prec ) = 0.55477E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9384
8.2278 4.9777 2.5761 2.5761 1.9924 1.1115 1.1115 1.1991 1.1991 1.0743
1.0743 1.0610 1.0610 0.9420 0.9420 0.9134 0.9134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15212.38915585
-Hartree energ DENC = -21578.15490384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.08763101
PAW double counting = 18419.98814587 -18275.11615796
entropy T*S EENTRO = 0.01165389
eigenvalues EBANDS = -2115.95871548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.51148507 eV
energy without entropy = -376.52313896 energy(sigma->0) = -376.51536970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.3134687E-03 (-0.1493841E-05)
number of electron 183.9999917 magnetization
augmentation part 6.0231980 magnetization
Broyden mixing:
rms(total) = 0.43418E-03 rms(broyden)= 0.43384E-03
rms(prec ) = 0.49784E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9360
8.3394 5.2727 2.7616 2.6362 2.1371 1.1067 1.1067 1.2496 1.2496 1.0302
1.0302 1.0543 1.0543 1.0448 1.0448 0.8927 0.9184 0.9184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15212.38915585
-Hartree energ DENC = -21578.19502183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.08775048
PAW double counting = 18420.13298971 -18275.26114646
entropy T*S EENTRO = 0.01165373
eigenvalues EBANDS = -2115.91888561
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.51179854 eV
energy without entropy = -376.52345227 energy(sigma->0) = -376.51568312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1846422E-03 (-0.5517288E-06)
number of electron 183.9999917 magnetization
augmentation part 6.0232199 magnetization
Broyden mixing:
rms(total) = 0.21599E-03 rms(broyden)= 0.21591E-03
rms(prec ) = 0.26616E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9306
8.5291 5.4549 3.0531 2.4759 2.2627 1.1240 1.1240 1.3376 1.2348 1.2348
1.1286 1.1286 0.9971 0.9971 0.9221 0.9261 0.9261 0.9119 0.9119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15212.38915585
-Hartree energ DENC = -21578.21139253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.08753182
PAW double counting = 18419.66339626 -18274.79159170
entropy T*S EENTRO = 0.01165381
eigenvalues EBANDS = -2115.90244227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.51198318 eV
energy without entropy = -376.52363699 energy(sigma->0) = -376.51586779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8009875E-04 (-0.3560404E-06)
number of electron 183.9999917 magnetization
augmentation part 6.0232180 magnetization
Broyden mixing:
rms(total) = 0.14137E-03 rms(broyden)= 0.14123E-03
rms(prec ) = 0.18059E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9583
8.5354 5.8466 3.4097 2.5659 2.3265 1.1365 1.1365 1.3887 1.3887 1.3896
1.1959 1.1959 1.0441 1.0441 0.9147 0.9147 0.9707 0.9707 0.9172 0.8735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15212.38915585
-Hartree energ DENC = -21578.22818296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.08773679
PAW double counting = 18419.67441413 -18274.80261473
entropy T*S EENTRO = 0.01165382
eigenvalues EBANDS = -2115.88593177
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.51206328 eV
energy without entropy = -376.52371710 energy(sigma->0) = -376.51594789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.7013427E-04 (-0.2236307E-06)
