iterations/neb0_image09_iter28_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 04:02:05
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 0.224 0.525 0.341- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.276 0.395 0.292- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.146 0.454 0.242- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.641 0.643 0.472- 52 1.10 53 1.11 13 1.85 12 1.86
5 0.547 0.584 0.488- 56 1.11 57 1.11 55 1.12 12 1.85
6 0.586 0.777 0.472- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.278 0.488 0.299- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.177 0.534 0.260- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.369 0.538 0.374- 42 1.49 43 1.50 18 1.64 25 1.75
10 0.455 0.472 0.367- 44 1.50 45 1.53 27 1.71 25 1.75
11 0.383 0.419 0.501- 46 1.49 47 1.49 26 1.73 25 1.77
12 0.601 0.579 0.430- 22 1.65 21 1.67 5 1.85 4 1.86
13 0.634 0.729 0.426- 24 1.66 23 1.67 4 1.85 6 1.87
14 0.627 0.423 0.420- 64 1.49 63 1.49 22 1.65 28 1.73
15 0.562 0.323 0.350- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.557 0.368 0.545- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.291 0.521 0.201- 33 0.98 7 1.65
18 0.317 0.509 0.370- 9 1.64 7 1.65
19 0.202 0.560 0.166- 40 0.97 8 1.68
20 0.142 0.595 0.287- 41 0.97 8 1.67
21 0.593 0.586 0.320- 54 0.99 12 1.67
22 0.618 0.502 0.448- 12 1.65 14 1.65
23 0.630 0.716 0.316- 61 0.97 13 1.67
24 0.682 0.770 0.442- 62 0.97 13 1.66
25 0.402 0.473 0.415- 10 1.75 9 1.75 11 1.77
26 0.354 0.458 0.586- 48 1.02 49 1.02 11 1.73
27 0.468 0.556 0.361- 50 1.01 51 1.02 10 1.71
28 0.581 0.372 0.439- 14 1.73 15 1.76 16 1.76
29 0.593 0.387 0.632- 69 1.02 70 1.02 16 1.72
30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.73
31 0.213 0.497 0.399- 1 1.10
32 0.232 0.576 0.365- 1 1.10
33 0.265 0.541 0.170- 17 0.98
34 0.271 0.372 0.358- 2 1.10
35 0.308 0.376 0.265- 2 1.10
36 0.249 0.378 0.247- 2 1.10
37 0.119 0.460 0.192- 3 1.10
38 0.130 0.436 0.304- 3 1.10
39 0.168 0.414 0.218- 3 1.10
40 0.183 0.583 0.122- 19 0.97
41 0.114 0.582 0.313- 20 0.97
42 0.385 0.557 0.284- 9 1.49
43 0.369 0.596 0.436- 9 1.50
44 0.482 0.425 0.424- 10 1.50
45 0.459 0.448 0.271- 10 1.53
46 0.352 0.370 0.460- 11 1.49
47 0.423 0.386 0.539- 11 1.49
48 0.323 0.475 0.574- 26 1.02
49 0.371 0.489 0.629- 26 1.02
50 0.497 0.565 0.328- 27 1.01
51 0.466 0.578 0.422- 27 1.02
52 0.633 0.642 0.544- 4 1.10
53 0.675 0.624 0.460- 4 1.11
54 0.605 0.627 0.293- 21 0.99
55 0.547 0.579 0.563- 5 1.12
56 0.533 0.538 0.457- 5 1.11
57 0.528 0.630 0.468- 5 1.11
58 0.585 0.828 0.442- 6 1.10
59 0.588 0.783 0.545- 6 1.10
60 0.554 0.754 0.457- 6 1.10
61 0.637 0.754 0.278- 23 0.97
62 0.682 0.804 0.488- 24 0.97
63 0.638 0.419 0.323- 14 1.49
64 0.666 0.404 0.475- 14 1.49
65 0.520 0.291 0.383- 15 1.49
66 0.554 0.366 0.271- 15 1.49
67 0.520 0.418 0.554- 16 1.49
68 0.540 0.299 0.557- 16 1.49
69 0.599 0.436 0.647- 29 1.02
70 0.620 0.358 0.646- 29 1.02
71 0.622 0.271 0.268- 30 1.02
72 0.606 0.222 0.354- 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)
0.224118070 0.525233570 0.340641940
0.276153070 0.395050020 0.291985300
0.145938920 0.453982000 0.241932080
0.640927000 0.643024710 0.472124010
0.547043700 0.584228220 0.488343620
0.586154860 0.777459900 0.471759170
0.277951930 0.488229550 0.298777520
0.177499940 0.533710920 0.259767360
0.368657610 0.537659030 0.374225660
0.455332480 0.472485360 0.367439230
0.383129420 0.418981530 0.500624590
0.601064250 0.578980170 0.429775540
0.634367830 0.728542210 0.426439730
0.627230810 0.423073510 0.420168410
0.561967810 0.322588740 0.350012630
0.557073770 0.368360540 0.545486510
0.290618700 0.521054530 0.200881270
0.317273770 0.509159870 0.370283370
0.201971060 0.559856020 0.165576830
0.142074950 0.594704320 0.286795710
0.593054660 0.585832660 0.319933180
0.617947060 0.501876050 0.447814550
0.629545540 0.716345500 0.316405480
0.681661900 0.769890220 0.442196330
0.402128890 0.472776530 0.415198870
0.354498570 0.458087330 0.585835320
0.468209760 0.555614860 0.361485330
0.581485640 0.371986330 0.438892620
0.592576830 0.387198750 0.631884850
0.596970890 0.259943620 0.312524520
0.212564990 0.496614660 0.399149790
0.232042640 0.576037480 0.364804070
0.265145760 0.541438020 0.170256940
0.270969740 0.371990330 0.357789680
0.307856790 0.375959760 0.265206720
0.249380480 0.377992680 0.247255170
0.119413200 0.460204590 0.191918850
0.130394540 0.436310980 0.304160190
0.168310210 0.414111340 0.218376590
0.183398690 0.582718480 0.122249460
0.113712390 0.582255330 0.312920520
0.385065480 0.557018900 0.284264800
0.368624340 0.596390160 0.436295250
0.482095910 0.425229520 0.424137880
0.459456430 0.447926260 0.271291000
0.351946540 0.369930890 0.459862580
0.423415620 0.385934300 0.538648250
0.322904400 0.474652040 0.573989210
0.370806220 0.488742450 0.629325850
0.496753500 0.565381570 0.328457960
0.465581410 0.578368700 0.422092570
0.632672400 0.641935010 0.543899540
0.675070330 0.624201990 0.460491280
0.605456450 0.626836020 0.292968480
0.546607620 0.579163360 0.562575160
0.533378640 0.538490560 0.456723600
0.528345240 0.629756530 0.467686010
0.585429940 0.827863250 0.442358380
0.588181080 0.783211260 0.544638120
0.554002080 0.753589350 0.456603760
0.637305960 0.753782470 0.278363930
0.681685690 0.804236810 0.487563760
0.638399780 0.418981840 0.323473460
0.666291170 0.403576440 0.475423020
0.520290520 0.290673470 0.382933040
0.553805360 0.365626020 0.270761540
0.520311860 0.418003160 0.553862360
0.539655900 0.299034790 0.556839010
0.598636320 0.435937170 0.647229450
0.619588870 0.358144860 0.645764330
0.621600350 0.271072790 0.268304560
0.606493350 0.222060830 0.353680460
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)
0.22411807 0.52523357 0.34064194
0.27615307 0.39505002 0.29198530
0.14593892 0.45398200 0.24193208
0.64092700 0.64302471 0.47212401
0.54704370 0.58422822 0.48834362
0.58615486 0.77745990 0.47175917
0.27795193 0.48822955 0.29877752
0.17749994 0.53371092 0.25976736
0.36865761 0.53765903 0.37422566
0.45533248 0.47248536 0.36743923
0.38312942 0.41898153 0.50062459
0.60106425 0.57898017 0.42977554
0.63436783 0.72854221 0.42643973
