iterations/neb0_image06_iter73_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 13:46:15
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 0.217 0.526 0.329- 31 1.10 32 1.11 8 1.86 7 1.87
2 0.269 0.396 0.281- 36 1.10 34 1.10 35 1.10 7 1.86
3 0.139 0.455 0.230- 37 1.10 39 1.10 38 1.10 8 1.88
4 0.649 0.643 0.484- 53 1.10 52 1.10 13 1.85 12 1.89
5 0.556 0.582 0.505- 56 1.08 55 1.08 57 1.09 12 1.86
6 0.594 0.776 0.482- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.270 0.489 0.287- 18 1.65 17 1.65 2 1.86 1 1.87
8 0.170 0.535 0.248- 20 1.67 19 1.68 1 1.86 3 1.88
9 0.360 0.538 0.363- 43 1.49 42 1.50 18 1.65 25 1.75
10 0.446 0.470 0.352- 45 1.46 44 1.49 25 1.74 27 1.74
11 0.376 0.421 0.489- 47 1.49 46 1.49 26 1.71 25 1.75
12 0.609 0.576 0.442- 22 1.65 21 1.66 5 1.86 4 1.89
13 0.642 0.728 0.437- 24 1.65 23 1.67 4 1.85 6 1.87
14 0.635 0.422 0.433- 64 1.48 63 1.51 22 1.64 28 1.74
15 0.570 0.322 0.363- 65 1.50 66 1.51 28 1.71 30 1.72
16 0.564 0.368 0.557- 67 1.48 68 1.51 29 1.72 28 1.79
17 0.283 0.521 0.189- 33 0.98 7 1.65
18 0.308 0.512 0.360- 7 1.65 9 1.65
19 0.195 0.562 0.155- 40 0.97 8 1.68
20 0.135 0.595 0.277- 41 0.96 8 1.67
21 0.598 0.585 0.335- 54 0.98 12 1.66
22 0.629 0.500 0.459- 14 1.64 12 1.65
23 0.638 0.715 0.328- 61 0.97 13 1.67
24 0.688 0.772 0.452- 62 0.98 13 1.65
25 0.394 0.473 0.402- 10 1.74 9 1.75 11 1.75
26 0.348 0.460 0.573- 49 1.01 48 1.02 11 1.71
27 0.461 0.554 0.341- 50 0.99 51 1.01 10 1.74
28 0.588 0.371 0.448- 15 1.71 14 1.74 16 1.79
29 0.600 0.386 0.644- 69 1.00 70 1.01 16 1.72
30 0.603 0.259 0.324- 72 1.02 71 1.02 15 1.72
31 0.206 0.498 0.388- 1 1.10
32 0.225 0.577 0.353- 1 1.11
33 0.258 0.542 0.158- 17 0.98
34 0.264 0.373 0.347- 2 1.10
35 0.301 0.377 0.255- 2 1.10
36 0.243 0.379 0.237- 2 1.10
37 0.112 0.462 0.180- 3 1.10
38 0.123 0.438 0.293- 3 1.10
39 0.161 0.415 0.207- 3 1.10
40 0.176 0.584 0.111- 19 0.97
41 0.107 0.582 0.303- 20 0.96
42 0.376 0.559 0.272- 9 1.50
43 0.362 0.597 0.425- 9 1.49
44 0.477 0.431 0.409- 10 1.49
45 0.449 0.444 0.261- 10 1.46
46 0.345 0.370 0.451- 11 1.49
47 0.416 0.388 0.526- 11 1.49
48 0.316 0.475 0.563- 26 1.02
49 0.364 0.489 0.617- 26 1.01
50 0.490 0.570 0.316- 27 0.99
51 0.454 0.583 0.394- 27 1.01
52 0.644 0.643 0.557- 4 1.10
53 0.684 0.627 0.473- 4 1.10
54 0.611 0.625 0.307- 21 0.98
55 0.560 0.581 0.577- 5 1.08
56 0.539 0.536 0.488- 5 1.08
57 0.536 0.624 0.486- 5 1.09
58 0.593 0.826 0.453- 6 1.10
59 0.595 0.782 0.555- 6 1.10
60 0.562 0.752 0.467- 6 1.10
61 0.644 0.753 0.289- 23 0.97
62 0.689 0.805 0.500- 24 0.98
63 0.645 0.417 0.334- 14 1.51
64 0.674 0.400 0.486- 14 1.48
65 0.527 0.290 0.394- 15 1.50
66 0.561 0.365 0.282- 15 1.51
67 0.527 0.416 0.565- 16 1.48
68 0.547 0.297 0.568- 16 1.51
69 0.605 0.434 0.659- 29 1.00
70 0.626 0.357 0.657- 29 1.01
71 0.628 0.270 0.279- 30 1.02
72 0.613 0.220 0.364- 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)
0.217002630 0.526389640 0.328966990
0.269297410 0.395925720 0.281438030
0.138943280 0.455213860 0.230373250
0.649124860 0.642706770 0.483629760
0.556071100 0.581575140 0.504842380
0.593738240 0.775550020 0.482252380
0.270067190 0.488835650 0.286933690
0.170364810 0.535109110 0.248499710
0.360216590 0.538061100 0.362955830
0.445962880 0.470413500 0.351852790
0.375855360 0.420567540 0.488703880
0.609467060 0.576353590 0.441974190
0.642244160 0.727930600 0.437113910
0.635061150 0.421618780 0.432662830
0.569564800 0.322219030 0.362882790
0.564027560 0.367823610 0.557332680
0.283347010 0.520528050 0.188760960
0.308030840 0.511703410 0.360007400
0.194816820 0.561937690 0.154545330
0.134613550 0.595386700 0.276622330
0.597892020 0.585463950 0.334666930
0.628588060 0.500298620 0.459413670
0.637972520 0.715125570 0.327674110
0.688298740 0.771914990 0.451648070
0.393573700 0.472642190 0.401563110
0.347647450 0.459826200 0.573188200
0.461177270 0.554184960 0.341035410
0.588334660 0.371327860 0.448466800
0.599608300 0.386049440 0.643667670
0.603346760 0.259133480 0.323548830
0.205648780 0.498036300 0.387794530
0.225323800 0.577209970 0.352688820
0.258381200 0.542426700 0.158454010
0.264061730 0.372995330 0.347128540
0.300993000 0.376954940 0.254748430
0.242669380 0.378949270 0.236679440
0.112387950 0.461526000 0.180298730
0.123418950 0.437880230 0.292911300
0.161276380 0.415103880 0.207026740
0.176280240 0.584353340 0.111143390
0.106643240 0.582305320 0.302649040
0.375864440 0.558757670 0.272271820
0.362140520 0.596534930 0.424729600
0.477027140 0.431295790 0.409264970
0.448588660 0.444120700 0.261320280
0.344671560 0.370097800 0.450896110
0.416251850 0.388101130 0.526260150
0.315826710 0.475481780 0.562660910
0.363907040 0.489490740 0.617261030
0.489592860 0.570453460 0.315692050
0.453942860 0.583322990 0.394175930
0.644171860 0.643196820 0.556537090
0.683645090 0.626528710 0.473288350
0.611216870 0.625229100 0.306782230
0.559610660 0.581131590 0.576567480
0.538567980 0.536197720 0.487526410
0.535633190 0.624171530 0.485838440
0.592696120 0.825893710 0.452797800
0.595426800 0.781732350 0.555084560
0.561663750 0.751633230 0.467185560
0.644254730 0.752689020 0.288720840
0.688770570 0.805005980 0.499508620
0.645417120 0.416917450 0.334468320
0.673755420 0.399898950 0.486043510
0.527181770 0.289810720 0.394485360
0.560537190 0.364885060 0.281550180
0.526811800 0.416031440 0.564576480
0.546853290 0.297495060 0.567826190
0.605238550 0.434053580 0.658839940
0.626363940 0.357392760 0.656754720
0.628033280 0.269906430 0.278559820
0.612672880 0.220286750 0.363586250
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)
0.21700263 0.52638964 0.32896699
0.26929741 0.39592572 0.28143803
0.13894328 0.45521386 0.23037325
0.64912486 0.64270677 0.48362976
0.55607110 0.58157514 0.50484238
0.59373824 0.77555002 0.48225238
0.27006719 0.48883565 0.28693369
0.17036481 0.53510911 0.24849971
0.36021659 0.53806110 0.36295583
0.44596288 0.47041350 0.35185279
0.37585536 0.42056754 0.48870388
0.60946706 0.57635359 0.44197419
0.64224416 0.72793060 0.43711391
0.63506115 0.42161878 0.43266283
0.56956480 0.32221903 0.36288279
0.56402756 0.36782361 0.55733268
0.28334701 0.52052805 0.18876096
0.30803084 0.51170341 0.36000740
0.19481682 0.56193769 0.15454533
0.13461355 0.59538670 0.27662233
0.59789202 0.58546395 0.33466693
0.62858806 0.50029862 0.45941367
0.63797252 0.71512557 0.32767411
0.68829874 0.77191499 0.45164807
0.39357370 0.47264219 0.40156311
0.34764745 0.45982620 0.57318820
0.46117727 0.55418496 0.34103541
0.58833466 0.37132786 0.44846680
0.59960830 0.38604944 0.64366767
0.60334676 0.25913348 0.32354883
0.20564878 0.49803630 0.38779453
0.22532380 0.57720997 0.35268882
0.25838120 0.54242670 0.15845401
0.26406173 0.37299533 0.34712854
0.30099300 0.37695494 0.25474843
0.24266938 0.37894927 0.23667944
0.11238795 0.46152600 0.18029873
0.12341895 0.43788023 0.29291130
0.16127638 0.41510388 0.20702674
0.17628024 0.58435334 0.11114339
0.10664324 0.58230532 0.30264904
0.37586444 0.55875767 0.27227182
0.36214052 0.59653493 0.42472960
0.47702714 0.43129579 0.40926497
0.44858866 0.44412070 0.26132028
0.34467156 0.37009780 0.45089611
0.41625185 0.38810113 0.52626015
0.31582671 0.47548178 0.56266091