number of electron 183.9999917 magnetization
augmentation part 6.0232096 magnetization
Broyden mixing:
rms(total) = 0.71240E-04 rms(broyden)= 0.71211E-04
rms(prec ) = 0.97059E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9950
8.6822 6.2531 3.9202 2.5350 2.5350 2.0876 1.1324 1.1324 1.2834 1.2834
1.1804 1.1804 1.0278 1.0278 0.9301 0.9301 1.0350 1.0350 0.8849 0.9096
0.9096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15212.38915585
-Hartree energ DENC = -21578.23881345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.08784895
PAW double counting = 18419.66520256 -18274.79336459
entropy T*S EENTRO = 0.01165375
eigenvalues EBANDS = -2115.87552208
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.51213342 eV
energy without entropy = -376.52378716 energy(sigma->0) = -376.51601800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3108229E-04 (-0.1500266E-06)
number of electron 183.9999917 magnetization
augmentation part 6.0231996 magnetization
Broyden mixing:
rms(total) = 0.70911E-04 rms(broyden)= 0.70879E-04
rms(prec ) = 0.82512E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9737
8.6878 6.4505 4.1434 2.5820 2.5820 2.1451 1.1336 1.1336 1.2351 1.2351
1.0592 1.0592 1.2093 1.2093 1.0479 1.0479 0.9282 0.9282 0.9366 0.9366
0.8652 0.8652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15212.38915585
-Hartree energ DENC = -21578.24663042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.08786141
PAW double counting = 18419.77853389 -18274.90668234
entropy T*S EENTRO = 0.01165373
eigenvalues EBANDS = -2115.86776221
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.51216450 eV
energy without entropy = -376.52381823 energy(sigma->0) = -376.51604907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.9062005E-05 (-0.5529048E-07)
number of electron 183.9999917 magnetization
augmentation part 6.0231996 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15212.38915585
-Hartree energ DENC = -21578.24838693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.08780490
PAW double counting = 18419.80483321 -18274.93297253
entropy T*S EENTRO = 0.01165373
eigenvalues EBANDS = -2115.86596737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.51217356 eV
energy without entropy = -376.52382729 energy(sigma->0) = -376.51605814
--------------------------------------------------------------------------------------------------------
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 -57.4112 2 -57.4214 3 -57.9058 4 -57.7772 5 -57.5450
6 -57.9176 7 -92.9701 8 -93.3691 9 -93.0164 10 -93.4409
11 -92.8349 12 -93.1843 13 -93.6866 14 -93.3677 15 -93.0567
16 -92.9615 17 -79.3184 18 -79.5875 19 -80.3765 20 -80.1454
21 -79.3872 22 -79.8585 23 -80.2519 24 -80.1767 25 -72.0901
26 -72.3948 27 -72.0167 28 -72.1864 29 -72.4828 30 -72.4584
31 -41.6374 32 -41.5084 33 -43.3502 34 -41.1833 35 -41.1576
36 -41.2726 37 -41.7394 38 -41.7551 39 -41.6880 40 -44.6929
41 -44.6028 42 -39.8478 43 -40.2354 44 -39.6513 45 -39.9963
46 -39.6652 47 -39.8810 48 -42.9737 49 -42.9909 50 -41.4168
51 -42.0132 52 -41.8859 53 -41.8641 54 -43.4772 55 -41.4495
56 -40.9301 57 -40.4255 58 -41.5346 59 -41.5506 60 -41.4372
61 -44.5989 62 -44.6574 63 -40.1667 64 -39.9496 65 -40.0158
66 -40.0081 67 -39.7328 68 -40.0202 69 -43.0755 70 -43.0385
