./iterations/neb0_image03_iter20_OUTCAR.out output for 3: 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 02:24:00
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 0.208 0.528 0.314- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.260 0.398 0.265- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.129 0.457 0.215- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.653 0.638 0.499- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.556 0.580 0.500- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.603 0.775 0.499- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.262 0.491 0.272- 17 1.65 18 1.65 2 1.87 1 1.89
8 0.161 0.537 0.233- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.353 0.540 0.348- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.442 0.476 0.349- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.367 0.423 0.473- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.613 0.574 0.451- 22 1.65 21 1.65 5 1.87 4 1.88
13 0.650 0.724 0.454- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.643 0.421 0.447- 64 1.49 63 1.50 22 1.64 28 1.74
15 0.578 0.320 0.377- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.573 0.366 0.572- 68 1.49 67 1.49 29 1.71 28 1.77
17 0.274 0.524 0.174- 33 0.98 7 1.65
18 0.302 0.512 0.343- 9 1.65 7 1.65
19 0.186 0.563 0.139- 40 0.97 8 1.68
20 0.126 0.598 0.260- 41 0.97 8 1.67
21 0.611 0.582 0.341- 54 0.98 12 1.65
22 0.633 0.499 0.475- 14 1.64 12 1.65
23 0.646 0.713 0.343- 61 0.97 13 1.68
24 0.698 0.766 0.469- 62 0.97 13 1.67
25 0.388 0.478 0.390- 10 1.74 9 1.75 11 1.76
26 0.338 0.461 0.558- 49 1.02 48 1.02 11 1.73
27 0.464 0.556 0.355- 51 1.02 50 1.02 10 1.73
28 0.598 0.369 0.465- 14 1.74 15 1.75 16 1.77
29 0.608 0.384 0.659- 69 1.02 70 1.02 16 1.71
30 0.613 0.257 0.339- 72 1.02 71 1.02 15 1.73
31 0.196 0.500 0.373- 1 1.10
32 0.216 0.579 0.338- 1 1.10
33 0.249 0.544 0.144- 17 0.98
34 0.254 0.375 0.331- 2 1.10
35 0.291 0.379 0.238- 2 1.10
36 0.233 0.381 0.221- 2 1.10
37 0.103 0.463 0.165- 3 1.10
38 0.114 0.439 0.277- 3 1.10
39 0.152 0.417 0.192- 3 1.10
40 0.167 0.586 0.096- 19 0.97
41 0.097 0.585 0.286- 20 0.97
42 0.369 0.560 0.259- 9 1.49
43 0.352 0.599 0.409- 9 1.49
44 0.466 0.424 0.402- 10 1.50
45 0.444 0.459 0.252- 10 1.49
46 0.336 0.374 0.432- 11 1.49
47 0.407 0.389 0.512- 11 1.49
48 0.307 0.478 0.547- 26 1.02
49 0.354 0.492 0.602- 26 1.02
50 0.487 0.571 0.309- 27 1.02
51 0.470 0.578 0.415- 27 1.02
52 0.648 0.639 0.572- 4 1.10
53 0.687 0.619 0.486- 4 1.10
54 0.623 0.624 0.319- 21 0.98
55 0.556 0.570 0.572- 5 1.10
56 0.534 0.543 0.468- 5 1.10
57 0.542 0.630 0.489- 5 1.10
58 0.602 0.825 0.469- 6 1.10
59 0.605 0.780 0.571- 6 1.10
60 0.571 0.751 0.483- 6 1.10
61 0.654 0.751 0.305- 23 0.97
62 0.698 0.801 0.514- 24 0.97
63 0.655 0.416 0.350- 14 1.50
64 0.683 0.401 0.502- 14 1.49
65 0.537 0.288 0.410- 15 1.49
66 0.570 0.363 0.297- 15 1.49
67 0.536 0.415 0.578- 16 1.49
68 0.556 0.296 0.583- 16 1.49
69 0.615 0.433 0.674- 29 1.02
70 0.636 0.355 0.672- 29 1.02
71 0.638 0.268 0.295- 30 1.02
72 0.623 0.219 0.381- 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)
0.207701690 0.528234740 0.314020490
0.259637880 0.398059180 0.265245470
0.129445530 0.457015750 0.215286940
0.652545840 0.637649110 0.498625540
0.556096510 0.579938050 0.500164370
0.602575880 0.774702940 0.498504160
0.261616870 0.491235990 0.272242180
0.161007670 0.536704710 0.233040170
0.353086370 0.540435780 0.348338840
0.442179640 0.475865380 0.348896800
0.367444700 0.423333860 0.472725650
0.613096490 0.573783290 0.450771520
0.650149230 0.724233030 0.453740130
0.643368300 0.421179070 0.447217640
0.578430020 0.319826740 0.376785970
0.573339950 0.365624720 0.571952400
0.274169390 0.524222860 0.174369810
0.301637790 0.511513150 0.343104480
0.185526020 0.562546440 0.138751430
0.125689560 0.597848040 0.260057920
0.610602510 0.582092450 0.341124710
0.632810710 0.499073260 0.475003790
0.645988920 0.713453430 0.343278170
0.697787200 0.765632890 0.469439870
0.387802870 0.477541080 0.389987820
0.338302030 0.461122210 0.558135940
0.463990070 0.555699660 0.354793870
0.597995770 0.368884560 0.465054210
0.608473970 0.384377900 0.658503220
0.613429720 0.256990630 0.339335810
0.196078540 0.499621540 0.372508110
0.215550270 0.579080520 0.338162980
0.248691390 0.544476960 0.143625320
0.254479640 0.375038350 0.331054590
0.291350650 0.379020690 0.238482900
0.232862600 0.380978710 0.220523000
0.102932690 0.463238950 0.165228250
0.113901560 0.439297190 0.277474850
0.151844360 0.417200410 0.191686100
0.166994310 0.585656040 0.095601660
0.097289500 0.585486440 0.286049240
0.369485470 0.560464550 0.258500680
0.351947090 0.599338020 0.409417300
0.466263540 0.423622630 0.401552440
0.444341160 0.458531330 0.252097760
0.335979580 0.374186180 0.432419460
0.406916380 0.389072550 0.511964700
0.306689280 0.477616970 0.547155900
0.354286200 0.491551920 0.602084650
0.487096160 0.570568680 0.309204600
0.469775830 0.577886850 0.414743690
0.648390230 0.639126370 0.571702660
0.686611840 0.618882940 0.486163810
0.623025570 0.624364670 0.319228840
0.556137440 0.570041950 0.572347130
0.534211050 0.542791200 0.468319020
0.541550530 0.629799550 0.489057100
0.601804810 0.825123400 0.469092520
0.604615890 0.780238550 0.571447980
0.570509760 0.750564060 0.483328720
0.653885160 0.750879840 0.305296570
0.698106710 0.800688890 0.514087580
0.654849180 0.416093360 0.350396640
0.682514180 0.400787400 0.501927820
0.536649260 0.287773670 0.409594540
0.570259770 0.362584220 0.297200450
0.536080850 0.415000300 0.578038160
0.556142950 0.296136030 0.583461200
0.615093240 0.432978030 0.673588470
0.635556000 0.355332910 0.671826610
0.638038810 0.268123230 0.295091940
0.622959340 0.219235990 0.380572890
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)
0.20770169 0.52823474 0.31402049
0.25963788 0.39805918 0.26524547
0.12944553 0.45701575 0.21528694
0.65254584 0.63764911 0.49862554
0.55609651 0.57993805 0.50016437
0.60257588 0.77470294 0.49850416
0.26161687 0.49123599 0.27224218
0.16100767 0.53670471 0.23304017
0.35308637 0.54043578 0.34833884
0.44217964 0.47586538 0.34889680
0.36744470 0.42333386 0.47272565
0.61309649 0.57378329 0.45077152
0.65014923 0.72423303 0.45374013
0.64336830 0.42117907 0.44721764
0.57843002 0.31982674 0.37678597
0.57333995 0.36562472 0.57195240
0.27416939 0.52422286 0.17436981
0.30163779 0.51151315 0.34310448
0.18552602 0.56254644 0.13875143
0.12568956 0.59784804 0.26005792
0.61060251 0.58209245 0.34112471
0.63281071 0.49907326 0.47500379
0.64598892 0.71345343 0.34327817
0.69778720 0.76563289 0.46943987
0.38780287 0.47754108 0.38998782