0.62723081 0.42307351 0.42016841
0.56196781 0.32258874 0.35001263
0.55707377 0.36836054 0.54548651
0.29061870 0.52105453 0.20088127
0.31727377 0.50915987 0.37028337
0.20197106 0.55985602 0.16557683
0.14207495 0.59470432 0.28679571
0.59305466 0.58583266 0.31993318
0.61794706 0.50187605 0.44781455
0.62954554 0.71634550 0.31640548
0.68166190 0.76989022 0.44219633
0.40212889 0.47277653 0.41519887
0.35449857 0.45808733 0.58583532
0.46820976 0.55561486 0.36148533
0.58148564 0.37198633 0.43889262
0.59257683 0.38719875 0.63188485
0.59697089 0.25994362 0.31252452
0.21256499 0.49661466 0.39914979
0.23204264 0.57603748 0.36480407
0.26514576 0.54143802 0.17025694
0.27096974 0.37199033 0.35778968
0.30785679 0.37595976 0.26520672
0.24938048 0.37799268 0.24725517
0.11941320 0.46020459 0.19191885
0.13039454 0.43631098 0.30416019
0.16831021 0.41411134 0.21837659
0.18339869 0.58271848 0.12224946
0.11371239 0.58225533 0.31292052
0.38506548 0.55701890 0.28426480
0.36862434 0.59639016 0.43629525
0.48209591 0.42522952 0.42413788
0.45945643 0.44792626 0.27129100
0.35194654 0.36993089 0.45986258
0.42341562 0.38593430 0.53864825
0.32290440 0.47465204 0.57398921
0.37080622 0.48874245 0.62932585
0.49675350 0.56538157 0.32845796
0.46558141 0.57836870 0.42209257
0.63267240 0.64193501 0.54389954
0.67507033 0.62420199 0.46049128
0.60545645 0.62683602 0.29296848
0.54660762 0.57916336 0.56257516
0.53337864 0.53849056 0.45672360
0.52834524 0.62975653 0.46768601
0.58542994 0.82786325 0.44235838
0.58818108 0.78321126 0.54463812
0.55400208 0.75358935 0.45660376
0.63730596 0.75378247 0.27836393
0.68168569 0.80423681 0.48756376
0.63839978 0.41898184 0.32347346
0.66629117 0.40357644 0.47542302
0.52029052 0.29067347 0.38293304
0.55380536 0.36562602 0.27076154
0.52031186 0.41800316 0.55386236
0.53965590 0.29903479 0.55683901
0.59863632 0.43593717 0.64722945
0.61958887 0.35814486 0.64576433
0.62160035 0.27107279 0.26830456
0.60649335 0.22206083 0.35368046
position of ions in cartesian coordinates (Angst):
6.72354210 10.50467140 5.10962910
8.28459210 7.90100040 4.37977950
4.37816760 9.07964000 3.62898120
19.22781000 12.86049420 7.08186015
16.41131100 11.68456440 7.32515430
17.58464580 15.54919800 7.07638755
8.33855790 9.76459100 4.48166280
5.32499820 10.67421840 3.89651040
11.05972830 10.75318060 5.61338490
13.65997440 9.44970720 5.51158845
11.49388260 8.37963060 7.50936885
18.03192750 11.57960340 6.44663310
19.03103490 14.57084420 6.39659595
18.81692430 8.46147020 6.30252615
16.85903430 6.45177480 5.25018945
16.71221310 7.36721080 8.18229765
8.71856100 10.42109060 3.01321905
9.51821310 10.18319740 5.55425055
6.05913180 11.19712040 2.48365245
4.26224850 11.89408640 4.30193565
17.79163980 11.71665320 4.79899770
18.53841180 10.03752100 6.71721825
18.88636620 14.32691000 4.74608220
20.44985700 15.39780440 6.63294495
12.06386670 9.45553060 6.22798305
10.63495710 9.16174660 8.78752980
14.04629280 11.11229720 5.42227995
17.44456920 7.43972660 6.58338930
17.77730490 7.74397500 9.47827275
17.90912670 5.19887240 4.68786780
6.37694970 9.93229320 5.98724685
6.96127920 11.52074960 5.47206105
7.95437280 10.82876040 2.55385410
8.12909220 7.43980660 5.36684520
9.23570370 7.51919520 3.97810080
7.48141440 7.55985360 3.70882755
3.58239600 9.20409180 2.87878275
3.91183620 8.72621960 4.56240285
5.04930630 8.28222680 3.27564885
5.50196070 11.65436960 1.83374190
3.41137170 11.64510660 4.69380780
11.55196440 11.14037800 4.26397200
11.05873020 11.92780320 6.54442875
14.46287730 8.50459040 6.36206820
13.78369290 8.95852520 4.06936500
10.55839620 7.39861780 6.89793870
12.70246860 7.71868600 8.07972375
9.68713200 9.49304080 8.60983815
11.12418660 9.77484900 9.43988775
14.90260500 11.30763140 4.92686940
13.96744230 11.56737400 6.33138855
18.98017200 12.83870020 8.15849310
20.25210990 12.48403980 6.90736920
18.16369350 12.53672040 4.39452720
16.39822860 11.58326720 8.43862740
16.00135920 10.76981120 6.85085400
15.85035720 12.59513060 7.01529015
17.56289820 16.55726500 6.63537570
17.64543240 15.66422520 8.16957180
16.62006240 15.07178700 6.84905640
19.11917880 15.07564940 4.17545895
20.45057070 16.08473620 7.31345640
19.15199340 8.37963680 4.85210190
19.98873510 8.07152880 7.13134530
15.60871560 5.81346940 5.74399560
16.61416080 7.31252040 4.06142310
15.60935580 8.36006320 8.30793540
16.18967700 5.98069580 8.35258515
17.95908960 8.71874340 9.70844175
18.58766610 7.16289720 9.68646495
18.64801050 5.42145580 4.02456840
18.19480050 4.44121660 5.30520690
--------------------------------------------------------------------------------------------------------
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 563064. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8032. 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 2424
Maximum index for augmentation-charges 1422 (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) : 0.1449927E+04 (-0.4424720E+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 = 15527.72273774
-Hartree energ DENC = -21044.25940520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.44886840
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01535402
eigenvalues EBANDS = -1103.85100301
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.92650413 eV
energy without entropy = 1449.91115011 energy(sigma->0) = 1449.92138612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1219951E+04 (-0.1145647E+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 = 15527.72273774
-Hartree energ DENC = -21044.25940520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.44886840
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00513487
eigenvalues EBANDS = -2323.79177652
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.97551147 eV
energy without entropy = 229.97037660 energy(sigma->0) = 229.97379985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5917595E+03 (-0.5871608E+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 = 15527.72273774
-Hartree energ DENC = -21044.25940520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.44886840
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02699480