71 -43.1328 72 -43.1350
E-fermi : -4.5952 XC(G=0): -1.0296 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9439 2.00000
2 -24.8322 2.00000
3 -24.3796 2.00000
4 -24.3526 2.00000
5 -24.1422 2.00000
6 -24.0673 2.00000
7 -23.5404 2.00000
8 -23.4541 2.00000
9 -20.6496 2.00000
10 -20.5686 2.00000
11 -20.4956 2.00000
12 -20.0044 2.00000
13 -19.6725 2.00000
14 -18.4407 2.00000
15 -17.2150 2.00000
16 -17.1938 2.00000
17 -16.6585 2.00000
18 -16.6193 2.00000
19 -16.2460 2.00000
20 -15.9575 2.00000
21 -13.6845 2.00000
22 -13.6425 2.00000
23 -13.3969 2.00000
24 -13.3497 2.00000
25 -12.9159 2.00000
26 -12.8560 2.00000
27 -12.4523 2.00000
28 -12.3816 2.00000
29 -12.3402 2.00000
30 -12.2493 2.00000
31 -11.7725 2.00000
32 -11.5494 2.00000
33 -11.4965 2.00000
34 -11.4641 2.00000
35 -11.2687 2.00000
36 -11.2154 2.00000
37 -10.6646 2.00000
38 -10.4443 2.00000
39 -10.1603 2.00000
40 -10.0347 2.00000
41 -9.9912 2.00000
42 -9.9043 2.00000
43 -9.8763 2.00000
44 -9.7514 2.00000
45 -9.5960 2.00000
46 -9.5618 2.00000
47 -9.5385 2.00000
48 -9.3914 2.00000
49 -9.3594 2.00000
50 -9.2330 2.00000
51 -9.2205 2.00000
52 -9.1281 2.00000
53 -9.0498 2.00000
54 -8.9948 2.00000
55 -8.8427 2.00000
56 -8.7879 2.00000
57 -8.6823 2.00000
58 -8.5856 2.00000
59 -8.5119 2.00000
60 -8.4300 2.00000
61 -8.3025 2.00000
62 -8.2495 2.00000
63 -8.1891 2.00000
64 -8.1074 2.00000
65 -8.0586 2.00000
66 -7.8848 2.00000
67 -7.8332 2.00000
68 -7.7704 2.00000
69 -7.7286 2.00000
70 -7.7155 2.00000
71 -7.3861 2.00000
72 -7.3061 2.00000
73 -7.2717 2.00000
74 -7.2248 2.00000
75 -7.1793 2.00000
76 -7.1102 2.00000
77 -7.0842 2.00000
78 -6.9190 2.00000
79 -6.8167 2.00000
80 -6.6768 2.00000
81 -6.5752 2.00000
82 -6.4962 2.00000
83 -6.3763 2.00000
84 -6.2108 2.00000
85 -5.9309 2.00000
86 -5.7975 2.00000
87 -5.7542 2.00000
88 -5.6662 2.00000
89 -5.6095 2.00000
90 -5.5173 2.00000
91 -5.2106 2.00012
92 -4.7635 1.99988
93 -1.7847 -0.00000
94 -0.7902 -0.00000
95 -0.7135 -0.00000
96 -0.5170 -0.00000
97 -0.3681 -0.00000
98 -0.2453 -0.00000
99 -0.0716 -0.00000
100 -0.0026 -0.00000
101 0.0367 -0.00000
102 0.1249 -0.00000
103 0.1897 -0.00000
104 0.2038 -0.00000
105 0.2948 -0.00000
106 0.3430 -0.00000
107 0.3762 -0.00000
108 0.4220 -0.00000
109 0.4516 -0.00000
110 0.4738 -0.00000
111 0.5364 -0.00000
112 0.5644 -0.00000
113 0.6468 -0.00000
114 0.6716 -0.00000
115 0.6825 -0.00000
116 0.7050 -0.00000
117 0.7472 0.00000
118 0.7722 0.00000
119 0.7924 0.00000
120 0.8283 0.00000
121 0.8398 0.00000
122 0.8785 0.00000
123 0.9003 0.00000
124 0.9300 0.00000
125 0.9838 0.00000
126 1.0176 0.00000
127 1.0244 0.00000
128 1.0676 0.00000
129 1.0755 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
10.171 13.524 0.001 0.003 -0.001 -0.003 -0.010 0.002
13.524 17.982 0.001 0.004 -0.001 -0.004 -0.013 0.003
0.001 0.001 -4.306 0.002 -0.003 8.426 -0.003 0.006
0.003 0.004 0.002 -4.304 0.001 -0.003 8.422 -0.001
-0.001 -0.001 -0.003 0.001 -4.300 0.006 -0.001 8.413
-0.003 -0.004 8.426 -0.003 0.006 -18.620 0.005 -0.010
-0.010 -0.013 -0.003 8.422 -0.001 0.005 -18.613 0.002
0.002 0.003 0.006 -0.001 8.413 -0.010 0.002 -18.596
total augmentation occupancy for first ion, spin component: 1
7.407 -3.162 0.085 0.181 -0.012 0.013 0.029 -0.001
-3.162 1.377 -0.063 -0.146 0.016 -0.007 -0.016 0.001
0.085 -0.063 1.594 -0.006 -0.007 0.138 -0.004 0.006