0.33830203 0.46112221 0.55813594
0.46399007 0.55569966 0.35479387
0.59799577 0.36888456 0.46505421
0.60847397 0.38437790 0.65850322
0.61342972 0.25699063 0.33933581
0.19607854 0.49962154 0.37250811
0.21555027 0.57908052 0.33816298
0.24869139 0.54447696 0.14362532
0.25447964 0.37503835 0.33105459
0.29135065 0.37902069 0.23848290
0.23286260 0.38097871 0.22052300
0.10293269 0.46323895 0.16522825
0.11390156 0.43929719 0.27747485
0.15184436 0.41720041 0.19168610
0.16699431 0.58565604 0.09560166
0.09728950 0.58548644 0.28604924
0.36948547 0.56046455 0.25850068
0.35194709 0.59933802 0.40941730
0.46626354 0.42362263 0.40155244
0.44434116 0.45853133 0.25209776
0.33597958 0.37418618 0.43241946
0.40691638 0.38907255 0.51196470
0.30668928 0.47761697 0.54715590
0.35428620 0.49155192 0.60208465
0.48709616 0.57056868 0.30920460
0.46977583 0.57788685 0.41474369
0.64839023 0.63912637 0.57170266
0.68661184 0.61888294 0.48616381
0.62302557 0.62436467 0.31922884
0.55613744 0.57004195 0.57234713
0.53421105 0.54279120 0.46831902
0.54155053 0.62979955 0.48905710
0.60180481 0.82512340 0.46909252
0.60461589 0.78023855 0.57144798
0.57050976 0.75056406 0.48332872
0.65388516 0.75087984 0.30529657
0.69810671 0.80068889 0.51408758
0.65484918 0.41609336 0.35039664
0.68251418 0.40078740 0.50192782
0.53664926 0.28777367 0.40959454
0.57025977 0.36258422 0.29720045
0.53608085 0.41500030 0.57803816
0.55614295 0.29613603 0.58346120
0.61509324 0.43297803 0.67358847
0.63555600 0.35533291 0.67182661
0.63803881 0.26812323 0.29509194
0.62295934 0.21923599 0.38057289
position of ions in cartesian coordinates (Angst):
6.23105070 10.56469480 4.71030735
7.78913640 7.96118360 3.97868205
3.88336590 9.14031500 3.22930410
19.57637520 12.75298220 7.47938310
16.68289530 11.59876100 7.50246555
18.07727640 15.49405880 7.47756240
7.84850610 9.82471980 4.08363270
4.83023010 10.73409420 3.49560255
10.59259110 10.80871560 5.22508260
13.26538920 9.51730760 5.23345200
11.02334100 8.46667720 7.09088475
18.39289470 11.47566580 6.76157280
19.50447690 14.48466060 6.80610195
19.30104900 8.42358140 6.70826460
17.35290060 6.39653480 5.65178955
17.20019850 7.31249440 8.57928600
8.22508170 10.48445720 2.61554715
9.04913370 10.23026300 5.14656720
5.56578060 11.25092880 2.08127145
3.77068680 11.95696080 3.90086880
18.31807530 11.64184900 5.11687065
18.98432130 9.98146520 7.12505685
19.37966760 14.26906860 5.14917255
20.93361600 15.31265780 7.04159805
11.63408610 9.55082160 5.84981730
10.14906090 9.22244420 8.37203910
13.91970210 11.11399320 5.32190805
17.93987310 7.37769120 6.97581315
18.25421910 7.68755800 9.87754830
18.40289160 5.13981260 5.09003715
5.88235620 9.99243080 5.58762165
6.46650810 11.58161040 5.07244470
7.46074170 10.88953920 2.15437980
7.63438920 7.50076700 4.96581885
8.74051950 7.58041380 3.57724350
6.98587800 7.61957420 3.30784500
3.08798070 9.26477900 2.47842375
3.41704680 8.78594380 4.16212275
4.55533080 8.34400820 2.87529150
5.00982930 11.71312080 1.43402490
2.91868500 11.70972880 4.29073860
11.08456410 11.20929100 3.87751020
10.55841270 11.98676040 6.14125950
13.98790620 8.47245260 6.02328660
13.33023480 9.17062660 3.78146640
10.07938740 7.48372360 6.48629190
12.20749140 7.78145100 7.67947050
9.20067840 9.55233940 8.20733850
10.62858600 9.83103840 9.03126975
14.61288480 11.41137360 4.63806900
14.09327490 11.55773700 6.22115535
19.45170690 12.78252740 8.57553990
20.59835520 12.37765880 7.29245715
18.69076710 12.48729340 4.78843260
16.68412320 11.40083900 8.58520695
16.02633150 10.85582400 7.02478530
16.24651590 12.59599100 7.33585650
18.05414430 16.50246800 7.03638780
18.13847670 15.60477100 8.57171970
17.11529280 15.01128120 7.24993080
19.61655480 15.01759680 4.57944855
20.94320130 16.01377780 7.71131370
19.64547540 8.32186720 5.25594960
20.47542540 8.01574800 7.52891730
16.09947780 5.75547340 6.14391810
17.10779310 7.25168440 4.45800675
16.08242550 8.30000600 8.67057240
16.68428850 5.92272060 8.75191800
18.45279720 8.65956060 10.10382705
19.06668000 7.10665820 10.07739915
19.14116430 5.36246460 4.42637910
18.68878020 4.38471980 5.70859335
--------------------------------------------------------------------------------------------------------
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 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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 2384
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) : 0.1448841E+04 (-0.4419527E+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 = 14193.86029943
-Hartree energ DENC = -19712.05301634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84998604
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00113432
eigenvalues EBANDS = -1102.66733760
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1448.84101804 eV
energy without entropy = 1448.83988372 energy(sigma->0) = 1448.84063993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224075E+04 (-0.1148310E+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 = 14193.86029943
-Hartree energ DENC = -19712.05301634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84998604
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03260218
eigenvalues EBANDS = -2326.77409738
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.76572611 eV
energy without entropy = 224.73312394 energy(sigma->0) = 224.75485872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5872004E+03 (-0.5835131E+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 = 14193.86029943
-Hartree energ DENC = -19712.05301634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84998604
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02454660
eigenvalues EBANDS = -2913.96639767
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.43462975 eV
energy without entropy = -362.45917635 energy(sigma->0) = -362.44281195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7094848E+02 (-0.7071438E+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 = 14193.86029943
-Hartree energ DENC = -19712.05301634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84998604
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03918252
eigenvalues EBANDS = -2984.92951838
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.38311454 eV
energy without entropy = -433.42229706 energy(sigma->0) = -433.39617538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1591141E+01 (-0.1588436E+01)
number of electron 183.9999999 magnetization
augmentation part 8.2852298 magnetization
Broyden mixing:
rms(total) = 0.42609E+01 rms(broyden)= 0.42585E+01
rms(prec ) = 0.44209E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.86029943