eigenvalues EBANDS = -2915.57311701
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.78396909 eV
energy without entropy = -361.81096389 energy(sigma->0) = -361.79296735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7065599E+02 (-0.7039120E+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 = 15527.72273774
-Hartree energ DENC = -21044.25940520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.44886840
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01872550
eigenvalues EBANDS = -2986.22083500
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.43995637 eV
energy without entropy = -432.45868188 energy(sigma->0) = -432.44619821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1591399E+01 (-0.1588587E+01)
number of electron 183.9999947 magnetization
augmentation part 8.2764951 magnetization
Broyden mixing:
rms(total) = 0.42601E+01 rms(broyden)= 0.42577E+01
rms(prec ) = 0.44195E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15527.72273774
-Hartree energ DENC = -21044.25940520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.44886840
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01896852
eigenvalues EBANDS = -2987.81247724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.03135560 eV
energy without entropy = -434.05032412 energy(sigma->0) = -434.03767844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4562494E+02 (-0.1483973E+02)
number of electron 183.9999957 magnetization
augmentation part 6.3777273 magnetization
Broyden mixing:
rms(total) = 0.20796E+01 rms(broyden)= 0.20788E+01
rms(prec ) = 0.21174E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
1.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15527.72273774
-Hartree energ DENC = -21472.09075989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.60689393
PAW double counting = 10131.67253545 -9986.17860366
entropy T*S EENTRO = 0.03524323
eigenvalues EBANDS = -2534.41616472
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.40641232 eV
energy without entropy = -388.44165555 energy(sigma->0) = -388.41816006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3407600E+01 (-0.1256260E+01)
number of electron 183.9999958 magnetization
augmentation part 6.0929997 magnetization
Broyden mixing:
rms(total) = 0.10408E+01 rms(broyden)= 0.10406E+01
rms(prec ) = 0.10661E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
1.2877 1.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15527.72273774
-Hartree energ DENC = -21614.15841478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.67353340
PAW double counting = 15037.20987909 -14892.43151392
entropy T*S EENTRO = 0.03323846
eigenvalues EBANDS = -2396.28997781
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.99881221 eV
energy without entropy = -385.03205067 energy(sigma->0) = -385.00989170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1438427E+01 (-0.2264639E+00)
number of electron 183.9999958 magnetization
augmentation part 6.1838956 magnetization
Broyden mixing:
rms(total) = 0.43131E+00 rms(broyden)= 0.43125E+00
rms(prec ) = 0.45088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
2.2549 1.0710 1.0710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15527.72273774
-Hartree energ DENC = -21688.80684617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.64582365
PAW double counting = 17278.04097350 -17133.48212959
entropy T*S EENTRO = 0.03541782
eigenvalues EBANDS = -2323.95806729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.56038474 eV
energy without entropy = -383.59580256 energy(sigma->0) = -383.57219068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5667773E+00 (-0.8315967E-01)
number of electron 183.9999957 magnetization
augmentation part 6.1626205 magnetization
Broyden mixing:
rms(total) = 0.10830E+00 rms(broyden)= 0.10815E+00
rms(prec ) = 0.12829E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3267
2.3230 1.0588 1.0588 0.8663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15527.72273774
-Hartree energ DENC = -21771.92581131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.67588658
PAW double counting = 18927.42365492 -18783.15894999
entropy T*S EENTRO = 0.04829626
eigenvalues EBANDS = -2244.02112724
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99360744 eV
energy without entropy = -383.04190371 energy(sigma->0) = -383.00970620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7241209E-01 (-0.1152419E-01)
number of electron 183.9999958 magnetization
augmentation part 6.1494882 magnetization
Broyden mixing:
rms(total) = 0.77912E-01 rms(broyden)= 0.77878E-01
rms(prec ) = 0.95170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2799
2.2624 1.3157 1.0152 1.0152 0.7910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15527.72273774
-Hartree energ DENC = -21792.82904653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.30262289
PAW double counting = 19045.55311300 -18901.27458969
entropy T*S EENTRO = 0.04981813
eigenvalues EBANDS = -2223.68755649
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92119535 eV
energy without entropy = -382.97101348 energy(sigma->0) = -382.93780140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2270493E-01 (-0.7030468E-02)
number of electron 183.9999958 magnetization
augmentation part 6.1444984 magnetization
Broyden mixing:
rms(total) = 0.69932E-01 rms(broyden)= 0.69823E-01
rms(prec ) = 0.85896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2245
2.1536 1.7272 1.0698 1.0698 0.6634 0.6634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15527.72273774
-Hartree energ DENC = -21807.69206974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52159048
PAW double counting = 19028.04624875 -18883.70822868
entropy T*S EENTRO = 0.04685084
eigenvalues EBANDS = -2209.07732542
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89849042 eV
energy without entropy = -382.94534126 energy(sigma->0) = -382.91410737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1791628E-01 (-0.9252617E-02)
number of electron 183.9999958 magnetization
augmentation part 6.1465359 magnetization
Broyden mixing:
rms(total) = 0.55589E-01 rms(broyden)= 0.55403E-01