0.181 -0.146 -0.006 1.601 0.018 -0.004 0.134 0.000
-0.012 0.016 -0.007 0.018 1.637 0.006 0.000 0.127
0.013 -0.007 0.138 -0.004 0.006 0.012 -0.001 0.001
0.029 -0.016 -0.004 0.134 0.000 -0.001 0.011 -0.000
-0.001 0.001 0.006 0.000 0.127 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 4328.26012 4664.51585 6219.60069 509.57931 -600.76862 1097.05794
Hartree 6318.13345 6818.86851 8441.25172 487.31149 -506.22359 1068.91802
E(xc) -720.75340 -721.65248 -721.36565 0.01629 -0.37373 -0.21811
Local -12627.37422-13480.12755-16633.99047 -998.21982 1082.90388 -2164.79879
n-local -60.52643 -56.45467 -56.61718 -2.33964 1.33730 0.43626
augment 10.51106 10.43502 9.02814 -0.10429 1.45140 -0.39016
Kinetic 2734.69404 2729.87764 2710.06174 11.89455 20.11073 -3.30647
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2926377 -21.7749455 -19.2682594 8.1378912 -1.5626254 -2.3013084
in kB -0.7641741 -3.8763693 -3.4301298 1.4487050 -0.2781781 -0.4096782
external PRESSURE = -2.6902244 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
-----------------------------------------------------------------------------------------------
0.117E+03 -.313E+02 -.107E+03 -.117E+03 0.302E+02 0.104E+03 -.620E+00 0.102E+01 0.317E+01 -.607E-05 -.429E-04 0.248E-04
0.683E+02 0.189E+03 0.276E+02 -.679E+02 -.186E+03 -.272E+02 -.391E+00 -.290E+01 -.342E+00 0.509E-04 0.483E-05 0.148E-06
0.163E+03 0.114E+03 0.272E+02 -.161E+03 -.111E+03 -.270E+02 -.176E+01 -.259E+01 -.208E+00 0.606E-04 0.477E-04 0.444E-05
-.186E+03 -.243E+02 -.643E+02 0.186E+03 0.235E+02 0.611E+02 -.437E+00 0.158E+01 0.310E+01 0.507E-05 0.165E-04 -.107E-03
0.513E+02 -.646E+02 -.153E+03 -.498E+02 0.659E+02 0.151E+03 -.383E+01 -.211E+01 -.202E-01 -.341E-04 0.602E-04 0.578E-04
0.547E+02 -.139E+03 -.568E+02 -.526E+02 0.137E+03 0.555E+02 -.202E+01 0.203E+01 0.140E+01 -.105E-04 -.126E-03 0.599E-04
0.968E+02 0.646E+02 0.755E+01 -.994E+02 -.657E+02 -.814E+01 0.250E+01 0.112E+01 0.734E+00 -.223E-04 -.877E-04 -.938E-04
0.131E+03 0.230E+02 -.151E+02 -.130E+03 -.258E+02 0.177E+02 -.542E+00 0.283E+01 -.257E+01 0.177E-04 0.502E-04 0.402E-04
-.123E+02 -.146E+03 -.186E+02 0.986E+01 0.146E+03 0.141E+02 0.195E+01 -.179E+00 0.396E+01 0.217E-03 0.121E-03 -.535E-05
-.804E+02 0.848E+02 0.920E+02 0.818E+02 -.859E+02 -.890E+02 -.954E+00 0.279E+01 -.294E+01 -.167E-04 0.457E-04 -.793E-04
0.891E+01 0.159E+03 -.954E+02 -.955E+01 -.162E+03 0.964E+02 0.641E+00 0.227E+01 -.967E+00 -.707E-04 0.271E-04 0.396E-04
-.948E+02 -.652E+02 -.299E+02 0.939E+02 0.662E+02 0.336E+02 -.143E+00 0.349E+00 -.466E+01 -.358E-04 0.528E-04 -.136E-03
-.459E+02 -.802E+02 -.506E+02 0.455E+02 0.809E+02 0.521E+02 0.975E-01 -.354E+00 -.170E+01 0.984E-05 -.900E-04 -.589E-04
-.194E+03 0.102E+03 0.617E+02 0.197E+03 -.106E+03 -.633E+02 -.315E+01 0.444E+01 0.199E+01 0.433E-04 -.109E-03 -.779E-04
0.419E+02 0.993E+02 0.864E+02 -.441E+02 -.100E+03 -.891E+02 0.223E+01 0.784E+00 0.299E+01 -.926E-05 0.339E-04 0.238E-04
0.629E+02 0.119E+03 -.947E+02 -.644E+02 -.119E+03 0.975E+02 0.118E+01 -.379E+00 -.301E+01 0.434E-04 -.325E-04 -.916E-04
-.606E+02 -.516E+02 0.274E+03 0.964E+02 0.463E+02 -.285E+03 -.359E+02 0.532E+01 0.111E+02 0.716E-04 -.169E-04 -.944E-04
0.122E+03 -.822E+02 -.152E+03 -.135E+03 0.837E+02 0.173E+03 0.111E+02 -.189E+01 -.202E+02 0.132E-03 -.344E-04 0.685E-04