-Hartree energ DENC = -19712.05301634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.84998604
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03939570
eigenvalues EBANDS = -2986.52087255
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.97425553 eV
energy without entropy = -435.01365123 energy(sigma->0) = -434.98738743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4592298E+02 (-0.1479306E+02)
number of electron 184.0000003 magnetization
augmentation part 6.3925018 magnetization
Broyden mixing:
rms(total) = 0.20802E+01 rms(broyden)= 0.20795E+01
rms(prec ) = 0.21187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.86029943
-Hartree energ DENC = -20140.60876013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.14652181
PAW double counting = 10123.58005905 -9978.08844937
entropy T*S EENTRO = 0.04819005
eigenvalues EBANDS = -2532.23084412
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.05127768 eV
energy without entropy = -389.09946772 energy(sigma->0) = -389.06734103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3445288E+01 (-0.1381460E+01)
number of electron 184.0000002 magnetization
augmentation part 6.0993340 magnetization
Broyden mixing:
rms(total) = 0.10408E+01 rms(broyden)= 0.10406E+01
rms(prec ) = 0.10661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
1.2872 1.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.86029943
-Hartree energ DENC = -20283.67344474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.35749612
PAW double counting = 15020.37123485 -14875.60207411
entropy T*S EENTRO = 0.02664801
eigenvalues EBANDS = -2393.18785512
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.60598997 eV
energy without entropy = -385.63263798 energy(sigma->0) = -385.61487264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1467243E+01 (-0.2231588E+00)
number of electron 184.0000002 magnetization
augmentation part 6.1959084 magnetization
Broyden mixing:
rms(total) = 0.43500E+00 rms(broyden)= 0.43493E+00
rms(prec ) = 0.45441E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.2709 1.0740 1.0740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.86029943
-Hartree energ DENC = -20356.59575213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.31567239
PAW double counting = 17233.37643202 -17088.81548606
entropy T*S EENTRO = 0.03526490
eigenvalues EBANDS = -2322.55688318
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.13874704 eV
energy without entropy = -384.17401194 energy(sigma->0) = -384.15050200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5425359E+00 (-0.1690148E+00)
number of electron 184.0000001 magnetization
augmentation part 6.1686093 magnetization
Broyden mixing:
rms(total) = 0.13251E+00 rms(broyden)= 0.13236E+00
rms(prec ) = 0.15065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3134
2.2882 1.0979 0.9338 0.9338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.86029943
-Hartree energ DENC = -20439.37433242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.51029945
PAW double counting = 18925.91424827 -18781.66222156
entropy T*S EENTRO = 0.01882278
eigenvalues EBANDS = -2243.10503267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.59621114 eV
energy without entropy = -383.61503391 energy(sigma->0) = -383.60248540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7886403E-01 (-0.1757358E-01)
number of electron 184.0000001 magnetization
augmentation part 6.1597780 magnetization
Broyden mixing:
rms(total) = 0.90957E-01 rms(broyden)= 0.90895E-01
rms(prec ) = 0.10755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2679
2.2917 1.1700 0.9835 0.9472 0.9472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.86029943
-Hartree energ DENC = -20456.24748204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.94770280
PAW double counting = 18988.51176598 -18844.22986164
entropy T*S EENTRO = 0.03392000
eigenvalues EBANDS = -2226.63539723
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51734710 eV
energy without entropy = -383.55126710 energy(sigma->0) = -383.52865377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3369323E-01 (-0.9447023E-02)
number of electron 184.0000002 magnetization
augmentation part 6.1564749 magnetization
Broyden mixing:
rms(total) = 0.63616E-01 rms(broyden)= 0.63542E-01
rms(prec ) = 0.79936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2477
2.1357 1.6898 1.0765 1.0765 0.7539 0.7539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.86029943
-Hartree energ DENC = -20469.80830465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.21985887
PAW double counting = 19006.26997890 -18861.94537125
entropy T*S EENTRO = 0.04052926
eigenvalues EBANDS = -2213.36235002
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48365388 eV
energy without entropy = -383.52418314 energy(sigma->0) = -383.49716363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1409878E-01 (-0.6613607E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1569267 magnetization
Broyden mixing:
rms(total) = 0.61401E-01 rms(broyden)= 0.61290E-01
rms(prec ) = 0.74336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1769
2.1243 1.8355 1.0398 1.0398 0.8846 0.8846 0.4294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.86029943
-Hartree energ DENC = -20485.62700307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.47212228
PAW double counting = 18982.93205754 -18838.55334807
entropy T*S EENTRO = 0.03988202
eigenvalues EBANDS = -2197.83527081
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46955509 eV
energy without entropy = -383.50943711 energy(sigma->0) = -383.48284910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1341291E-01 (-0.3300498E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1528409 magnetization
Broyden mixing:
rms(total) = 0.52153E-01 rms(broyden)= 0.52076E-01
rms(prec ) = 0.64365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1856
2.1407 2.1407 1.1464 1.1464 0.8310 0.8310 0.6242 0.6242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.86029943
-Hartree energ DENC = -20493.67684959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.63008951
PAW double counting = 18988.48949246 -18844.10003527
entropy T*S EENTRO = 0.04151362
eigenvalues EBANDS = -2189.94235793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45614218 eV
energy without entropy = -383.49765580 energy(sigma->0) = -383.46998006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.2118197E-02 (-0.9913331E-02)
number of electron 184.0000002 magnetization
augmentation part 6.1519934 magnetization
Broyden mixing:
rms(total) = 0.52854E-01 rms(broyden)= 0.52623E-01
rms(prec ) = 0.61570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2385
2.6070 2.6070 0.9686 0.9686 1.0875 1.0875 0.8745 0.4729 0.4729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.86029943
-Hartree energ DENC = -20506.31029397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.81325988
PAW double counting = 18973.22799510 -18828.80895371
entropy T*S EENTRO = 0.04037637
eigenvalues EBANDS = -2177.51841267
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45402398 eV
energy without entropy = -383.49440035 energy(sigma->0) = -383.46748277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4471156E-02 (-0.1529919E-02)
number of electron 184.0000002 magnetization
augmentation part 6.1504797 magnetization
Broyden mixing:
rms(total) = 0.38866E-01 rms(broyden)= 0.38826E-01
rms(prec ) = 0.45629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2508
3.2057 2.5081 1.1002 1.1002 1.0864 0.9669 0.9669 0.5380 0.5178 0.5178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.86029943
-Hartree energ DENC = -20520.51271972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.00904268
PAW double counting = 18950.16407388 -18805.71651235
entropy T*S EENTRO = 0.04020050
eigenvalues EBANDS = -2163.53564284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.44955283 eV
energy without entropy = -383.48975333 energy(sigma->0) = -383.46295300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2355073E-02 (-0.1679488E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1495369 magnetization
Broyden mixing:
rms(total) = 0.24047E-01 rms(broyden)= 0.23955E-01
rms(prec ) = 0.28949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2140
3.4059 2.5063 1.1069 1.1069 0.9418 0.9418 0.9668 0.8039 0.5600 0.5600
0.4538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.86029943
-Hartree energ DENC = -20529.31286897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12209533
PAW double counting = 18941.16446927 -18796.70830943
entropy T*S EENTRO = 0.04035602
eigenvalues EBANDS = -2154.85965515
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45190790 eV
energy without entropy = -383.49226393 energy(sigma->0) = -383.46535991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6329443E-02 (-0.7452881E-03)
number of electron 184.0000002 magnetization
augmentation part 6.1484306 magnetization
Broyden mixing:
rms(total) = 0.26316E-01 rms(broyden)= 0.26236E-01
rms(prec ) = 0.30933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2494
3.6273 2.4408 1.0782 1.0782 1.2322 1.2322 1.1575 0.8425 0.8425 0.5190
0.5190 0.4241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.86029943
-Hartree energ DENC = -20533.68154472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15012276
PAW double counting = 18930.32480131 -18785.86545041
entropy T*S EENTRO = 0.03969026
eigenvalues EBANDS = -2150.52786158
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45823735 eV
energy without entropy = -383.49792761 energy(sigma->0) = -383.47146743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1215230E-01 (-0.1139079E-02)
number of electron 184.0000001 magnetization
augmentation part 6.1479903 magnetization
Broyden mixing:
rms(total) = 0.26971E-01 rms(broyden)= 0.26846E-01
rms(prec ) = 0.30230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
4.0349 2.5236 1.9821 1.0433 1.0433 1.2308 1.0494 1.0494 0.6742 0.6742
0.5272 0.5272 0.4081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.86029943
-Hartree energ DENC = -20540.63044850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.19712192
PAW double counting = 18929.30106272 -18784.84273753
entropy T*S EENTRO = 0.03983474
eigenvalues EBANDS = -2143.63722803
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47038965 eV
energy without entropy = -383.51022439 energy(sigma->0) = -383.48366789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6602937E-02 (-0.3369123E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1485420 magnetization
Broyden mixing:
rms(total) = 0.11050E-01 rms(broyden)= 0.11013E-01
rms(prec ) = 0.12664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3039
4.3943 2.5971 1.8540 1.6170 1.0047 1.0047 1.0839 1.0839 0.7225 0.7225
0.7137 0.5177 0.5177 0.4202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.86029943
-Hartree energ DENC = -20545.19322153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20979579
PAW double counting = 18919.96177481 -18775.50080246
entropy T*S EENTRO = 0.03950118
eigenvalues EBANDS = -2139.09604540
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47699259 eV
energy without entropy = -383.51649376 energy(sigma->0) = -383.49015964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.5595690E-02 (-0.1120030E-03)
number of electron 184.0000001 magnetization
augmentation part 6.1485941 magnetization
Broyden mixing:
rms(total) = 0.75052E-02 rms(broyden)= 0.74996E-02
rms(prec ) = 0.87269E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3972
5.5893 2.7584 2.3644 1.4060 1.0628 1.0628 1.1240 1.1240 0.7791 0.7791
0.7236 0.7236 0.5227 0.5227 0.4159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.86029943
-Hartree energ DENC = -20547.34860891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21507448
PAW double counting = 18918.64827670 -18774.18594180
entropy T*S EENTRO = 0.03951440
eigenvalues EBANDS = -2136.95290817
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48258828 eV
energy without entropy = -383.52210268 energy(sigma->0) = -383.49575974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5345006E-02 (-0.3440788E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1480944 magnetization
Broyden mixing:
rms(total) = 0.46235E-02 rms(broyden)= 0.46134E-02
rms(prec ) = 0.53603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4148
6.1064 2.8774 2.4650 1.3225 1.0229 1.0229 1.1171 1.1171 0.9684 0.9684
0.7473 0.7196 0.7196 0.5230 0.5230 0.4162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.86029943
-Hartree energ DENC = -20549.53568242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.22187279
PAW double counting = 18921.06598642 -18776.60327643
entropy T*S EENTRO = 0.03937523
eigenvalues EBANDS = -2134.77821389
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48793328 eV
energy without entropy = -383.52730851 energy(sigma->0) = -383.50105836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3584972E-02 (-0.1688084E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1482402 magnetization
Broyden mixing:
rms(total) = 0.23153E-02 rms(broyden)= 0.23092E-02