0.36390704 0.48949074 0.61726103
0.48959286 0.57045346 0.31569205
0.45394286 0.58332299 0.39417593
0.64417186 0.64319682 0.55653709
0.68364509 0.62652871 0.47328835
0.61121687 0.62522910 0.30678223
0.55961066 0.58113159 0.57656748
0.53856798 0.53619772 0.48752641
0.53563319 0.62417153 0.48583844
0.59269612 0.82589371 0.45279780
0.59542680 0.78173235 0.55508456
0.56166375 0.75163323 0.46718556
0.64425473 0.75268902 0.28872084
0.68877057 0.80500598 0.49950862
0.64541712 0.41691745 0.33446832
0.67375542 0.39989895 0.48604351
0.52718177 0.28981072 0.39448536
0.56053719 0.36488506 0.28155018
0.52681180 0.41603144 0.56457648
0.54685329 0.29749506 0.56782619
0.60523855 0.43405358 0.65883994
0.62636394 0.35739276 0.65675472
0.62803328 0.26990643 0.27855982
0.61267288 0.22028675 0.36358625
position of ions in cartesian coordinates (Angst):
6.51007890 10.52779280 4.93450485
8.07892230 7.91851440 4.22157045
4.16829840 9.10427720 3.45559875
19.47374580 12.85413540 7.25444640
16.68213300 11.63150280 7.57263570
17.81214720 15.51100040 7.23378570
8.10201570 9.77671300 4.30400535
5.11094430 10.70218220 3.72749565
10.80649770 10.76122200 5.44433745
13.37888640 9.40827000 5.27779185
11.27566080 8.41135080 7.33055820
18.28401180 11.52707180 6.62961285
19.26732480 14.55861200 6.55670865
19.05183450 8.43237560 6.48994245
17.08694400 6.44438060 5.44324185
16.92082680 7.35647220 8.35999020
8.50041030 10.41056100 2.83141440
9.24092520 10.23406820 5.40011100
5.84450460 11.23875380 2.31817995
4.03840650 11.90773400 4.14933495
17.93676060 11.70927900 5.02000395
18.85764180 10.00597240 6.89120505
19.13917560 14.30251140 4.91511165
20.64896220 15.43829980 6.77472105
11.80721100 9.45284380 6.02344665
10.42942350 9.19652400 8.59782300
13.83531810 11.08369920 5.11553115
17.65003980 7.42655720 6.72700200
17.98824900 7.72098880 9.65501505
18.10040280 5.18266960 4.85323245
6.16946340 9.96072600 5.81691795
6.75971400 11.54419940 5.29033230
7.75143600 10.84853400 2.37681015
7.92185190 7.45990660 5.20692810
9.02979000 7.53909880 3.82122645
7.28008140 7.57898540 3.55019160
3.37163850 9.23052000 2.70448095
3.70256850 8.75760460 4.39366950
4.83829140 8.30207760 3.10540110
5.28840720 11.68706680 1.66715085
3.19929720 11.64610640 4.53973560
11.27593320 11.17515340 4.08407730
10.86421560 11.93069860 6.37094400
14.31081420 8.62591580 6.13897455
13.45765980 8.88241400 3.91980420
10.34014680 7.40195600 6.76344165
12.48755550 7.76202260 7.89390225
9.47480130 9.50963560 8.43991365
10.91721120 9.78981480 9.25891545
14.68778580 11.40906920 4.73538075
13.61828580 11.66645980 5.91263895
19.32515580 12.86393640 8.34805635
20.50935270 12.53057420 7.09932525
18.33650610 12.50458200 4.60173345
16.78831980 11.62263180 8.64851220
16.15703940 10.72395440 7.31289615
16.06899570 12.48343060 7.28757660
17.78088360 16.51787420 6.79196700
17.86280400 15.63464700 8.32626840
16.84991250 15.03266460 7.00778340
19.32764190 15.05378040 4.33081260
20.66311710 16.10011960 7.49262930
19.36251360 8.33834900 5.01702480
20.21266260 7.99797900 7.29065265
15.81545310 5.79621440 5.91728040
16.81611570 7.29770120 4.22325270
15.80435400 8.32062880 8.46864720
16.40559870 5.94990120 8.51739285
18.15715650 8.68107160 9.88259910
18.79091820 7.14785520 9.85132080
18.84099840 5.39812860 4.17839730
18.38018640 4.40573500 5.45379375
--------------------------------------------------------------------------------------------------------
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 563030. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7998. 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 2400
Maximum index for augmentation-charges 1426 (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) : 0.1452907E+04 (-0.4425647E+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 = 14825.34412875
-Hartree energ DENC = -20334.94647752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.36526767
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04762740
eigenvalues EBANDS = -1107.75333169
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.90716678 eV
energy without entropy = 1452.85953938 energy(sigma->0) = 1452.89129098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1222165E+04 (-0.1145078E+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 = 14825.34412875
-Hartree energ DENC = -20334.94647752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.36526767
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03696273
eigenvalues EBANDS = -2329.90725293
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.74258087 eV
energy without entropy = 230.70561814 energy(sigma->0) = 230.73025996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5956506E+03 (-0.5921804E+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 = 14825.34412875
-Hartree energ DENC = -20334.94647752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.36526767
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02657459
eigenvalues EBANDS = -2925.54742121
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.90797555 eV
energy without entropy = -364.93455014 energy(sigma->0) = -364.91683375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6879614E+02 (-0.6853529E+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 = 14825.34412875
-Hartree energ DENC = -20334.94647752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.36526767
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02857157
eigenvalues EBANDS = -2994.34555560
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.70411295 eV
energy without entropy = -433.73268452 energy(sigma->0) = -433.71363681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1539201E+01 (-0.1536538E+01)
number of electron 183.9999932 magnetization
augmentation part 8.3138793 magnetization
Broyden mixing:
rms(total) = 0.42930E+01 rms(broyden)= 0.42905E+01
rms(prec ) = 0.44534E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14825.34412875
-Hartree energ DENC = -20334.94647752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.36526767
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02897806
eigenvalues EBANDS = -2995.88516350
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.24331437 eV
energy without entropy = -435.27229243 energy(sigma->0) = -435.25297372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4646199E+02 (-0.1503409E+02)
number of electron 183.9999944 magnetization
augmentation part 6.4119663 magnetization
Broyden mixing:
rms(total) = 0.21001E+01 rms(broyden)= 0.20993E+01
rms(prec ) = 0.21387E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1523
1.1523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14825.34412875
-Hartree energ DENC = -20765.72266313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.78928416
PAW double counting = 10179.46923861 -10034.02586619
entropy T*S EENTRO = 0.04565080
eigenvalues EBANDS = -2538.92280761
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.78132903 eV
energy without entropy = -388.82697983 energy(sigma->0) = -388.79654596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.3518518E+01 (-0.1399862E+01)
number of electron 183.9999945 magnetization