0.794E+02 -.120E+03 0.245E+03 -.451E+02 0.113E+03 -.243E+03 -.344E+02 0.716E+01 -.245E+01 0.151E-03 -.174E-03 -.522E-04
0.251E+03 -.230E+03 -.531E+02 -.235E+03 0.264E+03 0.451E+02 -.156E+02 -.337E+02 0.803E+01 0.144E-03 -.512E-04 0.132E-03
0.544E+02 -.147E+02 0.225E+03 -.822E+02 -.754E+01 -.225E+03 0.284E+02 0.223E+02 0.664E+00 0.207E-04 -.318E-04 -.223E-03
-.256E+03 0.724E+02 -.233E+02 0.265E+03 -.768E+02 0.324E+02 -.774E+01 0.191E+01 -.966E+01 0.169E-04 -.142E-03 -.168E-03
-.734E+02 -.102E+03 0.256E+03 0.627E+02 0.693E+02 -.260E+03 0.110E+02 0.330E+02 0.374E+01 -.130E-04 -.231E-03 -.149E-03
-.291E+03 -.207E+03 0.104E+01 0.315E+03 0.203E+03 -.304E+02 -.244E+02 0.456E+01 0.292E+02 -.557E-04 -.229E-03 0.312E-04
-.173E+02 0.914E+02 -.331E+02 0.166E+02 -.949E+02 0.348E+02 0.122E+01 0.355E+01 -.218E+01 -.169E-04 -.175E-04 -.284E-04
0.881E+02 0.392E+02 -.213E+03 -.869E+02 -.546E+02 0.216E+03 -.157E+01 0.161E+02 -.346E+01 -.609E-04 0.134E-03 -.213E-04
-.442E+02 -.133E+03 0.155E+03 0.294E+02 0.137E+03 -.172E+03 0.177E+02 -.355E+01 0.193E+02 -.179E-04 0.103E-03 0.638E-06
-.437E+02 0.118E+03 0.104E+02 0.418E+02 -.118E+03 -.105E+02 0.172E+01 -.215E+00 -.129E+00 0.214E-04 -.993E-05 -.123E-04
-.853E+02 0.928E+02 -.209E+03 0.744E+02 -.983E+02 0.213E+03 0.118E+02 0.564E+01 -.332E+01 0.130E-03 -.340E-04 -.838E-04
-.762E+02 0.183E+03 0.103E+03 0.621E+02 -.184E+03 -.109E+03 0.141E+02 0.114E+01 0.608E+01 -.147E-04 0.187E-03 0.888E-04
0.467E+02 0.284E+02 -.732E+02 -.482E+02 -.311E+02 0.775E+02 0.144E+01 0.273E+01 -.429E+01 -.667E-05 -.563E-05 0.447E-04
0.119E+02 -.751E+02 -.428E+02 -.105E+02 0.799E+02 0.446E+02 -.140E+01 -.479E+01 -.179E+01 0.267E-05 0.310E-05 0.283E-04
0.467E+02 -.501E+02 0.788E+02 -.525E+02 0.537E+02 -.826E+02 0.590E+01 -.370E+01 0.388E+01 0.957E-05 -.688E-05 -.222E-04
0.294E+02 0.646E+02 -.497E+02 -.302E+02 -.669E+02 0.545E+02 0.721E+00 0.229E+01 -.482E+01 0.211E-04 -.667E-05 0.711E-05
-.327E+02 0.616E+02 0.340E+02 0.373E+02 -.634E+02 -.360E+02 -.465E+01 0.188E+01 0.195E+01 0.180E-04 -.148E-04 0.139E-05
0.520E+02 0.596E+02 0.417E+02 -.558E+02 -.613E+02 -.450E+02 0.385E+01 0.171E+01 0.329E+01 0.277E-04 -.512E-05 -.422E-05
0.741E+02 0.144E+02 0.473E+02 -.781E+02 -.138E+02 -.511E+02 0.392E+01 -.585E+00 0.369E+01 0.117E-04 0.267E-05 -.172E-04
0.591E+02 0.405E+02 -.477E+02 -.613E+02 -.423E+02 0.522E+02 0.226E+01 0.173E+01 -.452E+01 0.518E-05 0.116E-04 0.314E-04
0.552E+01 0.683E+02 0.278E+02 -.229E+01 -.723E+02 -.295E+02 -.323E+01 0.397E+01 0.171E+01 0.222E-04 0.146E-05 -.164E-04
0.674E+02 -.587E+02 0.944E+02 -.720E+02 0.625E+02 -.100E+03 0.464E+01 -.381E+01 0.571E+01 0.322E-04 -.314E-04 -.132E-04
0.115E+03 0.222E+01 -.458E+02 -.122E+03 -.424E+01 0.492E+02 0.728E+01 0.205E+01 -.341E+01 0.782E-04 0.137E-04 0.693E-05
0.105E+02 -.317E+02 0.511E+02 -.119E+02 0.319E+02 -.536E+02 -.104E+01 -.650E+00 0.272E+01 0.357E-04 0.173E-04 -.188E-05
0.574E+01 -.616E+02 -.366E+02 -.552E+01 0.635E+02 0.383E+02 -.290E+00 -.213E+01 -.174E+01 0.213E-04 0.192E-04 0.124E-04
-.169E+02 0.140E+02 -.959E+01 0.184E+02 -.142E+02 0.106E+02 -.202E+01 0.530E+00 -.174E+01 -.164E-04 -.550E-05 -.142E-04
-.678E+01 0.354E+02 0.464E+02 0.672E+01 -.363E+02 -.477E+02 -.557E+00 0.158E+01 0.210E+01 -.635E-05 0.370E-05 -.221E-05