rms(prec ) = 0.29519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4807
6.6478 3.1734 2.4081 1.8476 1.0474 1.0474 1.2914 1.1760 0.9899 0.9899
0.9490 0.7457 0.6987 0.6987 0.5227 0.5227 0.4160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.86029943
-Hartree energ DENC = -20550.23811500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21972967
PAW double counting = 18924.28113099 -18779.81802840
entropy T*S EENTRO = 0.03928994
eigenvalues EBANDS = -2134.07753047
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49151825 eV
energy without entropy = -383.53080819 energy(sigma->0) = -383.50461490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4993526E-02 (-0.3436049E-04)
number of electron 184.0000001 magnetization
augmentation part 6.1483229 magnetization
Broyden mixing:
rms(total) = 0.31906E-02 rms(broyden)= 0.31804E-02
rms(prec ) = 0.35666E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5119
7.2871 3.3380 2.2592 2.2592 1.0296 1.0296 1.2069 1.2069 1.0624 1.0624
0.8655 0.8655 0.8593 0.7107 0.7107 0.5225 0.5225 0.4160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.86029943
-Hartree energ DENC = -20550.81525996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21091549
PAW double counting = 18928.74570943 -18784.28179227
entropy T*S EENTRO = 0.03920602
eigenvalues EBANDS = -2133.49729552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49651178 eV
energy without entropy = -383.53571780 energy(sigma->0) = -383.50958045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1326640E-02 (-0.4174637E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1481553 magnetization
Broyden mixing:
rms(total) = 0.17885E-02 rms(broyden)= 0.17869E-02
rms(prec ) = 0.20186E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5448
7.4517 3.5225 2.4141 2.4141 1.3102 1.3102 1.2251 1.2251 1.0494 1.0494
1.0063 0.9054 0.9054 0.7064 0.7064 0.5226 0.5226 0.6884 0.4160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.86029943
-Hartree energ DENC = -20551.05080865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21013564
PAW double counting = 18928.95517454 -18784.49124545
entropy T*S EENTRO = 0.03918672
eigenvalues EBANDS = -2133.26228624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49783842 eV
energy without entropy = -383.53702514 energy(sigma->0) = -383.51090066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1464843E-02 (-0.8121183E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1480420 magnetization
Broyden mixing:
rms(total) = 0.11251E-02 rms(broyden)= 0.11240E-02
rms(prec ) = 0.13003E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5970
7.7591 4.3438 2.4678 2.4678 1.8017 1.0368 1.0368 1.1992 1.1992 1.1891
1.1891 0.9220 0.9220 0.5226 0.5226 0.7064 0.7064 0.8186 0.7135 0.4160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.86029943
-Hartree energ DENC = -20551.11855788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20667111
PAW double counting = 18928.23333174 -18783.76941193
entropy T*S EENTRO = 0.03917150
eigenvalues EBANDS = -2133.19251284
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49930326 eV
energy without entropy = -383.53847477 energy(sigma->0) = -383.51236043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.6377545E-03 (-0.2523024E-05)
number of electron 184.0000001 magnetization
augmentation part 6.1480100 magnetization
Broyden mixing:
rms(total) = 0.67030E-03 rms(broyden)= 0.66825E-03
rms(prec ) = 0.75311E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6317
8.2257 4.6272 2.6203 2.6203 1.4844 1.4844 1.2017 1.2017 1.0630 1.0630
1.1771 0.9973 0.9973 0.9649 0.9649 0.5226 0.5226 0.7052 0.7052 0.7003
0.4160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.86029943
-Hartree energ DENC = -20551.18563404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20550740
PAW double counting = 18928.28948255 -18783.82588859
entropy T*S EENTRO = 0.03917894
eigenvalues EBANDS = -2133.12459230
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49994102 eV
energy without entropy = -383.53911996 energy(sigma->0) = -383.51300066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2420656E-03 (-0.8557618E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1480381 magnetization
Broyden mixing:
rms(total) = 0.47601E-03 rms(broyden)= 0.47349E-03
rms(prec ) = 0.55002E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6300
8.2409 5.0615 2.5821 2.5821 1.6456 1.6456 1.2197 1.2197 1.0602 1.0602
1.1072 1.0428 1.0428 0.9634 0.9634 0.5226 0.5226 0.7052 0.7052 0.8492
0.7009 0.4160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.86029943
-Hartree energ DENC = -20551.23036140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20541289
PAW double counting = 18928.05146810 -18783.58779823
entropy T*S EENTRO = 0.03918284
eigenvalues EBANDS = -2133.08009229
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50018308 eV
energy without entropy = -383.53936592 energy(sigma->0) = -383.51324403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1022707E-03 (-0.3855568E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1480429 magnetization
Broyden mixing:
rms(total) = 0.32097E-03 rms(broyden)= 0.32083E-03
rms(prec ) = 0.38006E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6354
8.3572 5.0609 2.6387 2.6387 1.6762 1.6762 1.3244 1.3244 1.0521 1.0521
1.1874 1.1874 1.1427 0.5226 0.5226 0.9440 0.9440 0.7049 0.7049 0.9146
0.9146 0.7077 0.4160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.86029943
-Hartree energ DENC = -20551.23588061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20530369
PAW double counting = 18928.21943133 -18783.75585353
entropy T*S EENTRO = 0.03917845
eigenvalues EBANDS = -2133.07446970
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50028535 eV
energy without entropy = -383.53946380 energy(sigma->0) = -383.51334484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1067766E-03 (-0.2693749E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1480526 magnetization
Broyden mixing:
rms(total) = 0.17852E-03 rms(broyden)= 0.17747E-03
rms(prec ) = 0.22418E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6997
8.6313 5.7792 3.2515 2.4902 1.8021 1.7074 1.7074 1.2799 1.2799 1.0572
1.0572 1.1633 1.1633 1.1646 0.9653 0.9653 0.5226 0.5226 0.7051 0.7051
0.8775 0.8775 0.7017 0.4160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.86029943
-Hartree energ DENC = -20551.24465929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20515201
PAW double counting = 18927.84698594 -18783.38338442
entropy T*S EENTRO = 0.03917158
eigenvalues EBANDS = -2133.06566297
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50039213 eV