augmentation part 6.1179112 magnetization
Broyden mixing:
rms(total) = 0.10477E+01 rms(broyden)= 0.10474E+01
rms(prec ) = 0.10728E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2842
1.2842 1.2842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14825.34412875
-Hartree energ DENC = -20910.32765901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.06505922
PAW double counting = 15165.90021759 -15021.20169114
entropy T*S EENTRO = 0.02530206
eigenvalues EBANDS = -2398.30987455
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.26281149 eV
energy without entropy = -385.28811355 energy(sigma->0) = -385.27124551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1475807E+01 (-0.2158420E+00)
number of electron 183.9999946 magnetization
augmentation part 6.2103987 magnetization
Broyden mixing:
rms(total) = 0.44489E+00 rms(broyden)= 0.44480E+00
rms(prec ) = 0.46502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4603
2.2388 1.0711 1.0711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14825.34412875
-Hartree energ DENC = -20983.44635584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.02946304
PAW double counting = 17413.25695089 -17268.77343948
entropy T*S EENTRO = 0.03993119
eigenvalues EBANDS = -2327.47938828
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.78700413 eV
energy without entropy = -383.82693532 energy(sigma->0) = -383.80031453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5444725E+00 (-0.2021929E+00)
number of electron 183.9999945 magnetization
augmentation part 6.1890728 magnetization
Broyden mixing:
rms(total) = 0.13702E+00 rms(broyden)= 0.13686E+00
rms(prec ) = 0.15564E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3062
2.2958 1.0490 0.9399 0.9399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14825.34412875
-Hartree energ DENC = -21065.57605795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.11890624
PAW double counting = 19090.29700931 -18946.11756006
entropy T*S EENTRO = 0.02395017
eigenvalues EBANDS = -2248.57461365
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24253162 eV
energy without entropy = -383.26648178 energy(sigma->0) = -383.25051500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7092356E-01 (-0.2927797E-01)
number of electron 183.9999945 magnetization
augmentation part 6.1802685 magnetization
Broyden mixing:
rms(total) = 0.89714E-01 rms(broyden)= 0.89649E-01
rms(prec ) = 0.10640E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2462
2.2915 1.1601 0.9708 0.9042 0.9042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14825.34412875
-Hartree energ DENC = -21084.80625783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67300395
PAW double counting = 19209.04147656 -19064.84667773
entropy T*S EENTRO = 0.02015258
eigenvalues EBANDS = -2229.83913994
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.17160806 eV
energy without entropy = -383.19176064 energy(sigma->0) = -383.17832559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3837090E-01 (-0.6530215E-02)
number of electron 183.9999945 magnetization
augmentation part 6.1745559 magnetization
Broyden mixing:
rms(total) = 0.58418E-01 rms(broyden)= 0.58397E-01
rms(prec ) = 0.75214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3136
2.1943 1.6277 0.9353 0.9353 1.0945 1.0945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14825.34412875
-Hartree energ DENC = -21098.13397836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.94288122
PAW double counting = 19224.34428008 -19080.11285046
entropy T*S EENTRO = 0.02992980
eigenvalues EBANDS = -2216.78933378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13323716 eV
energy without entropy = -383.16316696 energy(sigma->0) = -383.14321376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1428612E-01 (-0.1993072E-01)
number of electron 183.9999945 magnetization
augmentation part 6.1707358 magnetization
Broyden mixing:
rms(total) = 0.91346E-01 rms(broyden)= 0.91203E-01
rms(prec ) = 0.10479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2077
2.1101 2.1101 1.0949 1.0949 0.7651 0.7651 0.5138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14825.34412875
-Hartree energ DENC = -21118.93283241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28933247
PAW double counting = 19203.82429986 -19059.52973495
entropy T*S EENTRO = 0.03098546
eigenvalues EBANDS = -2196.38683581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11895104 eV
energy without entropy = -383.14993650 energy(sigma->0) = -383.12927952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2122405E-01 (-0.1051406E-01)
number of electron 183.9999945 magnetization
augmentation part 6.1725926 magnetization
Broyden mixing:
rms(total) = 0.36352E-01 rms(broyden)= 0.36133E-01
rms(prec ) = 0.47556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2051
2.2457 2.2457 1.1252 1.1252 0.8709 0.8355 0.8355 0.3570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14825.34412875
-Hartree energ DENC = -21126.21351924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38662226
PAW double counting = 19188.43034676 -19044.11389068
entropy T*S EENTRO = 0.03870199
eigenvalues EBANDS = -2189.21182242
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09772698 eV
energy without entropy = -383.13642897 energy(sigma->0) = -383.11062765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3241193E-03 (-0.2020658E-02)
number of electron 183.9999945 magnetization
augmentation part 6.1706328 magnetization
Broyden mixing:
rms(total) = 0.46421E-01 rms(broyden)= 0.46357E-01
rms(prec ) = 0.54956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2727
2.5612 2.5612 1.1856 1.1856 0.9772 0.9772 0.9550 0.5257 0.5257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14825.34412875
-Hartree energ DENC = -21137.91441104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56675204
PAW double counting = 19183.26912647 -19038.93518412
entropy T*S EENTRO = 0.04143653
eigenvalues EBANDS = -2177.71160532
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09805110 eV
energy without entropy = -383.13948763 energy(sigma->0) = -383.11186328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5573480E-04 (-0.8370551E-03)
number of electron 183.9999945 magnetization
augmentation part 6.1677361 magnetization
Broyden mixing:
rms(total) = 0.35198E-01 rms(broyden)= 0.35195E-01
rms(prec ) = 0.41312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3227
3.2003 2.5673 1.3300 1.3300 1.0273 1.0273 0.7424 0.7424 0.7905 0.4693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14825.34412875
-Hartree energ DENC = -21152.73489953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76929532
PAW double counting = 19170.85812134 -19026.50472259
entropy T*S EENTRO = 0.04151030
eigenvalues EBANDS = -2163.11324602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09810684 eV
energy without entropy = -383.13961713 energy(sigma->0) = -383.11194360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5054357E-02 (-0.8986798E-03)
number of electron 183.9999945 magnetization
augmentation part 6.1663497 magnetization
Broyden mixing:
rms(total) = 0.11387E-01 rms(broyden)= 0.11279E-01
rms(prec ) = 0.16071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3256
3.4780 2.5074 1.3581 1.3581 1.0654 1.0654 0.7916 0.7916 0.9088 0.7701
0.4876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14825.34412875
-Hartree energ DENC = -21162.87918556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.86581707
PAW double counting = 19149.59322215 -19005.22487345
entropy T*S EENTRO = 0.03921264
eigenvalues EBANDS = -2153.08318838
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.10316119 eV
energy without entropy = -383.14237383 energy(sigma->0) = -383.11623207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1051007E-01 (-0.3248900E-03)
number of electron 183.9999945 magnetization
augmentation part 6.1667869 magnetization
Broyden mixing:
rms(total) = 0.12870E-01 rms(broyden)= 0.12835E-01
rms(prec ) = 0.15750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3878
3.9709 2.4744 1.7224 1.2390 1.2390 1.2046 1.0430 1.0430 0.7912 0.7912
0.6424 0.4925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14825.34412875
-Hartree energ DENC = -21169.03698249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.90075142
PAW double counting = 19143.72086937 -18999.34660561
entropy T*S EENTRO = 0.03860542
eigenvalues EBANDS = -2146.97614372
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.11367126 eV
energy without entropy = -383.15227668 energy(sigma->0) = -383.12653974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8682645E-02 (-0.9610745E-04)
number of electron 183.9999945 magnetization
augmentation part 6.1665520 magnetization
Broyden mixing:
rms(total) = 0.14222E-01 rms(broyden)= 0.14218E-01
rms(prec ) = 0.16162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
4.8969 2.5379 2.0265 1.3879 1.1240 1.1240 1.0924 1.0924 0.7992 0.7992
0.8975 0.7795 0.4861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14825.34412875
-Hartree energ DENC = -21174.25771614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.92943035
PAW double counting = 19142.36850121 -18997.99256762
entropy T*S EENTRO = 0.03847222
eigenvalues EBANDS = -2141.79430827
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12235391 eV
energy without entropy = -383.16082613 energy(sigma->0) = -383.13517798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6950232E-02 (-0.1407582E-03)
number of electron 183.9999945 magnetization
augmentation part 6.1662892 magnetization
Broyden mixing:
rms(total) = 0.44266E-02 rms(broyden)= 0.43901E-02
rms(prec ) = 0.55290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5432
5.7142 2.5981 2.3900 1.6006 1.2317 1.2317 1.1087 1.1087 0.7979 0.7979
0.9250 0.9250 0.6887 0.4868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14825.34412875
-Hartree energ DENC = -21178.04679485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94532788
PAW double counting = 19139.86005324 -18995.48329332
entropy T*S EENTRO = 0.03913111
eigenvalues EBANDS = -2138.02956255
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12930414 eV
energy without entropy = -383.16843525 energy(sigma->0) = -383.14234784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6677707E-02 (-0.7639504E-04)
number of electron 183.9999945 magnetization
augmentation part 6.1658962 magnetization
Broyden mixing:
rms(total) = 0.35032E-02 rms(broyden)= 0.34915E-02
rms(prec ) = 0.41180E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5270
5.8832 2.6719 2.4909 1.5615 1.5615 1.0379 1.0379 1.0427 1.0427 0.9067
0.9067 0.7969 0.7969 0.6808 0.4868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14825.34412875
-Hartree energ DENC = -21179.81788001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94590918
PAW double counting = 19143.08773596 -18998.71168955
entropy T*S EENTRO = 0.03908567
eigenvalues EBANDS = -2136.26497742
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13598185 eV
energy without entropy = -383.17506751 energy(sigma->0) = -383.14901040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2443143E-02 (-0.1189350E-04)
number of electron 183.9999945 magnetization
augmentation part 6.1659964 magnetization
Broyden mixing:
rms(total) = 0.27364E-02 rms(broyden)= 0.27340E-02
rms(prec ) = 0.32797E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5627
6.4208 2.9190 2.4316 1.6256 1.6256 1.2093 1.2093 1.0784 1.0309 1.0309
0.7997 0.7997 0.8463 0.8463 0.4867 0.6442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14825.34412875
-Hartree energ DENC = -21180.29663155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94420593
PAW double counting = 19145.56984253 -19001.19399877
entropy T*S EENTRO = 0.03922472
eigenvalues EBANDS = -2135.78690218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.13842499 eV
energy without entropy = -383.17764971 energy(sigma->0) = -383.15149990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.2643761E-02 (-0.1546900E-04)
number of electron 183.9999945 magnetization
augmentation part 6.1661847 magnetization
Broyden mixing:
rms(total) = 0.22992E-02 rms(broyden)= 0.22985E-02
rms(prec ) = 0.27146E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6273
7.0963 3.3096 2.3211 2.3211 1.3543 1.3543 1.1416 1.1416 1.1578 1.1578
0.8161 0.8161 0.9766 0.7742 0.7742 0.4868 0.6646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14825.34412875
-Hartree energ DENC = -21180.75251400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94017839
PAW double counting = 19147.42692720 -19003.05087543
entropy T*S EENTRO = 0.03923494
eigenvalues EBANDS = -2135.32985420
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14106875 eV
energy without entropy = -383.18030370 energy(sigma->0) = -383.15414707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2679289E-02 (-0.1187046E-04)
number of electron 183.9999945 magnetization
augmentation part 6.1661143 magnetization
Broyden mixing:
rms(total) = 0.17332E-02 rms(broyden)= 0.17328E-02
rms(prec ) = 0.19666E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6655
7.7431 3.7163 2.4294 2.4294 1.4829 1.4829 1.1240 1.1240 1.0795 1.0795
0.8140 0.8140 0.9461 0.9461 0.8064 0.8064 0.4868 0.6688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14825.34412875
-Hartree energ DENC = -21181.10952362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93573384
PAW double counting = 19149.30807688 -19004.93193081
entropy T*S EENTRO = 0.03917966
eigenvalues EBANDS = -2134.97111834
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14374804 eV
energy without entropy = -383.18292770 energy(sigma->0) = -383.15680793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8806629E-03 (-0.6259174E-05)
number of electron 183.9999945 magnetization
augmentation part 6.1660083 magnetization
Broyden mixing:
rms(total) = 0.89559E-03 rms(broyden)= 0.88836E-03
rms(prec ) = 0.10575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6720
7.7692 4.1328 2.4311 2.4311 1.5613 1.5613 1.1513 1.1513 1.0814 1.0814
0.9182 0.9182 0.8108 0.8108 0.9713 0.9193 0.9193 0.4868 0.6602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14825.34412875
-Hartree energ DENC = -21181.22979821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93383213