0.288E+02 0.622E+02 -.747E+01 -.309E+02 -.646E+02 0.655E+01 0.195E+01 0.222E+01 0.103E+01 0.996E-06 -.779E-05 -.109E-04
-.174E+02 0.397E+02 -.336E+02 0.200E+02 -.409E+02 0.347E+02 -.253E+01 0.128E+01 -.123E+01 -.133E-04 0.783E-05 -.246E-04
0.850E+02 -.222E+02 -.305E+02 -.915E+02 0.245E+02 0.295E+02 0.656E+01 -.253E+01 0.860E+00 0.245E-04 0.573E-05 0.166E-04
-.190E+02 -.451E+02 -.783E+02 0.224E+02 0.491E+02 0.826E+02 -.316E+01 -.432E+01 -.459E+01 -.310E-04 0.865E-05 -.321E-04
-.554E+02 -.386E+02 0.949E+01 0.595E+02 0.401E+02 -.902E+01 -.499E+01 -.145E+01 -.116E+01 -.397E-04 0.952E-05 -.289E-04
0.851E+01 -.722E+02 -.294E+01 -.555E+01 0.720E+02 0.179E+01 0.337E+00 -.160E+01 -.138E+00 0.175E-04 0.760E-05 -.791E-05
-.219E+02 -.154E+02 -.808E+02 0.207E+02 0.158E+02 0.860E+02 0.180E+01 -.878E-01 -.498E+01 -.858E-05 0.940E-05 0.264E-04
-.992E+02 0.433E+01 -.107E+02 0.105E+03 -.493E+01 0.104E+02 -.559E+01 0.400E+00 0.797E-01 -.440E-05 -.443E-05 -.182E-04
-.265E+02 -.509E+02 0.956E+02 0.292E+02 0.562E+02 -.101E+03 -.269E+01 -.531E+01 0.541E+01 -.158E-04 -.440E-04 -.114E-04
-.286E+00 -.310E+02 -.829E+02 0.794E+00 0.330E+02 0.879E+02 -.307E+00 -.194E+01 -.515E+01 -.150E-04 0.198E-04 0.345E-04
0.965E+01 0.323E+02 -.396E+02 -.106E+02 -.349E+02 0.402E+02 -.353E+00 0.441E+01 0.578E-01 -.490E-05 -.113E-04 0.892E-05
0.535E+02 -.339E+02 -.582E+01 -.545E+02 0.339E+02 0.576E+01 0.300E+01 -.141E+01 0.185E+01 -.235E-04 0.161E-04 0.816E-05
0.139E+02 -.806E+02 0.141E+02 -.140E+02 0.851E+02 -.161E+02 0.350E+00 -.477E+01 0.203E+01 -.154E-04 -.316E-04 0.130E-04
0.636E+01 -.369E+02 -.713E+02 -.624E+01 0.376E+02 0.765E+02 -.356E-01 -.721E+00 -.524E+01 -.527E-05 -.154E-04 0.561E-04
0.626E+02 -.139E+02 0.154E+01 -.670E+02 0.116E+02 -.265E+01 0.474E+01 0.212E+01 0.109E+01 -.278E-04 -.253E-04 0.452E-05
-.270E+02 -.846E+02 0.920E+02 0.283E+02 0.906E+02 -.973E+02 -.137E+01 -.599E+01 0.547E+01 -.135E-04 -.743E-04 -.159E-04
-.345E+02 -.812E+02 -.810E+02 0.347E+02 0.863E+02 0.878E+02 -.131E+00 -.495E+01 -.671E+01 -.863E-05 -.539E-04 0.642E-05
-.445E+02 0.142E+02 0.541E+02 0.451E+02 -.144E+02 -.573E+02 -.562E+00 0.154E+00 0.308E+01 0.101E-04 0.455E-05 -.147E-04
-.722E+02 0.300E+02 -.179E+02 0.748E+02 -.312E+02 0.197E+02 -.243E+01 0.899E+00 -.179E+01 -.630E-05 -.116E-04 -.125E-04
0.340E+02 0.461E+02 0.112E+01 -.364E+02 -.474E+02 -.149E+00 0.257E+01 0.137E+01 -.923E+00 -.152E-04 0.982E-07 0.308E-05
0.410E+01 0.811E+00 0.535E+02 -.468E+01 0.107E+01 -.560E+02 0.578E+00 -.180E+01 0.252E+01 0.533E-05 0.141E-04 0.877E-06
0.306E+02 -.407E+01 -.310E+02 -.327E+02 0.598E+01 0.313E+02 0.220E+01 -.205E+01 -.545E+00 0.254E-05 -.145E-05 -.159E-04
0.159E+02 0.589E+02 -.244E+02 -.170E+02 -.617E+02 0.247E+02 0.119E+01 0.282E+01 -.336E+00 0.989E-05 0.315E-05 -.353E-04
-.257E+02 -.542E+02 -.582E+02 0.265E+02 0.605E+02 0.600E+02 -.811E+00 -.671E+01 -.182E+01 0.161E-04 0.770E-05 -.189E-05
-.777E+02 0.557E+02 -.475E+02 0.827E+02 -.591E+02 0.490E+02 -.552E+01 0.373E+01 -.176E+01 0.201E-04 -.457E-06 -.181E-04
-.710E+02 0.119E+02 0.654E+02 0.761E+02 -.104E+02 -.702E+02 -.513E+01 -.152E+01 0.476E+01 0.181E-05 0.419E-04 0.990E-05
-.355E+02 0.845E+02 -.309E+02 0.373E+02 -.899E+02 0.350E+02 -.190E+01 0.547E+01 -.414E+01 -.146E-04 0.483E-04 0.841E-05
-----------------------------------------------------------------------------------------------