energy without entropy = -383.53956371 energy(sigma->0) = -383.51344932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.9658416E-04 (-0.4211650E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1480455 magnetization
Broyden mixing:
rms(total) = 0.21319E-03 rms(broyden)= 0.21282E-03
rms(prec ) = 0.23425E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6843
8.6865 5.8287 3.3597 2.4309 2.1683 2.1683 1.2086 1.2086 1.0436 1.0436
1.2237 1.2237 1.1893 1.1893 0.5226 0.5226 0.9599 0.9599 0.9095 0.9095
0.7053 0.7053 0.4160 0.8194 0.7051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.86029943
-Hartree energ DENC = -20551.25914072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20534770
PAW double counting = 18927.72806202 -18783.26449558
entropy T*S EENTRO = 0.03916640
eigenvalues EBANDS = -2133.05143356
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50048871 eV
energy without entropy = -383.53965511 energy(sigma->0) = -383.51354418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1653153E-04 (-0.1105901E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1480459 magnetization
Broyden mixing:
rms(total) = 0.11655E-03 rms(broyden)= 0.11610E-03
rms(prec ) = 0.13214E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7114
8.6966 6.0507 3.4365 2.3660 2.3660 2.1133 1.5157 1.5157 1.2919 1.2919
1.0540 1.0540 1.2110 1.2110 0.5226 0.5226 0.4160 0.7051 0.7051 0.9538
0.9538 1.0552 1.0552 0.8646 0.8646 0.7029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.86029943
-Hartree energ DENC = -20551.26773041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20549944
PAW double counting = 18927.84284964 -18783.37927232
entropy T*S EENTRO = 0.03916675
eigenvalues EBANDS = -2133.04302338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50050525 eV
energy without entropy = -383.53967199 energy(sigma->0) = -383.51356083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2143142E-04 (-0.2142118E-06)
number of electron 184.0000001 magnetization
augmentation part 6.1480565 magnetization
Broyden mixing:
rms(total) = 0.27518E-03 rms(broyden)= 0.27504E-03
rms(prec ) = 0.28762E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7050
8.7035 6.2407 3.6452 2.5684 2.5684 2.0357 2.0357 1.1931 1.1931 1.2109
1.2109 1.0430 1.0430 1.0754 1.0493 1.0493 0.9343 0.9343 0.9331 0.9331
0.5226 0.5226 0.7051 0.7051 0.4160 0.8586 0.7034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.86029943
-Hartree energ DENC = -20551.27113074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20550521
PAW double counting = 18927.92256649 -18783.45897274
entropy T*S EENTRO = 0.03916504
eigenvalues EBANDS = -2133.03966495
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50052668 eV
energy without entropy = -383.53969172 energy(sigma->0) = -383.51358169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8069970E-05 (-0.5749693E-07)
number of electron 184.0000001 magnetization
augmentation part 6.1480565 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14193.86029943
-Hartree energ DENC = -20551.27238941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20547666
PAW double counting = 18927.86201704 -18783.39843755
entropy T*S EENTRO = 0.03916410
eigenvalues EBANDS = -2133.03837062
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50053475 eV
energy without entropy = -383.53969885 energy(sigma->0) = -383.51358945
--------------------------------------------------------------------------------------------------------
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 -57.5671 2 -57.3999 3 -57.9568 4 -57.6664 5 -57.5793
6 -58.0352 7 -93.0434 8 -93.5090 9 -93.0077 10 -92.7422
11 -92.7275 12 -93.1975 13 -93.5892 14 -93.1609 15 -92.7948
16 -92.8964 17 -79.3462 18 -79.6806 19 -80.4168 20 -80.2341
21 -79.5293 22 -79.8450 23 -80.5147 24 -80.2998 25 -71.9185
26 -72.1686 27 -72.1871 28 -71.9469 29 -72.4420 30 -72.2398
31 -41.6820 32 -41.5884 33 -43.3911 34 -41.1971 35 -41.1528
36 -41.2572 37 -41.7547 38 -41.7901 39 -41.7235 40 -44.7388
41 -44.6790 42 -39.7091 43 -39.6830 44 -39.6667 45 -39.7141
46 -39.6798 47 -39.7653 48 -42.8709 49 -42.8920 50 -42.8571
51 -42.9140 52 -41.7883 53 -41.6987 54 -43.5621 55 -41.3977
56 -41.3304 57 -41.4832 58 -41.8284 59 -41.8598 60 -41.8093
61 -44.8400 62 -44.7354 63 -39.9236 64 -39.8959 65 -39.8218
66 -39.8164 67 -39.7976 68 -39.8765 69 -43.1368 70 -43.1335
71 -42.9650 72 -42.9896
E-fermi : -5.1290 XC(G=0): -1.0344 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0736 2.00000
2 -24.9929 2.00000
3 -24.5184 2.00000
4 -24.4381 2.00000
5 -24.1861 2.00000
6 -24.0367 2.00000
7 -23.6782 2.00000
8 -23.5050 2.00000
9 -20.6358 2.00000
10 -20.4584 2.00000
11 -20.3754 2.00000
12 -20.2692 2.00000
13 -19.5738 2.00000
14 -19.4845 2.00000
15 -17.3126 2.00000
16 -17.2144 2.00000
17 -16.8220 2.00000
18 -16.6832 2.00000
19 -16.4177 2.00000
20 -16.2553 2.00000
21 -13.7342 2.00000
22 -13.5733 2.00000
23 -13.3919 2.00000
24 -13.2011 2.00000
25 -12.8209 2.00000
26 -12.7604 2.00000
27 -12.5692 2.00000
28 -12.4968 2.00000
29 -12.2786 2.00000
30 -12.1048 2.00000
31 -11.7422 2.00000
32 -11.5879 2.00000
33 -11.5337 2.00000
34 -11.3783 2.00000
35 -11.3027 2.00000
36 -11.2532 2.00000
37 -10.6071 2.00000
38 -10.4809 2.00000
39 -10.2648 2.00000
40 -10.1573 2.00000
41 -10.0250 2.00000
42 -9.9093 2.00000
43 -9.8670 2.00000
44 -9.7717 2.00000
45 -9.6769 2.00000
46 -9.6430 2.00000
47 -9.5333 2.00000
48 -9.4927 2.00000
49 -9.4325 2.00000
50 -9.3658 2.00000
51 -9.3039 2.00000
52 -9.2251 2.00000
53 -9.1489 2.00000
54 -9.1022 2.00000
55 -9.0567 2.00000
56 -8.9084 2.00000
57 -8.8247 2.00000
58 -8.6970 2.00000
59 -8.6797 2.00000
60 -8.6071 2.00000
61 -8.4663 2.00000
62 -8.4206 2.00000
63 -8.2476 2.00000
64 -8.1587 2.00000
65 -8.1256 2.00000
66 -8.0496 2.00000
67 -7.9528 2.00000
68 -7.9008 2.00000
69 -7.8731 2.00000
70 -7.7764 2.00000
71 -7.5569 2.00000
72 -7.4463 2.00000
73 -7.4373 2.00000
74 -7.3298 2.00000
75 -7.2249 2.00000
76 -7.1069 2.00000
77 -7.0330 2.00000
78 -7.0130 2.00000
79 -6.8951 2.00000
80 -6.8191 2.00000
81 -6.7900 2.00000
82 -6.7304 2.00000
83 -6.7076 2.00000
84 -6.5403 2.00000
85 -6.1296 2.00000
86 -6.0746 2.00000
87 -5.9242 2.00000
88 -5.8495 2.00000
89 -5.5804 2.00639
90 -5.3418 2.06116
91 -5.3020 2.00972
92 -5.2698 1.92272
93 -0.8435 -0.00000
94 -0.7531 -0.00000
95 -0.4104 -0.00000
96 -0.3119 -0.00000
97 -0.1988 -0.00000
98 -0.1176 -0.00000
99 -0.0454 -0.00000
100 -0.0201 -0.00000
101 0.1583 -0.00000
102 0.2331 0.00000
103 0.2832 0.00000
104 0.3569 0.00000
105 0.3845 0.00000
106 0.4009 0.00000
107 0.5048 0.00000
108 0.5206 0.00000