PAW double counting = 19148.81946342 -19004.44322413
entropy T*S EENTRO = 0.03902589
eigenvalues EBANDS = -2134.84976214
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14462870 eV
energy without entropy = -383.18365459 energy(sigma->0) = -383.15763733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6944357E-03 (-0.2973867E-05)
number of electron 183.9999945 magnetization
augmentation part 6.1659843 magnetization
Broyden mixing:
rms(total) = 0.82476E-03 rms(broyden)= 0.82346E-03
rms(prec ) = 0.93129E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6921
8.0673 4.5108 2.5637 2.5637 1.6060 1.4027 1.4027 1.1193 1.1193 1.1329
1.1329 0.8138 0.8138 0.8878 0.8878 0.9100 0.9100 0.4868 0.8481 0.6635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14825.34412875
-Hartree energ DENC = -21181.23774592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93244334
PAW double counting = 19148.57430222 -19004.19842913
entropy T*S EENTRO = 0.03909678
eigenvalues EBANDS = -2134.84082478
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14532314 eV
energy without entropy = -383.18441992 energy(sigma->0) = -383.15835540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3064170E-03 (-0.8478478E-06)
number of electron 183.9999945 magnetization
augmentation part 6.1659505 magnetization
Broyden mixing:
rms(total) = 0.54499E-03 rms(broyden)= 0.54331E-03
rms(prec ) = 0.61077E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6800
8.1615 4.6134 2.5434 2.5434 2.0853 1.3623 1.3623 1.1220 1.1220 1.2927
0.9713 0.9713 1.0351 1.0351 0.8058 0.8058 0.4868 0.7643 0.7643 0.6639
0.7680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14825.34412875
-Hartree energ DENC = -21181.28027994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93223017
PAW double counting = 19148.53584842 -19004.15990340
entropy T*S EENTRO = 0.03906801
eigenvalues EBANDS = -2134.79842716
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14562956 eV
energy without entropy = -383.18469757 energy(sigma->0) = -383.15865223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1223001E-03 (-0.5729987E-06)
number of electron 183.9999945 magnetization
augmentation part 6.1659866 magnetization
Broyden mixing:
rms(total) = 0.32336E-03 rms(broyden)= 0.32322E-03
rms(prec ) = 0.37954E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7209
8.3715 5.2237 2.7442 2.7442 2.0739 1.5333 1.5333 1.1234 1.1234 1.0728
1.0728 1.1324 1.1324 0.4868 0.8129 0.8129 0.9133 0.9133 0.7966 0.7966
0.6647 0.7804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14825.34412875
-Hartree energ DENC = -21181.28354695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93182147
PAW double counting = 19148.28614701 -19003.91020131
entropy T*S EENTRO = 0.03907280
eigenvalues EBANDS = -2134.79487922
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14575186 eV
energy without entropy = -383.18482466 energy(sigma->0) = -383.15877613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1519733E-03 (-0.6539596E-06)
number of electron 183.9999945 magnetization
augmentation part 6.1660071 magnetization
Broyden mixing:
rms(total) = 0.24664E-03 rms(broyden)= 0.24574E-03
rms(prec ) = 0.28677E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7234
8.5399 5.5313 2.8222 2.5425 2.0922 2.0922 1.1361 1.1361 1.2710 1.2710
1.0961 1.0961 1.0900 1.0900 0.4868 0.8171 0.8171 0.6665 0.8341 0.8339
0.8339 0.7710 0.7710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14825.34412875
-Hartree energ DENC = -21181.29509464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93161864
PAW double counting = 19148.10612533 -19003.73013808
entropy T*S EENTRO = 0.03910616
eigenvalues EBANDS = -2134.78335559
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14590383 eV
energy without entropy = -383.18500999 energy(sigma->0) = -383.15893922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4678302E-04 (-0.2435292E-06)
number of electron 183.9999945 magnetization
augmentation part 6.1660028 magnetization
Broyden mixing:
rms(total) = 0.18762E-03 rms(broyden)= 0.18755E-03
rms(prec ) = 0.21666E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7263
8.5536 5.7734 2.9026 2.7903 2.1530 1.5585 1.5585 1.3573 1.3573 1.1529
1.1529 1.2183 0.9958 0.9958 0.4868 0.8161 0.8161 0.9500 0.9500 0.8155
0.8155 0.6679 0.7966 0.7966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14825.34412875
-Hartree energ DENC = -21181.30375980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93169923
PAW double counting = 19148.12684096 -19003.75086215
entropy T*S EENTRO = 0.03909759
eigenvalues EBANDS = -2134.77480079
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14595061 eV
energy without entropy = -383.18504820 energy(sigma->0) = -383.15898314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3884360E-04 (-0.1707837E-06)
number of electron 183.9999945 magnetization
augmentation part 6.1659928 magnetization
Broyden mixing:
rms(total) = 0.98354E-04 rms(broyden)= 0.97965E-04
rms(prec ) = 0.11460E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7721
8.6602 6.2099 3.4571 2.4641 2.4641 1.9098 1.9098 1.1434 1.1434 1.3036
1.3036 1.4422 1.0500 1.0500 0.4868 0.8175 0.8175 0.8969 0.8969 1.0148
0.7806 0.7806 0.6668 0.8166 0.8166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14825.34412875
-Hartree energ DENC = -21181.31299414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93179811
PAW double counting = 19148.00394593 -19003.62796637
entropy T*S EENTRO = 0.03908450
eigenvalues EBANDS = -2134.76569183
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14598946 eV
energy without entropy = -383.18507396 energy(sigma->0) = -383.15901762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2559422E-04 (-0.1102713E-06)
number of electron 183.9999945 magnetization
augmentation part 6.1659874 magnetization
Broyden mixing:
rms(total) = 0.12214E-03 rms(broyden)= 0.12198E-03
rms(prec ) = 0.13170E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8029
8.7144 6.6796 4.1523 2.6286 2.6286 1.7486 1.7070 1.7070 1.3108 1.3108
1.1627 1.1627 1.1441 0.9767 0.9767 0.4868 0.8161 0.8161 0.9601 0.9601
0.8862 0.8862 0.7843 0.7843 0.6661 0.8176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14825.34412875
-Hartree energ DENC = -21181.32238901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93189827
PAW double counting = 19148.07338916 -19003.69741965
entropy T*S EENTRO = 0.03908212
eigenvalues EBANDS = -2134.75641029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14601505 eV
energy without entropy = -383.18509718 energy(sigma->0) = -383.15904243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1062851E-04 (-0.5536458E-07)
number of electron 183.9999945 magnetization
augmentation part 6.1659878 magnetization
Broyden mixing:
rms(total) = 0.47865E-04 rms(broyden)= 0.47799E-04
rms(prec ) = 0.53030E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8102
8.7617 6.9072 4.4116 2.7457 2.4756 1.9426 1.9426 1.3847 1.3847 1.1518
1.1518 1.3424 1.2457 1.2457 1.0437 1.0437 0.4868 0.8164 0.8164 0.9005