rms(prec ) = 0.69807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
2.3006 2.3006 1.1566 1.1566 0.9553 0.5381 0.5381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15527.72273774
-Hartree energ DENC = -21820.23228740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72144816
PAW double counting = 19018.19764371 -18873.82176480
entropy T*S EENTRO = 0.05535291
eigenvalues EBANDS = -2196.76541006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88057414 eV
energy without entropy = -382.93592705 energy(sigma->0) = -382.89902511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1260631E-01 (-0.1402602E-01)
number of electron 183.9999958 magnetization
augmentation part 6.1427062 magnetization
Broyden mixing:
rms(total) = 0.73061E-01 rms(broyden)= 0.72850E-01
rms(prec ) = 0.84446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2872
2.6016 2.6016 1.0757 1.0757 0.9337 0.9337 0.6451 0.4304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15527.72273774
-Hartree energ DENC = -21839.01370264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.02351085
PAW double counting = 19015.16071593 -18870.73722427
entropy T*S EENTRO = 0.04900075
eigenvalues EBANDS = -2178.31471179
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86796783 eV
energy without entropy = -382.91696859 energy(sigma->0) = -382.88430142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1022515E-01 (-0.7227197E-02)
number of electron 183.9999958 magnetization
augmentation part 6.1417353 magnetization
Broyden mixing:
rms(total) = 0.29592E-01 rms(broyden)= 0.29425E-01
rms(prec ) = 0.36702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2059
2.6781 2.6781 1.0725 1.0725 0.8439 0.8439 0.6117 0.6117 0.4406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15527.72273774
-Hartree energ DENC = -21853.76096658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24555125
PAW double counting = 19009.33500145 -18864.89267138
entropy T*S EENTRO = 0.04944707
eigenvalues EBANDS = -2163.79854784
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.85774269 eV
energy without entropy = -382.90718976 energy(sigma->0) = -382.87422504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2862378E-02 (-0.8470115E-03)
number of electron 183.9999958 magnetization
augmentation part 6.1408971 magnetization
Broyden mixing:
rms(total) = 0.16273E-01 rms(broyden)= 0.16179E-01
rms(prec ) = 0.23889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2361
3.2131 2.5264 1.1143 1.1143 0.9954 0.9954 0.6918 0.6918 0.5463 0.4723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15527.72273774
-Hartree energ DENC = -21858.48065679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.28935804
PAW double counting = 18996.59630738 -18852.14689456
entropy T*S EENTRO = 0.05174613
eigenvalues EBANDS = -2159.13490861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86060506 eV
energy without entropy = -382.91235120 energy(sigma->0) = -382.87785378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7556458E-02 (-0.4000354E-03)
number of electron 183.9999958 magnetization
augmentation part 6.1400443 magnetization
Broyden mixing:
rms(total) = 0.14737E-01 rms(broyden)= 0.14727E-01
rms(prec ) = 0.19477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2720
3.6097 2.4932 1.4083 1.1894 1.1894 0.9046 0.9046 0.6126 0.6126 0.6141
0.4533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15527.72273774
-Hartree energ DENC = -21868.44367195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37918872
PAW double counting = 18977.20024971 -18832.74069013
entropy T*S EENTRO = 0.05108886
eigenvalues EBANDS = -2149.27877008
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.86816152 eV
energy without entropy = -382.91925039 energy(sigma->0) = -382.88519114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8716693E-02 (-0.2508759E-03)
number of electron 183.9999958 magnetization
augmentation part 6.1396670 magnetization
Broyden mixing:
rms(total) = 0.11546E-01 rms(broyden)= 0.11542E-01
rms(prec ) = 0.14561E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3543
4.4162 2.5039 2.1036 1.1075 0.9963 0.9963 0.6866 0.6866 0.8304 0.8304
0.6379 0.4557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15527.72273774
-Hartree energ DENC = -21875.89872021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43390475
PAW double counting = 18966.53455722 -18822.07343961
entropy T*S EENTRO = 0.05104557
eigenvalues EBANDS = -2141.88866927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.87687822 eV
energy without entropy = -382.92792378 energy(sigma->0) = -382.89389340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.9128609E-02 (-0.2022034E-03)
number of electron 183.9999958 magnetization
augmentation part 6.1394439 magnetization
Broyden mixing:
rms(total) = 0.68090E-02 rms(broyden)= 0.67987E-02
rms(prec ) = 0.86430E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4382
5.3136 2.5060 2.5060 1.1485 1.1025 1.1025 0.9258 0.9258 0.6541 0.6541
0.7821 0.6189 0.4565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15527.72273774
-Hartree energ DENC = -21882.10263745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46351516
PAW double counting = 18959.31293394 -18814.85013557
entropy T*S EENTRO = 0.05013265
eigenvalues EBANDS = -2135.72425888
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88600682 eV
energy without entropy = -382.93613947 energy(sigma->0) = -382.90271771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.8757576E-02 (-0.1215955E-03)
number of electron 183.9999958 magnetization
augmentation part 6.1396259 magnetization
Broyden mixing:
rms(total) = 0.52141E-02 rms(broyden)= 0.51951E-02
rms(prec ) = 0.62376E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
5.7494 2.7315 2.4869 1.2330 1.2330 1.0668 1.0586 1.0586 0.8063 0.8063
0.6515 0.6515 0.5689 0.4592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15527.72273774
-Hartree energ DENC = -21885.38247256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.47041401
PAW double counting = 18961.70401026 -18817.24123290
entropy T*S EENTRO = 0.05017991