109 0.5573 0.00000
110 0.6188 0.00000
111 0.6440 0.00000
112 0.6584 0.00000
113 0.6776 0.00000
114 0.7102 0.00000
115 0.7569 0.00000
116 0.7706 0.00000
117 0.8091 0.00000
118 0.8186 0.00000
119 0.8281 0.00000
120 0.8562 0.00000
121 0.9058 0.00000
122 0.9193 0.00000
123 0.9290 0.00000
124 1.0526 0.00000
125 1.0607 0.00000
126 1.0777 0.00000
127 1.0931 0.00000
128 1.1170 0.00000
129 1.1618 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
10.179 13.535 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.535 17.997 0.002 0.004 -0.001 -0.006 -0.013 0.005
0.001 0.002 -4.315 0.001 -0.003 8.444 -0.003 0.005
0.003 0.004 0.001 -4.313 0.001 -0.003 8.440 -0.002
-0.001 -0.001 -0.003 0.001 -4.309 0.005 -0.002 8.433
-0.004 -0.006 8.444 -0.003 0.005 -18.659 0.005 -0.009
-0.010 -0.013 -0.003 8.440 -0.002 0.005 -18.650 0.003
0.004 0.005 0.005 -0.002 8.433 -0.009 0.003 -18.637
total augmentation occupancy for first ion, spin component: 1
7.247 -3.070 0.101 0.202 -0.038 0.015 0.031 -0.006
-3.070 1.328 -0.077 -0.159 0.037 -0.008 -0.017 0.004
0.101 -0.077 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.159 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.038 0.037 -0.005 0.001 1.599 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5021.66634 3841.17037 5331.01072 626.22131 -454.15029 1363.00268
Hartree 7008.03262 5974.00943 7569.23685 527.07647 -380.77133 1313.77079
E(xc) -723.83225 -724.09408 -723.90911 0.27537 -0.29511 -0.08276
Local -14021.34687-11804.61192-14867.08577 -1145.24994 813.07929 -2678.62082
n-local -65.35628 -63.02624 -64.48789 -0.01475 -0.33284 -1.27727
augment 10.96795 10.21533 10.06014 -0.35767 1.47703 -0.03999
Kinetic 2746.23303 2742.56844 2721.26806 -7.60120 20.99822 3.78788
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.8726999 -11.0059212 -11.1442512 0.3495802 0.0049734 0.5405250
in kB -1.9355548 -1.9592708 -1.9838963 0.0622322 0.0008854 0.0962241
external PRESSURE = -1.9595740 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
-----------------------------------------------------------------------------------------------
0.963E+02 -.310E+02 -.107E+03 -.952E+02 0.296E+02 0.103E+03 -.117E+01 0.136E+01 0.329E+01 0.605E-05 -.453E-04 0.114E-03
0.552E+02 0.183E+03 0.275E+02 -.549E+02 -.180E+03 -.273E+02 -.323E+00 -.304E+01 -.274E+00 0.597E-04 -.671E-04 0.309E-04
0.152E+03 0.112E+03 0.248E+02 -.151E+03 -.109E+03 -.246E+02 -.166E+01 -.258E+01 -.250E+00 -.955E-06 0.212E-05 0.116E-04
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0.776E+02 -.575E+02 -.916E+02 -.747E+02 0.569E+02 0.903E+02 -.282E+01 0.581E+00 0.128E+01 -.915E-05 0.807E-04 0.142E-03
0.540E+02 -.149E+03 -.632E+02 -.518E+02 0.148E+03 0.620E+02 -.221E+01 0.166E+01 0.124E+01 -.178E-04 -.409E-04 0.948E-04
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0.720E+02 -.558E+02 -.103E+03 -.789E+02 0.529E+02 0.121E+03 0.687E+01 0.290E+01 -.176E+02 0.282E-03 -.164E-03 0.192E-03
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0.435E+02 0.278E+02 -.719E+02 -.451E+02 -.304E+02 0.761E+02 0.162E+01 0.269E+01 -.421E+01 -.257E-05 -.492E-05 0.412E-04
0.862E+01 -.737E+02 -.427E+02 -.749E+01 0.786E+02 0.445E+02 -.113E+01 -.485E+01 -.178E+01 -.141E-05 -.138E-04 0.356E-04
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0.251E+01 0.677E+02 0.277E+02 0.745E+00 -.716E+02 -.294E+02 -.326E+01 0.393E+01 0.175E+01 0.426E-05 0.430E-05 -.167E-05
0.639E+02 -.602E+02 0.932E+02 -.685E+02 0.642E+02 -.988E+02 0.458E+01 -.401E+01 0.565E+01 0.617E-04 -.639E-04 0.321E-04
0.113E+03 0.298E+00 -.449E+02 -.120E+03 -.217E+01 0.482E+02 0.736E+01 0.187E+01 -.336E+01 -.708E-04 -.455E-04 0.668E-04
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0.763E+01 -.626E+02 -.270E+02 -.769E+01 0.651E+02 0.289E+02 0.591E-01 -.244E+01 -.189E+01 -.157E-04 -.586E-04 0.459E-04
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0.257E+02 0.598E+02 -.156E+01 -.276E+02 -.619E+02 0.307E+00 0.194E+01 0.205E+01 0.125E+01 0.233E-04 0.609E-04 0.487E-04
-.172E+02 0.438E+02 -.314E+02 0.197E+02 -.453E+02 0.327E+02 -.247E+01 0.146E+01 -.124E+01 -.874E-04 0.481E-04 0.990E-05
0.857E+02 -.192E+02 -.261E+02 -.925E+02 0.214E+02 0.250E+02 0.674E+01 -.224E+01 0.112E+01 0.241E-03 -.905E-04 0.504E-04
-.188E+02 -.433E+02 -.785E+02 0.222E+02 0.475E+02 0.832E+02 -.338E+01 -.421E+01 -.473E+01 -.120E-03 -.159E-03 -.164E-03
-.422E+02 -.385E+02 0.686E+02 0.470E+02 0.406E+02 -.735E+02 -.483E+01 -.215E+01 0.488E+01 0.120E-03 0.499E-04 -.146E-03
-.891E+00 -.542E+02 -.594E+02 0.201E+01 0.574E+02 0.657E+02 -.115E+01 -.320E+01 -.633E+01 -.953E-05 0.632E-04 0.173E-03
-.203E+02 -.103E+02 -.858E+02 0.197E+02 0.104E+02 0.910E+02 0.554E+00 -.971E-01 -.523E+01 -.544E-05 0.137E-04 0.413E-04
-.935E+02 0.162E+02 -.781E+01 0.984E+02 -.180E+02 0.696E+01 -.489E+01 0.182E+01 0.845E+00 0.668E-05 0.284E-05 -.954E-05
-.363E+02 -.626E+02 0.745E+02 0.393E+02 0.694E+02 -.774E+02 -.300E+01 -.686E+01 0.289E+01 -.139E-03 -.348E-03 0.579E-04
0.145E+02 -.412E+01 -.812E+02 -.146E+02 0.315E+01 0.865E+02 0.484E-01 0.991E+00 -.528E+01 -.185E-04 0.557E-05 0.748E-04
0.416E+02 0.250E+02 0.518E+01 -.448E+02 -.286E+02 -.751E+01 0.323E+01 0.367E+01 0.235E+01 0.320E-04 -.570E-05 0.521E-04
0.404E+02 -.652E+02 -.102E+02 -.426E+02 0.700E+02 0.945E+01 0.214E+01 -.481E+01 0.792E+00 0.442E-05 0.263E-04 0.388E-04
0.111E+02 -.819E+02 0.140E+02 -.113E+02 0.868E+02 -.161E+02 0.171E+00 -.493E+01 0.214E+01 -.548E-05 -.314E-04 0.248E-04
0.425E+01 -.354E+02 -.735E+02 -.402E+01 0.359E+02 0.788E+02 -.227E+00 -.559E+00 -.532E+01 -.559E-05 -.828E-05 0.429E-04
0.621E+02 -.147E+02 -.416E+00 -.668E+02 0.124E+02 -.690E+00 0.475E+01 0.232E+01 0.111E+01 0.160E-05 -.285E-05 0.216E-04
-.352E+02 -.890E+02 0.868E+02 0.372E+02 0.953E+02 -.918E+02 -.202E+01 -.628E+01 0.505E+01 -.334E-04 -.134E-03 0.239E-04
-.371E+02 -.902E+02 -.710E+02 0.374E+02 0.962E+02 0.767E+02 -.331E+00 -.604E+01 -.567E+01 -.239E-04 0.983E-04 0.139E-03
-.464E+02 0.150E+02 0.512E+02 0.471E+02 -.152E+02 -.542E+02 -.717E+00 0.161E+00 0.298E+01 0.247E-04 -.146E-04 -.224E-04
-.711E+02 0.256E+02 -.192E+02 0.736E+02 -.264E+02 0.209E+02 -.244E+01 0.847E+00 -.170E+01 0.204E-04 -.511E-04 0.126E-05
0.374E+02 0.437E+02 -.224E+00 -.400E+02 -.450E+02 0.121E+01 0.262E+01 0.134E+01 -.974E+00 -.812E-05 -.694E-05 0.154E-04
0.706E+01 0.133E+01 0.522E+02 -.761E+01 0.476E+00 -.548E+02 0.540E+00 -.178E+01 0.250E+01 0.130E-04 -.124E-05 -.894E-05
0.374E+02 -.275E+01 -.276E+02 -.397E+02 0.474E+01 0.278E+02 0.232E+01 -.201E+01 -.177E+00 -.301E-05 -.230E-04 0.443E-04
0.186E+02 0.570E+02 -.249E+02 -.197E+02 -.598E+02 0.253E+02 0.110E+01 0.286E+01 -.370E+00 0.117E-04 0.668E-05 0.544E-05