0.9005 0.9479 0.7732 0.7732 0.6666 0.8061 0.8061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14825.34412875
-Hartree energ DENC = -21181.32625253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93192459
PAW double counting = 19148.13039945 -19003.75443277
entropy T*S EENTRO = 0.03908742
eigenvalues EBANDS = -2134.75258619
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14602568 eV
energy without entropy = -383.18511310 energy(sigma->0) = -383.15905482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4858110E-05 (-0.5265241E-07)
number of electron 183.9999945 magnetization
augmentation part 6.1659878 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14825.34412875
-Hartree energ DENC = -21181.32485738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.93181825
PAW double counting = 19148.13855850 -19003.76257189
entropy T*S EENTRO = 0.03908819
eigenvalues EBANDS = -2134.75390056
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14603054 eV
energy without entropy = -383.18511873 energy(sigma->0) = -383.15905993
--------------------------------------------------------------------------------------------------------
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 -57.5151 2 -57.3873 3 -57.9375 4 -57.6495 5 -57.3852
6 -58.0227 7 -92.9657 8 -93.4688 9 -93.0108 10 -92.7752
11 -92.6969 12 -93.1946 13 -93.5487 14 -93.1696 15 -92.6563
16 -92.9878 17 -79.3514 18 -79.6314 19 -80.3983 20 -80.2004
21 -79.5956 22 -79.9046 23 -80.5349 24 -80.3180 25 -71.9370
26 -72.1009 27 -72.1810 28 -72.0007 29 -72.5298 30 -72.1191
31 -41.6788 32 -41.5654 33 -43.4119 34 -41.2096 35 -41.1707
36 -41.2842 37 -41.7194 38 -41.7587 39 -41.6854 40 -44.7681
41 -44.7418 42 -39.6121 43 -39.7957 44 -39.7237 45 -39.9037
46 -39.6322 47 -39.7971 48 -42.8427 49 -42.9005 50 -43.1561
51 -42.9703 52 -41.7946 53 -41.7317 54 -43.6060 55 -41.4809
56 -41.3771 57 -41.4399 58 -41.8415 59 -41.8656 60 -41.8040
61 -44.8580 62 -44.6831 63 -39.7798 64 -39.9803 65 -39.6102
66 -39.5011 67 -39.9609 68 -39.8336 69 -43.3941 70 -43.3524
71 -42.7844 72 -42.8456
E-fermi : -5.0779 XC(G=0): -1.0258 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1174 2.00000
2 -24.9866 2.00000
3 -24.5429 2.00000
4 -24.4468 2.00000
5 -24.2348 2.00000
6 -24.0429 2.00000
7 -23.7314 2.00000
8 -23.5058 2.00000
9 -20.7871 2.00000
10 -20.6003 2.00000
11 -20.2917 2.00000
12 -20.2868 2.00000
13 -19.6265 2.00000
14 -19.5144 2.00000
15 -17.3298 2.00000
16 -17.1988 2.00000
17 -16.8625 2.00000
18 -16.6793 2.00000
19 -16.4236 2.00000
20 -16.2719 2.00000
21 -13.7740 2.00000
22 -13.5693 2.00000
23 -13.4594 2.00000
24 -13.1544 2.00000
25 -12.8657 2.00000
26 -12.8422 2.00000
27 -12.5924 2.00000
28 -12.4858 2.00000
29 -12.2764 2.00000
30 -12.1219 2.00000
31 -11.7826 2.00000
32 -11.7380 2.00000
33 -11.5824 2.00000
34 -11.3299 2.00000
35 -11.2979 2.00000
36 -11.2364 2.00000
37 -10.5975 2.00000
38 -10.4566 2.00000
39 -10.2843 2.00000
40 -10.1462 2.00000
41 -10.0293 2.00000
42 -9.9003 2.00000
43 -9.8827 2.00000
44 -9.7472 2.00000
45 -9.6882 2.00000
46 -9.6524 2.00000
47 -9.5272 2.00000
48 -9.4911 2.00000
49 -9.4141 2.00000
50 -9.3457 2.00000
51 -9.3142 2.00000
52 -9.2690 2.00000
53 -9.1068 2.00000
54 -9.0773 2.00000
55 -9.0575 2.00000
56 -8.9190 2.00000
57 -8.8584 2.00000
58 -8.7405 2.00000
59 -8.6904 2.00000
60 -8.6088 2.00000
61 -8.4713 2.00000
62 -8.3732 2.00000
63 -8.2230 2.00000
64 -8.1757 2.00000
65 -8.1624 2.00000
66 -8.0595 2.00000
67 -7.9773 2.00000
68 -7.8942 2.00000
69 -7.8821 2.00000
70 -7.7543 2.00000
71 -7.5666 2.00000
72 -7.5554 2.00000
73 -7.4938 2.00000
74 -7.3458 2.00000
75 -7.2335 2.00000
76 -7.1639 2.00000
77 -7.0188 2.00000
78 -6.9929 2.00000
79 -6.8611 2.00000
80 -6.8008 2.00000
81 -6.7947 2.00000
82 -6.6876 2.00000
83 -6.6382 2.00000
84 -6.5204 2.00000
85 -6.1650 2.00000
86 -6.0523 2.00000
87 -5.9086 2.00000
88 -5.7563 2.00002
89 -5.6362 2.00057
90 -5.3343 2.06999
91 -5.2673 2.03745
92 -5.2103 1.89197
93 -0.8533 -0.00000
94 -0.7282 -0.00000
95 -0.4271 -0.00000
96 -0.2872 -0.00000
97 -0.1802 -0.00000
98 -0.1293 -0.00000
99 -0.0401 -0.00000
100 -0.0068 -0.00000
101 0.1725 -0.00000
102 0.2422 -0.00000
103 0.2548 0.00000
104 0.3418 0.00000
105 0.3910 0.00000
106 0.4106 0.00000
107 0.5159 0.00000
108 0.5326 0.00000
109 0.5439 0.00000
110 0.6206 0.00000
111 0.6393 0.00000
112 0.6839 0.00000
113 0.6973 0.00000
114 0.7110 0.00000
115 0.7670 0.00000
116 0.7930 0.00000
117 0.8155 0.00000
118 0.8339 0.00000
119 0.8556 0.00000
120 0.8790 0.00000
121 0.9032 0.00000
122 0.9252 0.00000
123 0.9808 0.00000
124 1.0458 0.00000
125 1.0673 0.00000
126 1.0936 0.00000
127 1.1046 0.00000
128 1.1233 0.00000
129 1.1611 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
10.176 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.532 17.993 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.312 0.001 -0.003 8.438 -0.003 0.005
0.003 0.004 0.001 -4.310 0.001 -0.003 8.434 -0.002
-0.001 -0.001 -0.003 0.001 -4.306 0.005 -0.002 8.426
-0.004 -0.005 8.438 -0.003 0.005 -18.646 0.005 -0.010
-0.010 -0.013 -0.003 8.434 -0.002 0.005 -18.637 0.003
0.003 0.004 0.005 -0.002 8.426 -0.010 0.003 -18.622
total augmentation occupancy for first ion, spin component: 1
7.318 -3.111 0.092 0.193 -0.023 0.014 0.030 -0.004
-3.111 1.350 -0.071 -0.153 0.030 -0.008 -0.017 0.003
0.092 -0.071 1.593 -0.001 -0.009 0.138 -0.003 0.005
0.193 -0.153 -0.001 1.590 0.002 -0.003 0.132 -0.002
-0.023 0.030 -0.009 0.002 1.619 0.005 -0.002 0.126
0.014 -0.008 0.138 -0.003 0.005 0.012 -0.000 0.001
0.030 -0.017 -0.003 0.132 -0.002 -0.000 0.011 -0.000
-0.004 0.003 0.005 -0.002 0.126 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 4796.10207 4340.06295 5689.16672 621.74174 -471.67500 1232.29668
Hartree 6777.61420 6454.35426 7949.36345 549.62648 -407.48686 1202.57760
E(xc) -724.57893 -724.85232 -724.83485 0.21379 -0.37368 -0.21558
Local -13559.44750-12781.09757-15612.78090 -1168.49800 859.30190 -2440.89400
n-local -66.33285 -63.33730 -64.64524 -1.51771 1.77609 -0.77306
augment 10.90051 10.22497 10.02299 -0.22475 1.33835 -0.03866
Kinetic 2747.98863 2743.53687 2732.11430 -1.32477 18.65154 8.30813
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.9911353 -8.3453998 -8.8307836 0.0167859 1.5323428 1.2611130
in kB -0.8885204 -1.4856456 -1.5720535 0.0029882 0.2727872 0.2245030
external PRESSURE = -1.3154065 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
-----------------------------------------------------------------------------------------------
0.106E+03 -.319E+02 -.106E+03 -.105E+03 0.306E+02 0.103E+03 -.131E+01 0.134E+01 0.315E+01 -.302E-04 -.103E-04 0.231E-04
0.603E+02 0.186E+03 0.269E+02 -.599E+02 -.183E+03 -.266E+02 -.434E+00 -.299E+01 -.372E+00 -.639E-05 -.246E-04 0.349E-04
0.157E+03 0.113E+03 0.265E+02 -.155E+03 -.110E+03 -.263E+02 -.170E+01 -.260E+01 -.201E+00 -.329E-04 -.752E-05 0.337E-05
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0.650E+02 -.648E+02 -.112E+03 -.619E+02 0.651E+02 0.110E+03 -.284E+01 -.344E+00 0.143E+01 0.652E-04 0.368E-04 0.506E-04
0.553E+02 -.149E+03 -.620E+02 -.531E+02 0.147E+03 0.608E+02 -.227E+01 0.193E+01 0.120E+01 -.237E-04 0.607E-05 0.446E-04