eigenvalues EBANDS = -2132.46010645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89476440 eV
energy without entropy = -382.94494431 energy(sigma->0) = -382.91149104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5942360E-02 (-0.3389102E-04)
number of electron 183.9999958 magnetization
augmentation part 6.1396915 magnetization
Broyden mixing:
rms(total) = 0.55946E-02 rms(broyden)= 0.55910E-02
rms(prec ) = 0.64175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5059
6.2603 2.9167 2.4676 1.4236 1.4236 1.2147 1.0399 1.0399 0.8852 0.7766
0.7766 0.6533 0.6533 0.6001 0.4575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15527.72273774
-Hartree energ DENC = -21886.56205235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.46557656
PAW double counting = 18966.64442614 -18822.18121705
entropy T*S EENTRO = 0.05066320
eigenvalues EBANDS = -2131.28254661
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90070676 eV
energy without entropy = -382.95136997 energy(sigma->0) = -382.91759450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4708516E-02 (-0.2705869E-04)
number of electron 183.9999958 magnetization
augmentation part 6.1396107 magnetization
Broyden mixing:
rms(total) = 0.22882E-02 rms(broyden)= 0.22795E-02
rms(prec ) = 0.28078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5318
6.6991 3.0573 2.3531 1.9065 1.3203 1.0832 1.0832 1.0903 0.9648 0.9648
0.8193 0.8193 0.6486 0.6486 0.5931 0.4577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15527.72273774
-Hartree energ DENC = -21887.29149929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45916117
PAW double counting = 18971.07769091 -18826.61354460
entropy T*S EENTRO = 0.05032956
eigenvalues EBANDS = -2130.55199637
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90541528 eV
energy without entropy = -382.95574483 energy(sigma->0) = -382.92219180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2792680E-02 (-0.1316904E-04)
number of electron 183.9999958 magnetization
augmentation part 6.1394405 magnetization
Broyden mixing:
rms(total) = 0.17338E-02 rms(broyden)= 0.17280E-02
rms(prec ) = 0.21149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6156
7.3389 3.7062 2.3965 2.3965 1.3246 1.3246 1.0441 1.0441 1.0395 1.0395
0.8569 0.8041 0.8041 0.6488 0.6488 0.5906 0.4578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15527.72273774
-Hartree energ DENC = -21887.61828311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45448910
PAW double counting = 18972.07518374 -18827.61073540
entropy T*S EENTRO = 0.05011778
eigenvalues EBANDS = -2130.22342341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90820796 eV
energy without entropy = -382.95832574 energy(sigma->0) = -382.92491388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.2476683E-02 (-0.1313180E-04)
number of electron 183.9999958 magnetization
augmentation part 6.1393800 magnetization
Broyden mixing:
rms(total) = 0.12339E-02 rms(broyden)= 0.12333E-02
rms(prec ) = 0.14432E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6316
7.4907 4.0708 2.4244 2.4244 1.4308 1.4308 1.0409 1.0409 1.0877 1.0508
1.0508 0.8832 0.7970 0.7970 0.6489 0.6489 0.5924 0.4577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15527.72273774
-Hartree energ DENC = -21887.89948460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44921584
PAW double counting = 18973.33740576 -18828.87305479
entropy T*S EENTRO = 0.05010147
eigenvalues EBANDS = -2129.93931165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91068464 eV
energy without entropy = -382.96078611 energy(sigma->0) = -382.92738513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.7976354E-03 (-0.2323077E-05)
number of electron 183.9999958 magnetization
augmentation part 6.1393586 magnetization
Broyden mixing:
rms(total) = 0.79815E-03 rms(broyden)= 0.79799E-03
rms(prec ) = 0.95644E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6995
8.0571 4.6082 2.5251 2.5251 1.7110 1.7110 1.0552 1.0552 1.1325 1.0825
1.0825 0.9033 0.9033 0.7954 0.7954 0.6492 0.6492 0.4577 0.5918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15527.72273774
-Hartree energ DENC = -21887.98618251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44878057
PAW double counting = 18973.21853490 -18828.75443696
entropy T*S EENTRO = 0.05014780
eigenvalues EBANDS = -2129.85276941
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91148227 eV
energy without entropy = -382.96163008 energy(sigma->0) = -382.92819821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.7113718E-03 (-0.3636650E-05)
number of electron 183.9999958 magnetization
augmentation part 6.1394035 magnetization
Broyden mixing:
rms(total) = 0.44098E-03 rms(broyden)= 0.43939E-03
rms(prec ) = 0.52125E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6745
8.0732 4.8760 2.5773 2.5773 1.5673 1.5673 1.1690 1.1690 1.0469 1.0469
1.1142 0.9618 0.9618 0.7959 0.7959 0.8416 0.6491 0.6491 0.4577 0.5918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15527.72273774
-Hartree energ DENC = -21888.06484935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44787518
PAW double counting = 18972.29829304 -18827.83431454
entropy T*S EENTRO = 0.05019821
eigenvalues EBANDS = -2129.77383952
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91219365 eV
energy without entropy = -382.96239185 energy(sigma->0) = -382.92892638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1458994E-03 (-0.2833729E-06)
number of electron 183.9999958 magnetization
augmentation part 6.1393879 magnetization
Broyden mixing:
rms(total) = 0.34087E-03 rms(broyden)= 0.34053E-03
rms(prec ) = 0.40786E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7215
8.2404 5.1005 2.7074 2.7074 1.8163 1.8163 1.3881 1.3881 1.0964 1.0964
1.0891 1.0891 0.8932 0.8932 0.8766 0.8026 0.8026 0.6491 0.6491 0.4577
0.5919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15527.72273774
-Hartree energ DENC = -21888.07284946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44784842
PAW double counting = 18972.27389467 -18827.80995943
entropy T*S EENTRO = 0.05020537
eigenvalues EBANDS = -2129.76592247