-.283E+02 -.578E+02 -.551E+02 0.296E+02 0.647E+02 0.568E+02 -.134E+01 -.687E+01 -.168E+01 -.721E-05 -.220E-04 0.226E-04
-.756E+02 0.570E+02 -.449E+02 0.812E+02 -.611E+02 0.464E+02 -.567E+01 0.412E+01 -.149E+01 -.557E-05 -.266E-05 -.774E-05
-.701E+02 0.115E+02 0.648E+02 0.753E+02 -.100E+02 -.695E+02 -.514E+01 -.154E+01 0.477E+01 0.319E-04 0.508E-04 -.580E-05
-.350E+02 0.832E+02 -.331E+02 0.369E+02 -.886E+02 0.374E+02 -.194E+01 0.539E+01 -.432E+01 0.661E-05 0.158E-04 0.514E-04
-----------------------------------------------------------------------------------------------
0.394E+02 -.586E+02 -.326E+02 -.277E-12 -.853E-13 0.455E-12 -.394E+02 0.586E+02 0.326E+02 -.879E-03 -.383E-02 0.919E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.23105 10.56469 4.71031 -0.004387 -0.002454 0.007696
7.78914 7.96118 3.97868 -0.011956 -0.005738 -0.000008
3.88337 9.14031 3.22930 -0.003790 0.004260 -0.003779
19.57638 12.75298 7.47938 0.011664 -0.019613 -0.000350
16.68290 11.59876 7.50247 0.006602 -0.026792 0.033411
18.07728 15.49406 7.47756 0.007073 0.003138 -0.002618
7.84851 9.82472 4.08363 0.011717 -0.007951 0.006099
4.83023 10.73409 3.49560 0.015042 0.003030 -0.005141
10.59259 10.80872 5.22508 0.035318 0.024308 0.017487
13.26539 9.51731 5.23345 -0.024041 0.035734 -0.034103
11.02334 8.46668 7.09088 -0.010829 0.018670 0.000971
18.39289 11.47567 6.76157 -0.003682 0.039602 0.010128
19.50448 14.48466 6.80610 0.034563 0.037266 0.013785
19.30105 8.42358 6.70826 -0.064325 -0.029411 -0.081431
17.35290 6.39653 5.65179 0.035858 -0.171966 -0.095071
17.20020 7.31249 8.57929 -0.209063 -0.069315 -0.407091
8.22508 10.48446 2.61555 0.000655 -0.008064 -0.017563
9.04913 10.23026 5.14657 -0.041855 -0.010399 -0.012712
5.56578 11.25093 2.08127 -0.010787 0.000273 0.003518
3.77069 11.95696 3.90087 0.002491 0.003659 0.001917
18.31808 11.64185 5.11687 -0.006784 -0.000159 0.007286
18.98432 9.98147 7.12506 0.020067 -0.015169 0.024066
19.37967 14.26907 5.14917 0.002736 -0.015130 -0.005149
20.93362 15.31266 7.04160 -0.016494 0.011712 0.015511
11.63409 9.55082 5.84982 0.020118 -0.008702 -0.004062
10.14906 9.22244 8.37204 -0.010651 -0.019361 -0.007494
13.91970 11.11399 5.32191 -0.012233 0.006769 -0.010406
17.93987 7.37769 6.97581 0.042356 0.119205 0.290039
18.25422 7.68756 9.87755 0.248267 0.059672 0.170619
18.40289 5.13981 5.09004 -0.072339 0.079013 -0.002457
5.88236 9.99243 5.58762 0.003973 0.007168 -0.006193
6.46651 11.58161 5.07244 -0.000215 -0.002879 -0.003981
7.46074 10.88954 2.15438 -0.000304 -0.003061 0.000159
7.63439 7.50077 4.96582 -0.004136 -0.004317 0.005766
8.74052 7.58041 3.57724 0.001717 -0.002928 -0.000470
6.98588 7.61957 3.30785 0.001398 0.002648 0.003127
3.08798 9.26478 2.47842 0.000980 0.001564 -0.000350
3.41705 8.78594 4.16212 -0.003252 0.001778 0.000010
4.55533 8.34401 2.87529 -0.002092 -0.004076 -0.001631
5.00983 11.71312 1.43402 0.000646 0.000397 0.001510
2.91869 11.70973 4.29074 -0.002253 -0.004983 0.002356
11.08456 11.20929 3.87751 0.000601 0.004155 -0.000805
10.55841 11.98676 6.14126 -0.003989 -0.012460 -0.007234
13.98791 8.47245 6.02329 0.006513 -0.017170 0.004532
13.33023 9.17063 3.78147 -0.004913 -0.012494 0.007026
10.07939 7.48372 6.48629 -0.002077 -0.006131 0.000497
12.20749 7.78145 7.67947 0.004363 -0.004522 0.000476
9.20068 9.55234 8.20734 0.000292 -0.003410 -0.004664
10.62859 9.83104 9.03127 0.004084 0.010674 0.006893
14.61288 11.41137 4.63807 -0.004898 -0.015598 -0.005818
14.09327 11.55774 6.22116 -0.030401 -0.004486 -0.021903
19.45171 12.78253 8.57554 0.003812 0.004374 -0.001640
20.59836 12.37766 7.29246 0.008003 0.011073 0.000027
18.69077 12.48729 4.78843 -0.002451 -0.000820 0.000061
16.68412 11.40084 8.58521 0.015117 0.015418 -0.006914
16.02633 10.85582 7.02479 0.017315 -0.002136 0.018773
16.24652 12.59599 7.33586 0.002262 -0.000862 0.004897
18.05414 16.50247 7.03639 0.001431 0.002135 -0.000306
18.13848 15.60477 8.57172 0.003841 0.001364 -0.002254
17.11529 15.01128 7.24993 -0.010709 -0.003341 -0.000924
19.61655 15.01760 4.57945 0.005050 0.008257 -0.005786
20.94320 16.01378 7.71131 -0.001799 -0.014800 -0.015609
19.64548 8.32187 5.25595 0.008019 0.006233 0.019338
20.47543 8.01575 7.52892 0.021776 -0.003060 0.030268
16.09948 5.75547 6.14392 0.000172 0.014398 0.008866
17.10779 7.25168 4.45801 -0.004842 0.020011 -0.011227
16.08243 8.30001 8.67057 0.028196 -0.018643 0.027652
16.68429 5.92272 8.75192 0.018689 0.012916 0.027965
18.45280 8.65956 10.10383 -0.024517 -0.010442 0.007747
19.06668 7.10666 10.07740 -0.043334 0.011695 0.001559
19.14116 5.36246 4.42638 -0.005890 -0.004235 0.004358
18.68878 4.38472 5.70859 0.002516 -0.015493 0.000744
-----------------------------------------------------------------------------------
total drift: 0.019933 -0.036247 0.013530
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5005347471 eV
energy without entropy= -383.5396988471 energy(sigma->0) = -383.51358945
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.671 1.491 0.013 2.176
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.193
4 0.672 1.493 0.013 2.178
5 0.673 1.506 0.017 2.195
6 0.672 1.504 0.017 2.193
7 0.667 0.960 0.333 1.960
8 0.672 0.958 0.317 1.947
9 0.677 0.961 0.266 1.905
10 0.678 0.983 0.238 1.900
11 0.679 0.981 0.235 1.896
12 0.666 0.961 0.336 1.962
13 0.672 0.959 0.318 1.949
14 0.674 0.966 0.275 1.914
15 0.679 0.982 0.237 1.897
16 0.680 0.980 0.236 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.203
22 1.234 2.978 0.005 4.217
23 1.242 2.953 0.010 4.205
24 1.245 2.943 0.010 4.199
25 0.974 2.195 0.006 3.174
26 0.963 2.235 0.014 3.212
27 0.964 2.235 0.014 3.213
28 0.974 2.195 0.006 3.175
29 0.963 2.239 0.014 3.216
30 0.963 2.233 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
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 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 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 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.160 0.004 0.000 0.164
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.148 0.006 0.000 0.154
55 0.162 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 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.77 3.03 91.91
total amount of memory used by VASP MPI-rank0 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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): 700.358
User time (sec): 630.329
System time (sec): 70.029
Elapsed time (sec): 702.812
Maximum memory used (kb): 1304960.
Average memory used (kb): N/A
Minor page faults: 378498
Major page faults: 0
Voluntary context switches: 13043