0.233E+02 -.524E+02 -.282E+02 -.178E-12 0.284E-12 0.128E-12 -.232E+02 0.524E+02 0.282E+02 0.853E-03 -.656E-03 -.922E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.78363 10.49679 5.17901 0.045782 -0.091780 0.007517
8.38435 7.88204 4.46765 0.014326 0.045958 0.040253
4.47950 9.06661 3.70535 0.017511 -0.000229 0.022559
19.63303 12.91663 7.01168 -1.127657 0.801054 -0.092192
17.12244 11.66738 7.96977 -2.343296 -0.842395 -2.100481
17.53333 15.51982 6.98460 0.142944 -0.107775 0.079660
8.38139 9.75124 4.55215 -0.058091 -0.000746 0.148094
5.41105 10.66674 3.97258 -0.158273 0.042441 0.004531
11.00081 10.66245 5.67341 -0.443428 0.064794 -0.529346
13.30352 9.26367 5.10304 0.499258 1.698185 0.106529
11.52085 8.32333 7.56710 0.003321 -0.428856 -0.011682
18.36880 11.62405 6.58207 -1.095693 1.302436 -0.956587
19.09597 14.60602 6.30486 -0.302054 0.349985 -0.170799
18.79220 8.45054 6.22201 0.166675 0.909963 0.374925
16.76851 6.47313 5.18063 0.058810 0.062298 0.222970
16.65681 7.35602 8.13258 -0.317052 0.192142 -0.223320
8.79791 10.36810 3.07636 -0.138708 0.021817 -0.010768
9.43987 10.26129 5.71791 -1.188351 -0.353000 0.359869
6.15672 11.21242 2.57554 -0.074090 0.015909 -0.073960
4.34825 11.87572 4.39793 -0.163031 0.044490 -0.041681
17.53513 11.82987 5.10136 0.686401 0.045107 0.808289
18.77747 10.08289 6.64670 0.870610 -2.564533 -0.550863
18.83722 14.37382 4.66169 0.285478 -0.055465 0.077742
20.39728 15.64704 6.46645 -0.140541 -0.084263 -0.149936
11.90379 9.26508 6.15642 0.496567 0.065449 -0.476676
10.72859 9.11888 8.86428 -0.333440 0.711951 0.321070
13.05780 11.11514 4.40457 2.873212 0.213321 2.394054
17.37179 7.49014 6.52114 -0.214262 -0.159981 -0.173145
17.74103 7.72261 9.39731 0.921561 0.091547 0.607722
17.79873 5.20840 4.59534 0.032389 0.065388 0.136378
6.47567 9.92040 6.06546 -0.101844 -0.003898 0.019754
7.07309 11.49957 5.53885 -0.061147 -0.002370 -0.026776
8.05501 10.81998 2.61935 0.071521 -0.037250 0.048897
8.22778 7.42134 5.45527 -0.011773 0.019948 -0.024582
9.33939 7.50372 4.06821 -0.046123 0.059544 0.008458
7.58428 7.54127 3.79294 0.006249 -0.059632 -0.010208
3.68559 9.19379 2.95866 -0.097378 -0.039707 -0.081785
4.01431 8.72348 4.64353 -0.009558 0.001944 -0.015398
5.14687 8.26317 3.35835 -0.003597 0.024188 -0.010751
5.59229 11.65156 1.91897 0.025826 0.000114 0.000442
3.50531 11.60746 4.79372 -0.021622 0.026640 -0.000005
11.38955 11.08418 4.23790 -2.449719 -0.435131 0.138719
11.19249 11.86620 6.60989 -0.066174 -0.240780 -0.032194
14.48740 8.95533 6.07322 -0.498409 0.364221 -0.749903
13.57395 8.32246 3.87033 -0.618590 0.670553 0.803347
10.59153 7.26941 7.09614 -0.146094 -0.211876 0.101746
12.76164 7.71771 8.13898 0.049559 0.083822 -0.150842
9.78556 9.49058 8.72957 0.021253 -0.231921 -0.124198
11.19642 9.75398 9.51706 0.206305 -0.283274 -0.208535
14.09552 11.38321 4.64771 -0.954652 0.120008 -0.692356
12.02055 11.98318 5.15838 3.296055 -1.867073 -1.290204
19.26798 12.94312 8.05441 0.656191 0.272335 0.237391
20.71740 12.83665 6.98537 0.220363 -0.193346 -0.244097
17.88305 12.48116 4.45621 -0.001285 -0.032544 0.408892
17.20465 12.06264 8.98690 0.200307 0.135008 -0.180102
17.18079 10.49151 7.96495 -1.296862 1.898953 0.646436
16.12456 12.11436 7.38946 1.980931 -1.425956 1.793067
17.47967 16.53998 6.54306 0.240906 -0.307525 0.015491