0.887E+02 0.596E+02 0.464E+01 -.907E+02 -.610E+02 -.544E+01 0.206E+01 0.150E+01 0.816E+00 -.211E-03 -.107E-03 -.104E-03
0.120E+03 0.222E+02 -.189E+02 -.120E+03 -.252E+02 0.209E+02 -.486E-01 0.293E+01 -.196E+01 -.980E-04 0.453E-04 0.151E-04
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-.514E+02 0.104E+03 0.759E+02 0.535E+02 -.104E+03 -.767E+02 -.182E+01 0.116E+01 0.120E+01 -.593E-04 -.177E-03 0.235E-04
0.164E+02 0.164E+03 -.833E+02 -.169E+02 -.166E+03 0.848E+02 0.445E+00 0.198E+01 -.160E+01 -.226E-03 0.500E-04 0.319E-03
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-.396E+02 -.897E+02 -.520E+02 0.383E+02 0.893E+02 0.547E+02 0.125E+01 0.209E+00 -.258E+01 0.873E-04 0.211E-04 -.767E-04
-.206E+03 0.108E+03 0.503E+02 0.209E+03 -.110E+03 -.522E+02 -.256E+01 0.187E+01 0.122E+01 0.341E-03 -.373E-04 -.899E-04
0.487E+02 0.105E+03 0.913E+02 -.504E+02 -.106E+03 -.928E+02 0.961E+00 0.812E-02 0.432E+00 -.276E-04 -.256E-03 -.234E-03
0.666E+02 0.113E+03 -.995E+02 -.688E+02 -.114E+03 0.102E+03 0.213E+01 -.272E+00 -.278E+01 0.304E-04 -.304E-04 0.375E-03
-.792E+02 -.567E+02 0.268E+03 0.115E+03 0.521E+02 -.279E+03 -.359E+02 0.460E+01 0.107E+02 -.129E-03 -.525E-04 0.776E-04
0.873E+02 -.680E+02 -.119E+03 -.954E+02 0.671E+02 0.138E+03 0.843E+01 0.986E+00 -.189E+02 0.767E-04 -.472E-04 -.341E-04
0.692E+02 -.117E+03 0.242E+03 -.350E+02 0.109E+03 -.240E+03 -.341E+02 0.798E+01 -.215E+01 0.103E-04 -.829E-04 0.231E-04
0.239E+03 -.228E+03 -.531E+02 -.223E+03 0.261E+03 0.446E+02 -.156E+02 -.336E+02 0.838E+01 0.307E-04 0.218E-04 0.609E-04
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-.308E+03 -.188E+03 -.205E+02 0.334E+03 0.177E+03 -.420E+01 -.259E+02 0.109E+02 0.250E+02 0.972E-04 -.100E-03 -.786E-04
-.200E+00 0.637E+02 -.138E+02 -.890E+00 -.658E+02 0.148E+02 0.144E+01 0.219E+01 -.128E+01 -.281E-03 -.890E-04 0.240E-03
0.973E+02 0.369E+02 -.207E+03 -.963E+02 -.512E+02 0.210E+03 -.116E+01 0.142E+02 -.294E+01 -.373E-04 -.100E-03 0.323E-04
-.318E+01 -.119E+03 0.104E+03 -.920E+01 0.115E+03 -.115E+03 0.113E+02 0.359E+01 0.115E+02 0.623E-04 0.723E-05 0.126E-03
-.424E+02 0.123E+03 -.692E+00 0.408E+02 -.123E+03 0.159E+01 0.188E+01 0.188E+00 0.546E+00 0.397E-04 -.299E-04 0.102E-04
-.730E+02 0.836E+02 -.211E+03 0.599E+02 -.893E+02 0.216E+03 0.126E+02 0.548E+01 -.544E+01 0.338E-04 -.434E-04 -.998E-05
-.752E+02 0.185E+03 0.103E+03 0.613E+02 -.186E+03 -.109E+03 0.143E+02 0.830E+00 0.598E+01 0.346E-04 0.102E-04 0.302E-05
0.452E+02 0.276E+02 -.724E+02 -.468E+02 -.303E+02 0.767E+02 0.159E+01 0.267E+01 -.425E+01 -.127E-04 -.240E-05 0.185E-04
0.102E+02 -.746E+02 -.423E+02 -.895E+01 0.794E+02 0.440E+02 -.119E+01 -.484E+01 -.175E+01 -.130E-04 0.233E-05 0.117E-04
0.455E+02 -.492E+02 0.777E+02 -.515E+02 0.528E+02 -.817E+02 0.603E+01 -.364E+01 0.391E+01 -.539E-04 0.167E-04 -.196E-04
0.276E+02 0.637E+02 -.497E+02 -.283E+02 -.660E+02 0.547E+02 0.731E+00 0.231E+01 -.485E+01 0.236E-05 -.130E-04 0.183E-04
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0.505E+02 0.589E+02 0.415E+02 -.544E+02 -.607E+02 -.449E+02 0.388E+01 0.172E+01 0.331E+01 -.764E-05 -.116E-04 -.195E-05
0.724E+02 0.143E+02 0.470E+02 -.762E+02 -.137E+02 -.506E+02 0.387E+01 -.564E+00 0.366E+01 0.245E-04 -.583E-05 0.255E-04
0.574E+02 0.404E+02 -.475E+02 -.596E+02 -.421E+02 0.520E+02 0.225E+01 0.174E+01 -.450E+01 0.902E-05 0.130E-04 -.207E-04
0.392E+01 0.678E+02 0.277E+02 -.731E+00 -.717E+02 -.294E+02 -.323E+01 0.393E+01 0.172E+01 -.314E-04 0.292E-04 0.126E-04
0.656E+02 -.597E+02 0.940E+02 -.704E+02 0.637E+02 -.999E+02 0.467E+01 -.396E+01 0.578E+01 0.142E-04 -.239E-04 0.181E-04
0.114E+03 0.211E+01 -.458E+02 -.122E+03 -.428E+01 0.495E+02 0.751E+01 0.207E+01 -.348E+01 0.864E-04 0.226E-04 -.233E-04
-.816E+01 -.354E+02 0.493E+02 0.902E+01 0.362E+02 -.520E+02 -.100E+01 -.898E+00 0.284E+01 -.293E-04 0.213E-05 0.212E-06
0.825E+01 -.628E+02 -.289E+02 -.818E+01 0.652E+02 0.308E+02 -.110E+00 -.241E+01 -.190E+01 -.166E-04 -.550E-05 0.309E-04
-.135E+02 0.331E+02 -.103E+02 0.154E+02 -.349E+02 0.121E+02 -.195E+01 0.157E+01 -.177E+01 -.596E-06 -.377E-04 0.227E-04
-.542E+01 0.295E+02 0.556E+02 0.551E+01 -.310E+02 -.592E+02 -.206E+00 0.115E+01 0.307E+01 -.940E-05 -.375E-04 -.224E-04
0.274E+02 0.608E+02 -.349E+01 -.294E+02 -.630E+02 0.234E+01 0.193E+01 0.210E+01 0.119E+01 0.145E-05 0.145E-04 0.335E-04
-.165E+02 0.428E+02 -.326E+02 0.192E+02 -.442E+02 0.338E+02 -.254E+01 0.140E+01 -.120E+01 -.507E-04 0.853E-05 0.114E-04
0.871E+02 -.182E+02 -.275E+02 -.938E+02 0.204E+02 0.265E+02 0.679E+01 -.212E+01 0.109E+01 0.156E-03 -.577E-04 0.335E-04
-.194E+02 -.429E+02 -.798E+02 0.229E+02 0.472E+02 0.847E+02 -.350E+01 -.417E+01 -.482E+01 -.887E-04 -.101E-03 -.110E-03
-.534E+02 -.415E+02 0.515E+02 0.614E+02 0.444E+02 -.554E+02 -.679E+01 -.268E+01 0.308E+01 0.860E-04 0.396E-04 -.407E-04
0.171E+02 -.708E+02 -.510E+02 -.189E+02 0.753E+02 0.571E+02 0.163E+01 -.428E+01 -.570E+01 -.275E-04 0.589E-04 0.852E-04
-.233E+02 -.106E+02 -.852E+02 0.227E+02 0.107E+02 0.904E+02 0.663E+00 0.676E-03 -.521E+01 0.354E-05 -.598E-06 0.122E-04
-.962E+02 0.144E+02 -.772E+01 0.102E+03 -.160E+02 0.686E+01 -.511E+01 0.163E+01 0.707E+00 0.819E-05 -.573E-05 -.791E-05
-.361E+02 -.598E+02 0.808E+02 0.392E+02 0.661E+02 -.843E+02 -.314E+01 -.639E+01 0.356E+01 0.364E-04 0.354E-04 -.252E-04
0.509E+01 -.137E+02 -.861E+02 -.443E+01 0.137E+02 0.923E+02 -.474E+00 0.729E-01 -.560E+01 0.546E-05 0.656E-05 0.314E-04
0.392E+02 0.319E+02 -.101E+02 -.425E+02 -.372E+02 0.858E+01 0.277E+01 0.479E+01 0.134E+01 0.125E-04 -.484E-05 0.184E-04
0.471E+02 -.604E+02 -.777E+01 -.505E+02 0.650E+02 0.622E+01 0.316E+01 -.430E+01 0.144E+01 0.531E-05 0.190E-04 0.149E-04
0.120E+02 -.823E+02 0.143E+02 -.122E+02 0.873E+02 -.165E+02 0.215E+00 -.493E+01 0.214E+01 -.189E-05 -.502E-04 0.277E-04
0.475E+01 -.365E+02 -.734E+02 -.454E+01 0.371E+02 0.787E+02 -.164E+00 -.625E+00 -.533E+01 -.455E-05 -.495E-05 -.131E-04
0.623E+02 -.150E+02 0.329E+00 -.671E+02 0.126E+02 -.147E+01 0.479E+01 0.232E+01 0.110E+01 0.336E-04 0.181E-04 0.166E-04
-.310E+02 -.887E+02 0.888E+02 0.326E+02 0.950E+02 -.940E+02 -.161E+01 -.630E+01 0.517E+01 -.814E-05 -.814E-04 0.253E-04
-.376E+02 -.869E+02 -.742E+02 0.380E+02 0.922E+02 0.798E+02 -.358E+00 -.553E+01 -.588E+01 0.412E-05 -.818E-04 -.638E-04
-.465E+02 0.148E+02 0.524E+02 0.472E+02 -.150E+02 -.551E+02 -.614E+00 0.129E+00 0.294E+01 0.275E-04 -.446E-05 -.816E-05
-.723E+02 0.277E+02 -.188E+02 0.750E+02 -.288E+02 0.207E+02 -.252E+01 0.905E+00 -.171E+01 0.222E-04 -.102E-04 -.208E-05
0.360E+02 0.455E+02 0.782E+00 -.384E+02 -.468E+02 0.122E+00 0.257E+01 0.132E+01 -.879E+00 -.445E-05 -.225E-04 -.104E-05
0.563E+01 0.221E+01 0.534E+02 -.611E+01 -.710E+00 -.555E+02 0.565E+00 -.166E+01 0.240E+01 0.162E-04 -.176E-04 -.609E-05
0.343E+02 -.169E+01 -.294E+02 -.368E+02 0.388E+01 0.297E+02 0.243E+01 -.203E+01 -.224E+00 0.982E-05 -.109E-04 0.188E-04
0.167E+02 0.582E+02 -.250E+02 -.176E+02 -.608E+02 0.254E+02 0.107E+01 0.281E+01 -.320E+00 0.627E-05 -.941E-05 -.207E-07
-.280E+02 -.585E+02 -.565E+02 0.294E+02 0.665E+02 0.585E+02 -.120E+01 -.728E+01 -.180E+01 -.152E-04 -.128E-03 -.269E-04
-.776E+02 0.582E+02 -.454E+02 0.840E+02 -.628E+02 0.471E+02 -.592E+01 0.431E+01 -.154E+01 -.935E-04 0.686E-04 -.335E-04