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91233955 eV
energy without entropy = -382.96254492 energy(sigma->0) = -382.92907467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2117790E-03 (-0.1290182E-05)
number of electron 183.9999958 magnetization
augmentation part 6.1393445 magnetization
Broyden mixing:
rms(total) = 0.57875E-03 rms(broyden)= 0.57832E-03
rms(prec ) = 0.62326E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6992
8.3250 5.4576 2.8645 2.5964 1.9452 1.9452 1.0584 1.0584 1.2143 1.2143
1.0037 1.0037 0.9943 0.9943 0.7976 0.7976 0.6491 0.6491 0.4577 0.9135
0.8498 0.5918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15527.72273774
-Hartree energ DENC = -21888.10307782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44788910
PAW double counting = 18971.95357306 -18827.48965270
entropy T*S EENTRO = 0.05022291
eigenvalues EBANDS = -2129.73594922
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91255132 eV
energy without entropy = -382.96277424 energy(sigma->0) = -382.92929230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2999480E-04 (-0.1324832E-06)
number of electron 183.9999958 magnetization
augmentation part 6.1393427 magnetization
Broyden mixing:
rms(total) = 0.35385E-03 rms(broyden)= 0.35374E-03
rms(prec ) = 0.38320E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7247
8.4764 5.5820 3.1619 2.5186 2.1793 2.1793 1.2002 1.2002 1.2231 1.2231
1.0726 1.0726 1.0251 1.0251 0.8001 0.8001 0.6492 0.6492 0.4577 0.5918
0.9171 0.8315 0.8315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15527.72273774
-Hartree energ DENC = -21888.10855083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44788651
PAW double counting = 18971.98935554 -18827.52541136
entropy T*S EENTRO = 0.05020816
eigenvalues EBANDS = -2129.73051269
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91258132 eV
energy without entropy = -382.96278948 energy(sigma->0) = -382.92931737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5025050E-04 (-0.5199730E-06)
number of electron 183.9999958 magnetization
augmentation part 6.1394020 magnetization
Broyden mixing:
rms(total) = 0.21987E-03 rms(broyden)= 0.21934E-03
rms(prec ) = 0.23948E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7300
8.6196 5.8928 3.5849 2.5100 2.2768 1.6819 1.6819 1.0236 1.0236 1.0547
1.0547 1.2184 1.2184 0.4577 0.6491 0.6491 0.8005 0.8005 1.0019 1.0019
0.5918 0.9488 0.8885 0.8885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15527.72273774
-Hartree energ DENC = -21888.12049063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44784515
PAW double counting = 18971.90136391 -18827.43733347
entropy T*S EENTRO = 0.05020791
eigenvalues EBANDS = -2129.71866778
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91263157 eV
energy without entropy = -382.96283948 energy(sigma->0) = -382.92936754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2779045E-04 (-0.1061756E-06)
number of electron 183.9999958 magnetization
augmentation part 6.1393827 magnetization
Broyden mixing:
rms(total) = 0.10635E-03 rms(broyden)= 0.10624E-03
rms(prec ) = 0.12146E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7339
8.6407 6.1315 3.7522 2.4913 2.4913 1.8785 1.8785 1.0369 1.0369 1.0719
1.0719 0.4577 0.6491 0.6491 1.1211 1.1211 0.8013 0.8013 0.5918 1.0328
1.0328 0.9333 0.9333 0.9556 0.7864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15527.72273774
-Hartree energ DENC = -21888.13104430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44805168
PAW double counting = 18971.88743390 -18827.42346848
entropy T*S EENTRO = 0.05019895
eigenvalues EBANDS = -2129.70827445
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91265936 eV
energy without entropy = -382.96285831 energy(sigma->0) = -382.92939234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1708936E-04 (-0.1114417E-06)
number of electron 183.9999958 magnetization
augmentation part 6.1393569 magnetization
Broyden mixing:
rms(total) = 0.12163E-03 rms(broyden)= 0.12148E-03
rms(prec ) = 0.13072E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7337
8.6958 6.2976 3.9287 2.5524 2.5524 1.9803 1.9803 1.0087 1.0087 1.0830
1.0830 1.0568 1.0568 1.1089 1.1089 1.0065 1.0065 0.4577 0.6491 0.6491
0.8000 0.8000 0.5918 0.9385 0.8374 0.8374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15527.72273774
-Hartree energ DENC = -21888.13463176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44808766
PAW double counting = 18972.00635848 -18827.54240774
entropy T*S EENTRO = 0.05019747
eigenvalues EBANDS = -2129.70472391
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91267645 eV
energy without entropy = -382.96287392 energy(sigma->0) = -382.92940894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1071672E-04 (-0.3228154E-07)
number of electron 183.9999958 magnetization
augmentation part 6.1393582 magnetization
Broyden mixing:
rms(total) = 0.10744E-03 rms(broyden)= 0.10740E-03
rms(prec ) = 0.11398E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7495
8.7875 6.5236 4.1276 2.5995 2.4132 2.2225 2.2225 0.9695 0.9695 1.2149
1.2149 1.0718 1.0718 1.1452 1.1452 1.0330 1.0330 0.4577 0.6491 0.6491
0.8004 0.8004 1.0271 0.5918 0.8538 0.8205 0.8205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15527.72273774
-Hartree energ DENC = -21888.13521266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44797454
PAW double counting = 18972.02905442 -18827.56508543
entropy T*S EENTRO = 0.05019655
eigenvalues EBANDS = -2129.70405793
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91268717 eV
energy without entropy = -382.96288372 energy(sigma->0) = -382.92941935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6864237E-05 (-0.2704693E-07)
number of electron 183.9999958 magnetization
augmentation part 6.1393582 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15527.72273774
-Hartree energ DENC = -21888.13466617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.44787959
PAW double counting = 18971.98985219 -18827.52585813
entropy T*S EENTRO = 0.05019684
eigenvalues EBANDS = -2129.70454168
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91269403 eV