17.55810 15.66692 8.08072 0.076137 -0.083744 -0.093975
16.54939 15.06190 6.75474 0.417613 -0.180250 -0.019195
19.00258 15.09937 4.03607 -0.016813 -0.017947 0.205162
20.38669 16.20944 7.25369 0.038745 0.137431 0.064194
19.05320 8.34702 4.76344 0.062846 -0.053256 -0.118736
19.93608 7.99631 7.04730 0.120845 -0.264692 -0.045301
15.51120 5.81398 5.66764 0.164413 0.139696 0.047250
16.51086 7.32643 3.99352 0.003447 0.074427 -0.029938
15.57672 8.36987 8.37778 0.052485 -0.136477 -0.245361
16.10260 5.97459 8.27724 0.112877 0.034331 -0.040718
17.86943 8.70798 9.65528 -0.060010 -0.399431 -0.007656
18.57393 7.16944 9.64887 -0.482931 0.302840 -0.224023
18.53808 5.42984 3.93039 -0.039111 0.007356 0.030696
18.08141 4.43371 5.19612 -0.058065 0.079514 -0.053828
-----------------------------------------------------------------------------------
total drift: 0.047762 0.005481 -0.021767
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -376.5121735607 eV
energy without entropy= -376.5238272880 energy(sigma->0) = -376.51605814
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.673 1.507 0.013 2.193
2 0.672 1.503 0.017 2.191
3 0.672 1.506 0.017 2.195
4 0.674 1.485 0.014 2.173
5 0.664 1.437 0.014 2.115
6 0.669 1.474 0.017 2.160
7 0.670 0.966 0.334 1.970
8 0.674 0.970 0.324 1.969
9 0.675 0.986 0.315 1.976
10 0.679 0.874 0.174 1.727
11 0.679 0.990 0.243 1.912
12 0.667 0.962 0.348 1.977
13 0.667 0.921 0.297 1.885
14 0.672 0.946 0.258 1.876
15 0.678 0.966 0.225 1.869
16 0.680 0.980 0.238 1.898
17 1.244 2.947 0.010 4.202
18 1.243 2.980 0.006 4.229
19 1.242 2.952 0.010 4.204
20 1.245 2.945 0.011 4.201
21 1.244 2.926 0.009 4.180
22 1.235 2.988 0.005 4.227
23 1.241 2.949 0.010 4.200
24 1.246 2.941 0.011 4.198
25 0.974 2.203 0.007 3.183
26 0.966 2.228 0.014 3.207
27 1.057 1.911 0.010 2.978
28 0.974 2.176 0.006 3.156
29 0.961 2.233 0.013 3.207
30 0.964 2.228 0.014 3.206
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.165
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.140 0.001 0.000 0.141
43 0.146 0.001 0.000 0.147
44 0.143 0.001 0.000 0.144
45 0.140 0.001 0.000 0.141
46 0.154 0.001 0.000 0.154
47 0.151 0.001 0.000 0.151
48 0.160 0.004 0.000 0.164
49 0.159 0.004 0.000 0.163
50 0.148 0.003 0.000 0.151
51 0.101 0.001 0.000 0.103
52 0.159 0.002 0.000 0.162
53 0.160 0.002 0.000 0.163
54 0.149 0.006 0.000 0.155
55 0.161 0.002 0.000 0.164
56 0.148 0.002 0.000 0.150
57 0.138 0.001 0.000 0.139
58 0.159 0.002 0.000 0.161
59 0.161 0.002 0.000 0.163
60 0.159 0.002 0.000 0.161
61 0.153 0.006 0.000 0.159
62 0.156 0.006 0.000 0.162
63 0.153 0.001 0.000 0.153
64 0.153 0.001 0.000 0.154
65 0.150 0.001 0.000 0.151
66 0.152 0.001 0.000 0.152
67 0.150 0.001 0.000 0.151
68 0.151 0.001 0.000 0.152
69 0.158 0.004 0.000 0.162
70 0.157 0.004 0.000 0.161
71 0.161 0.004 0.000 0.165
72 0.160 0.004 0.000 0.165
--------------------------------------------------
tot 33.04 55.18 2.99 91.21
total amount of memory used by VASP MPI-rank0 563032. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8000. 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): 651.029
User time (sec): 585.096
System time (sec): 65.933
Elapsed time (sec): 653.026
Maximum memory used (kb): 1292248.
Average memory used (kb): N/A
Minor page faults: 362967
Major page faults: 0
Voluntary context switches: 11202