-.702E+02 0.126E+02 0.653E+02 0.749E+02 -.112E+02 -.698E+02 -.499E+01 -.144E+01 0.470E+01 -.192E-04 0.616E-05 0.327E-04
-.349E+02 0.846E+02 -.312E+02 0.367E+02 -.900E+02 0.352E+02 -.186E+01 0.544E+01 -.411E+01 -.819E-05 0.436E-04 -.140E-04
-----------------------------------------------------------------------------------------------
0.367E+02 -.537E+02 -.320E+02 -.853E-13 -.128E-12 0.711E-14 -.367E+02 0.536E+02 0.320E+02 0.290E-03 -.129E-02 0.764E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51008 10.52779 4.93450 -0.282223 0.064363 -0.042905
8.07892 7.91851 4.22157 -0.036179 -0.034647 -0.014468
4.16830 9.10428 3.45560 0.005638 -0.005237 -0.012407
19.47375 12.85414 7.25445 -0.279873 -0.499146 0.069407
16.68213 11.63150 7.57264 0.304133 -0.014868 -0.279969
17.81215 15.51100 7.23379 -0.094910 0.107522 0.017819
8.10202 9.77671 4.30401 0.070214 0.038779 0.022086
5.11094 10.70218 3.72750 -0.078232 -0.014952 -0.036921
10.80650 10.76122 5.44434 -0.187859 -0.085877 -0.260147
13.37889 9.40827 5.27779 0.323516 0.672023 0.477016
11.27566 8.41135 7.33056 -0.063136 -0.032917 -0.131418
18.28401 11.52707 6.62961 -0.261790 0.255787 0.109192
19.26732 14.55861 6.55671 -0.069527 -0.234580 0.180418
19.05183 8.43238 6.48994 -0.064831 -0.119478 -0.673386
17.08694 6.44438 5.44324 -0.729233 -0.357220 -1.088778
16.92083 7.35647 8.35999 -0.015133 -0.567564 -0.624323
8.50041 10.41056 2.83141 -0.039602 0.003771 -0.048476
9.24093 10.23407 5.40011 0.381378 0.140233 0.194160
5.84450 11.23875 2.31818 0.078258 -0.095640 0.163979
4.03841 11.90773 4.14933 0.320985 0.102947 -0.162103
17.93676 11.70928 5.02000 0.208873 0.160741 -0.148025
18.85764 10.00597 6.89121 0.032102 0.300548 0.169297
19.13918 14.30251 4.91511 -0.008726 0.025687 -0.210859
20.64896 15.43830 6.77472 0.331351 0.576970 0.290682
11.80721 9.45284 6.02345 0.350488 0.115764 -0.256387
10.42942 9.19652 8.59782 -0.103255 -0.111719 -0.038547
13.83532 11.08370 5.11553 -1.056387 -0.501419 0.667238
17.65004 7.42656 6.72700 0.324372 0.710813 1.447730
17.98825 7.72099 9.65502 -0.433572 -0.310675 -0.294997
18.10040 5.18267 4.85323 0.385415 -0.134133 -0.115406
6.16946 9.96073 5.81692 -0.024367 -0.002248 0.009504
6.75971 11.54420 5.29033 0.017463 -0.046032 -0.017961
7.75144 10.84853 2.37681 -0.010596 0.007371 -0.027875
7.92185 7.45991 5.20693 -0.013703 -0.015526 0.056987
9.02979 7.53910 3.82123 0.038401 0.013028 -0.012409
7.28008 7.57899 3.55019 -0.079589 -0.096059 -0.070218
3.37164 9.23052 2.70448 0.026079 -0.020584 0.031049
3.70257 8.75760 4.39367 0.006472 0.005602 -0.052377
4.83829 8.30208 3.10540 -0.040146 0.046277 0.012776
5.28841 11.68707 1.66715 -0.114037 0.089061 -0.124122
3.19930 11.64611 4.53974 -0.332374 -0.097582 0.150994
11.27593 11.17515 4.08408 -0.146748 -0.084216 0.140346
10.86422 11.93070 6.37094 -0.041230 -0.010771 0.031938
14.31081 8.62592 6.13897 -0.033203 -0.206056 0.099707
13.45766 8.88241 3.91980 -0.118357 -0.369405 -0.565750
10.34015 7.40196 6.76344 -0.049850 -0.069019 0.035935
12.48756 7.76202 7.89390 0.077320 -0.018778 0.019234
9.47480 9.50964 8.43991 0.020629 0.043118 0.061008
10.91721 9.78981 9.25892 0.007829 0.114555 0.090695
14.68779 11.40907 4.73538 1.259113 0.202792 -0.829429
13.61829 11.66646 5.91264 -0.116070 0.219027 0.387395
19.32516 12.86394 8.34806 0.027783 0.121785 0.027276
20.50935 12.53057 7.09933 0.231163 0.009602 -0.146772
18.33651 12.50458 4.60173 -0.080895 -0.146231 0.132209
16.78832 11.62263 8.64851 0.182651 0.074372 0.622462
16.15704 10.72395 7.31290 -0.604380 -0.510076 -0.176717
16.06900 12.48343 7.28758 -0.185910 0.298693 -0.108631
17.78088 16.51787 6.79197 -0.003222 0.065382 -0.024869
17.86280 15.63465 8.32627 0.050369 -0.026769 0.026473
16.84991 15.03266 7.00778 -0.024878 -0.092314 -0.034702
19.32764 15.05378 4.33081 -0.007399 0.000299 -0.027917
20.66312 16.10012 7.49263 0.006065 -0.230770 -0.289110
19.36251 8.33835 5.01702 0.030424 -0.038857 0.207473
20.21266 7.99798 7.29065 0.168254 -0.186019 0.158110
15.81545 5.79621 5.91728 0.168708 0.105374 0.024944
16.81612 7.29770 4.22325 0.084151 -0.159694 0.284673
15.80435 8.32063 8.46865 -0.100766 0.168005 0.027672
16.40560 5.94990 8.51739 0.113304 0.224163 0.018851
18.15716 8.68107 9.88260 0.166797 0.678352 0.240559
18.79092 7.14786 9.85132 0.406722 -0.268234 0.115751
18.84100 5.39813 4.17840 -0.230746 -0.053287 0.215454
18.38019 4.40573 5.45379 -0.043485 0.105793 -0.090122
-----------------------------------------------------------------------------------
total drift: 0.004123 -0.042180 0.001175
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.1460305377 eV
energy without entropy= -383.1851187294 energy(sigma->0) = -383.15905993
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.499 0.013 2.184
2 0.673 1.510 0.017 2.200
3 0.671 1.501 0.017 2.190
4 0.672 1.497 0.013 2.183
5 0.676 1.531 0.018 2.226
6 0.672 1.508 0.017 2.197
7 0.670 0.972 0.341 1.983
8 0.672 0.959 0.318 1.949
9 0.678 0.961 0.267 1.906
10 0.682 0.990 0.237 1.909
11 0.679 0.987 0.240 1.907
12 0.666 0.961 0.335 1.962
13 0.673 0.973 0.330 1.977
14 0.674 0.968 0.278 1.919
15 0.678 0.989 0.250 1.916
16 0.680 0.973 0.228 1.881
17 1.244 2.950 0.010 4.205
18 1.238 2.972 0.005 4.215
19 1.241 2.955 0.010 4.206
20 1.245 2.949 0.011 4.204
21 1.244 2.946 0.010 4.200
22 1.234 2.982 0.004 4.220
23 1.242 2.955 0.010 4.207
24 1.245 2.947 0.010 4.202
25 0.972 2.201 0.006 3.179
26 0.961 2.246 0.014 3.220
27 0.969 2.245 0.015 3.229
28 0.975 2.199 0.006 3.180
29 0.964 2.253 0.015 3.231
30 0.964 2.230 0.014 3.207
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.149 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.163 0.002 0.000 0.165
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.155 0.006 0.000 0.162
41 0.157 0.006 0.000 0.164
42 0.150 0.001 0.000 0.151
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.153
45 0.156 0.001 0.000 0.156
46 0.153 0.001 0.000 0.153
47 0.152 0.001 0.000 0.153
48 0.161 0.004 0.000 0.165
49 0.162 0.004 0.000 0.166
50 0.168 0.005 0.000 0.173
51 0.164 0.004 0.000 0.168
52 0.159 0.002 0.000 0.162
53 0.160 0.002 0.000 0.162
54 0.148 0.006 0.000 0.154
55 0.166 0.002 0.000 0.168
56 0.165 0.002 0.000 0.168
57 0.165 0.002 0.000 0.167
58 0.162 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.162 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.153 0.006 0.000 0.159
63 0.151 0.001 0.000 0.151
64 0.154 0.001 0.000 0.155
65 0.150 0.001 0.000 0.151
66 0.149 0.001 0.000 0.150
67 0.153 0.001 0.000 0.154
68 0.150 0.001 0.000 0.151
69 0.165 0.004 0.000 0.170
70 0.164 0.004 0.000 0.168
71 0.159 0.004 0.000 0.163
72 0.160 0.004 0.000 0.165
--------------------------------------------------
tot 33.15 55.92 3.07 92.14
total amount of memory used by VASP MPI-rank0 563030. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7998. 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): 710.501
User time (sec): 640.403
System time (sec): 70.098
Elapsed time (sec): 712.311
Maximum memory used (kb): 1305472.
Average memory used (kb): N/A
Minor page faults: 377446
Major page faults: 0
Voluntary context switches: 12791