energy without entropy = -382.96289087 energy(sigma->0) = -382.92942631
--------------------------------------------------------------------------------------------------------
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 -57.5361 2 -57.3914 3 -57.9376 4 -57.6467 5 -57.5851
6 -58.1004 7 -93.0072 8 -93.4810 9 -92.9657 10 -92.7191
11 -92.7809 12 -93.1282 13 -93.6062 14 -93.1104 15 -92.7893
16 -92.7239 17 -79.3304 18 -79.6574 19 -80.3982 20 -80.2076
21 -79.5309 22 -79.7231 23 -80.5389 24 -80.3131 25 -71.8885
26 -72.2436 27 -72.2487 28 -71.9075 29 -72.1208 30 -72.2661
31 -41.6664 32 -41.5700 33 -43.3760 34 -41.1879 35 -41.1413
36 -41.2495 37 -41.7367 38 -41.7706 39 -41.7040 40 -44.7198
41 -44.6525 42 -39.6405 43 -39.7402 44 -39.6957 45 -39.5449
46 -39.7414 47 -39.8279 48 -42.9119 49 -42.9312 50 -43.0353
51 -43.0121 52 -41.8333 53 -41.6939 54 -43.4937 55 -41.3436
56 -41.4282 57 -41.4356 58 -41.8951 59 -41.9073 60 -41.8545
61 -44.8636 62 -44.7857 63 -39.9286 64 -39.8189 65 -39.8264
66 -39.8097 67 -39.6727 68 -39.7615 69 -42.8711 70 -42.8618
71 -42.9808 72 -42.9945
E-fermi : -5.1363 XC(G=0): -1.0176 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1142 2.00000
2 -24.9707 2.00000
3 -24.5726 2.00000
4 -24.4131 2.00000
5 -24.0916 2.00000
6 -24.0406 2.00000
7 -23.5493 2.00000
8 -23.5048 2.00000
9 -20.7031 2.00000
10 -20.4625 2.00000
11 -20.3456 2.00000
12 -20.2774 2.00000
13 -19.5109 2.00000
14 -19.4080 2.00000
15 -17.3648 2.00000
16 -17.1963 2.00000
17 -16.8912 2.00000
18 -16.6670 2.00000
19 -16.4012 2.00000
20 -16.2437 2.00000
21 -13.7031 2.00000
22 -13.5530 2.00000
23 -13.3702 2.00000
24 -13.1673 2.00000
25 -12.7581 2.00000
26 -12.7283 2.00000
27 -12.5786 2.00000
28 -12.4713 2.00000
29 -12.2426 2.00000
30 -12.0439 2.00000
31 -11.7060 2.00000
32 -11.6441 2.00000
33 -11.4728 2.00000
34 -11.3905 2.00000
35 -11.3495 2.00000
36 -11.2879 2.00000
37 -10.5231 2.00000
38 -10.4830 2.00000
39 -10.3385 2.00000
40 -10.1470 2.00000
41 -10.0850 2.00000
42 -9.9378 2.00000
43 -9.8928 2.00000
44 -9.7525 2.00000
45 -9.7285 2.00000
46 -9.6437 2.00000
47 -9.5516 2.00000
48 -9.5294 2.00000
49 -9.4878 2.00000
50 -9.3844 2.00000
51 -9.2754 2.00000
52 -9.2107 2.00000
53 -9.1029 2.00000
54 -9.0470 2.00000
55 -9.0168 2.00000
56 -8.8674 2.00000
57 -8.8327 2.00000
58 -8.6759 2.00000
59 -8.6122 2.00000
60 -8.5879 2.00000
61 -8.4754 2.00000
62 -8.3045 2.00000
63 -8.2047 2.00000
64 -8.1619 2.00000
65 -8.1298 2.00000
66 -8.0147 2.00000
67 -7.9371 2.00000
68 -7.8611 2.00000
69 -7.8021 2.00000
70 -7.7521 2.00000
71 -7.5236 2.00000
72 -7.4186 2.00000
73 -7.4168 2.00000
74 -7.3215 2.00000
75 -7.1685 2.00000
76 -7.1004 2.00000
77 -7.0369 2.00000
78 -6.9875 2.00000
79 -6.8783 2.00000
80 -6.7924 2.00000
81 -6.7842 2.00000
82 -6.6615 2.00000
83 -6.5979 2.00000
84 -6.4905 2.00000
85 -6.0523 2.00000
86 -6.0116 2.00000
87 -5.8887 2.00000
88 -5.8021 2.00003
89 -5.4352 2.05580
90 -5.3517 2.06272
91 -5.3063 2.00345
92 -5.2653 1.87801
93 -0.8429 -0.00000
94 -0.7407 -0.00000
95 -0.4083 -0.00000
96 -0.2681 -0.00000
97 -0.1898 -0.00000
98 -0.1076 -0.00000
99 -0.0223 -0.00000
100 0.0045 -0.00000
101 0.1620 -0.00000
102 0.2293 0.00000
103 0.2733 0.00000
104 0.3379 0.00000
105 0.3908 0.00000
106 0.4162 0.00000
107 0.5216 0.00000
108 0.5638 0.00000
109 0.5775 0.00000
110 0.6223 0.00000
111 0.6714 0.00000
112 0.6849 0.00000
113 0.7005 0.00000
114 0.7271 0.00000
115 0.7669 0.00000
116 0.7954 0.00000
117 0.8176 0.00000
118 0.8323 0.00000
119 0.8549 0.00000
120 0.8907 0.00000
121 0.9112 0.00000
122 0.9451 0.00000
123 0.9855 0.00000
124 1.0481 0.00000
125 1.0709 0.00000
126 1.0957 0.00000
127 1.1235 0.00000
128 1.1420 0.00000
129 1.1621 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.533 17.994 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002
-0.001 -0.002 -0.003 0.001 -4.307 0.005 -0.002 8.429
-0.004 -0.006 8.441 -0.003 0.005 -18.652 0.005 -0.010
-0.010 -0.013 -0.003 8.436 -0.002 0.005 -18.644 0.003
0.004 0.005 0.005 -0.002 8.429 -0.010 0.003 -18.630
total augmentation occupancy for first ion, spin component: 1
7.260 -3.077 0.098 0.201 -0.035 0.015 0.031 -0.006
-3.077 1.332 -0.074 -0.159 0.035 -0.008 -0.017 0.004
0.098 -0.074 1.591 -0.001 -0.005 0.137 -0.003 0.005
0.201 -0.159 -0.001 1.587 0.002 -0.003 0.131 -0.002
-0.035 0.035 -0.005 0.002 1.604 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4705.13395 4832.45001 5990.12616 705.83942 -489.10151 1146.96729
Hartree 6661.57255 6954.32919 8272.23807 625.79009 -421.93995 1120.96455
E(xc) -723.84994 -724.32861 -724.05689 0.13550 -0.28429 -0.10865
Local -13355.01550-13776.09042-16234.02992 -1329.02682 891.16043 -2274.91066
n-local -65.27511 -60.89719 -64.00374 -0.58070 0.28006 -1.79448
augment 10.83596 10.09153 9.99440 -0.26388 1.36316 0.05463
Kinetic 2748.35655 2740.83662 2723.56784 0.82614 18.28917 11.32168
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.4787875 -10.8461141 -13.4013301 2.7197521 -0.2329191 2.4943521
in kB -0.9753321 -1.9308220 -2.3857008 0.4841695 -0.0414642 0.4440438
external PRESSURE = -1.7639516 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
-----------------------------------------------------------------------------------------------
0.107E+03 -.311E+02 -.107E+03 -.106E+03 0.297E+02 0.103E+03 -.123E+01 0.136E+01 0.327E+01 0.126E-04 -.114E-04 0.883E-04
0.657E+02 0.185E+03 0.284E+02 -.654E+02 -.182E+03 -.281E+02 -.334E+00 -.306E+01 -.284E+00 0.215E-04 -.870E-04 0.171E-04
0.160E+03 0.112E+03 0.253E+02 -.159E+03 -.109E+03 -.250E+02 -.167E+01 -.260E+01 -.238E+00 -.204E-04 -.295E-04 -.112E-04
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0.530E+02 -.786E+02 -.126E+03 -.505E+02 0.791E+02 0.126E+03 -.261E+01 -.424E+00 0.234E+00 0.441E-04 -.384E-04 0.237E-04
0.503E+02 -.154E+03 -.620E+02 -.482E+02 0.153E+03 0.609E+02 -.202E+01 0.170E+01 0.114E+01 -.482E-04 -.750E-04 0.809E-04
0.938E+02 0.567E+02 0.140E+01 -.959E+02 -.584E+02 -.273E+01 0.199E+01 0.164E+01 0.131E+01 0.488E-04 -.457E-05 0.126E-03
0.124E+03 0.232E+02 -.209E+02 -.124E+03 -.260E+02 0.227E+02 0.541E-01 0.284E+01 -.175E+01 -.520E-06 -.363E-04 -.179E-04
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0.425E+02 0.110E+03 0.942E+02 -.443E+02 -.111E+03 -.959E+02 0.194E+01 0.475E+00 0.179E+01 0.403E-04 -.560E-04 -.236E-04
0.572E+02 0.122E+03 -.106E+03 -.587E+02 -.122E+03 0.108E+03 0.156E+01 -.116E+00 -.211E+01 0.168E-03 0.272E-04 0.143E-03
-.719E+02 -.636E+02 0.266E+03 0.108E+03 0.606E+02 -.276E+03 -.360E+02 0.294E+01 0.105E+02 -.243E-04 -.245E-04 0.494E-05
0.967E+02 -.585E+02 -.110E+03 -.104E+03 0.558E+02 0.128E+03 0.694E+01 0.278E+01 -.182E+02 -.144E-03 0.260E-04 0.188E-04
0.750E+02 -.113E+03 0.244E+03 -.412E+02 0.104E+03 -.242E+03 -.338E+02 0.841E+01 -.181E+01 0.444E-04 -.713E-04 -.774E-04
0.244E+03 -.228E+03 -.520E+02 -.228E+03 0.262E+03 0.434E+02 -.158E+02 -.332E+02 0.859E+01 -.622E-04 -.821E-04 0.103E-03
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0.165E+02 0.651E+02 -.184E+02 -.171E+02 -.671E+02 0.195E+02 0.648E+00 0.201E+01 -.112E+01 0.709E-04 -.183E-04 -.126E-03
0.106E+03 0.409E+02 -.210E+03 -.105E+03 -.559E+02 0.214E+03 -.977E+00 0.150E+02 -.357E+01 -.497E-04 0.120E-03 0.793E-04
0.352E+02 -.140E+03 0.101E+03 -.506E+02 0.142E+03 -.112E+03 0.150E+02 -.252E+01 0.110E+02 0.115E-03 0.121E-03 -.120E-03
-.584E+02 0.139E+03 0.268E+01 0.570E+02 -.139E+03 -.229E+01 0.139E+01 0.630E+00 -.485E+00 0.899E-04 -.121E-04 0.170E-03
-.842E+02 0.852E+02 -.217E+03 0.713E+02 -.905E+02 0.222E+03 0.130E+02 0.526E+01 -.535E+01 -.992E-04 -.451E-04 -.577E-04
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0.460E+02 0.278E+02 -.720E+02 -.476E+02 -.305E+02 0.763E+02 0.161E+01 0.270E+01 -.421E+01 -.892E-05 -.451E-05 0.353E-04
0.113E+02 -.740E+02 -.428E+02 -.101E+02 0.788E+02 0.446E+02 -.114E+01 -.485E+01 -.178E+01 0.434E-05 0.588E-05 0.259E-04
0.473E+02 -.467E+02 0.779E+02 -.534E+02 0.501E+02 -.818E+02 0.613E+01 -.339E+01 0.393E+01 -.523E-04 0.226E-04 -.382E-04
0.287E+02 0.637E+02 -.495E+02 -.294E+02 -.660E+02 0.543E+02 0.719E+00 0.230E+01 -.481E+01 0.441E-05 -.248E-04 0.154E-04
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0.513E+02 0.586E+02 0.414E+02 -.551E+02 -.603E+02 -.447E+02 0.386E+01 0.171E+01 0.327E+01 -.461E-05 -.246E-04 -.123E-04
0.733E+02 0.143E+02 0.469E+02 -.772E+02 -.138E+02 -.506E+02 0.389E+01 -.555E+00 0.367E+01 0.173E-05 -.405E-05 -.380E-05
0.582E+02 0.405E+02 -.475E+02 -.605E+02 -.423E+02 0.520E+02 0.227E+01 0.178E+01 -.450E+01 -.522E-05 0.188E-05 0.955E-05
0.462E+01 0.678E+02 0.278E+02 -.138E+01 -.717E+02 -.295E+02 -.325E+01 0.394E+01 0.174E+01 -.586E-05 0.676E-06 -.559E-05
0.661E+02 -.598E+02 0.935E+02 -.707E+02 0.638E+02 -.992E+02 0.459E+01 -.397E+01 0.567E+01 0.138E-04 -.181E-04 -.746E-05
0.115E+03 0.452E+00 -.451E+02 -.122E+03 -.234E+01 0.485E+02 0.734E+01 0.188E+01 -.337E+01 -.364E-04 -.148E-04 0.358E-04
-.614E+01 -.346E+02 0.508E+02 0.708E+01 0.354E+02 -.537E+02 -.109E+01 -.855E+00 0.288E+01 0.180E-04 0.252E-04 -.210E-04
0.120E+02 -.632E+02 -.291E+02 -.120E+02 0.655E+02 0.309E+02 0.100E-01 -.239E+01 -.188E+01 -.358E-06 0.345E-04 0.370E-05
-.609E+01 0.369E+02 -.103E+02 0.770E+01 -.387E+02 0.119E+02 -.157E+01 0.190E+01 -.171E+01 0.430E-04 -.160E-04 -.508E-05
-.243E+01 0.268E+02 0.575E+02 0.251E+01 -.276E+02 -.598E+02 -.246E+00 0.920E+00 0.273E+01 0.323E-04 -.429E-05 -.176E-04
0.290E+02 0.608E+02 -.269E+01 -.310E+02 -.630E+02 0.147E+01 0.194E+01 0.205E+01 0.131E+01 -.589E-05 -.523E-04 -.219E-04
-.133E+02 0.440E+02 -.343E+02 0.158E+02 -.454E+02 0.354E+02 -.252E+01 0.140E+01 -.119E+01 0.374E-04 -.361E-04 -.589E-05
0.878E+02 -.191E+02 -.266E+02 -.944E+02 0.214E+02 0.254E+02 0.668E+01 -.223E+01 0.121E+01 -.868E-04 0.378E-04 0.123E-05
-.175E+02 -.434E+02 -.795E+02 0.209E+02 0.475E+02 0.841E+02 -.341E+01 -.420E+01 -.464E+01 0.332E-04 0.659E-04 0.625E-04
-.444E+02 -.319E+02 0.625E+02 0.511E+02 0.339E+02 -.665E+02 -.625E+01 -.143E+01 0.381E+01 -.515E-05 0.391E-05 -.709E-05
0.181E+02 -.612E+02 -.608E+02 -.185E+02 0.647E+02 0.670E+02 0.715E+00 -.322E+01 -.636E+01 0.244E-04 0.106E-04 -.233E-04
-.201E+02 -.109E+02 -.858E+02 0.193E+02 0.109E+02 0.909E+02 0.119E+01 0.138E+00 -.511E+01 -.752E-05 -.139E-04 0.197E-04
-.970E+02 0.158E+02 -.715E+01 0.102E+03 -.174E+02 0.648E+01 -.490E+01 0.185E+01 0.831E+00 -.461E-05 -.224E-04 -.481E-05
-.368E+02 -.612E+02 0.814E+02 0.396E+02 0.674E+02 -.845E+02 -.290E+01 -.645E+01 0.340E+01 0.149E-04 0.112E-04 -.255E-04
0.839E+01 -.118E+02 -.857E+02 -.838E+01 0.113E+02 0.901E+02 0.120E+00 0.474E+00 -.512E+01 0.802E-05 -.449E-05 0.289E-04
0.256E+02 0.298E+02 -.183E+01 -.281E+02 -.338E+02 0.973E-01 0.193E+01 0.441E+01 0.225E+01 0.104E-04 -.173E-04 -.590E-05
0.400E+02 -.668E+02 -.813E+01 -.425E+02 0.705E+02 0.688E+01 0.257E+01 -.425E+01 0.143E+01 -.438E-05 0.462E-05 0.108E-05
0.105E+02 -.830E+02 0.142E+02 -.106E+02 0.880E+02 -.164E+02 0.169E+00 -.494E+01 0.213E+01 -.840E-05 -.270E-04 0.153E-04
0.328E+01 -.371E+02 -.736E+02 -.303E+01 0.376E+02 0.789E+02 -.223E+00 -.582E+00 -.534E+01 -.635E-05 -.161E-04 0.372E-04
0.613E+02 -.171E+02 0.212E+00 -.660E+02 0.147E+02 -.134E+01 0.477E+01 0.230E+01 0.110E+01 -.435E-05 -.173E-04 0.123E-04
-.359E+02 -.896E+02 0.878E+02 0.379E+02 0.959E+02 -.929E+02 -.199E+01 -.629E+01 0.507E+01 -.781E-05 -.504E-04 -.154E-04
-.378E+02 -.905E+02 -.724E+02 0.381E+02 0.966E+02 0.783E+02 -.253E+00 -.598E+01 -.585E+01 -.183E-05 -.324E-04 0.118E-04
-.491E+02 0.153E+02 0.527E+02 0.498E+02 -.155E+02 -.558E+02 -.708E+00 0.103E+00 0.301E+01 0.115E-04 -.888E-06 0.288E-05
-.742E+02 0.264E+02 -.192E+02 0.767E+02 -.273E+02 0.210E+02 -.245E+01 0.788E+00 -.175E+01 -.967E-05 -.842E-05 0.494E-05
0.351E+02 0.481E+02 0.173E+01 -.377E+02 -.495E+02 -.724E+00 0.264E+01 0.134E+01 -.994E+00 0.674E-05 -.363E-05 0.701E-06
0.419E+01 0.341E+01 0.554E+02 -.474E+01 -.159E+01 -.579E+02 0.544E+00 -.180E+01 0.249E+01 0.119E-04 -.320E-05 0.965E-05
0.294E+02 -.162E+00 -.332E+02 -.317E+02 0.221E+01 0.335E+02 0.232E+01 -.204E+01 -.264E+00 0.539E-04 -.147E-04 0.770E-05
0.154E+02 0.604E+02 -.260E+02 -.165E+02 -.633E+02 0.264E+02 0.112E+01 0.285E+01 -.380E+00 0.375E-04 0.277E-04 -.855E-05
-.306E+02 -.570E+02 -.571E+02 0.318E+02 0.638E+02 0.588E+02 -.121E+01 -.685E+01 -.170E+01 -.189E-04 -.839E-04 -.363E-04
-.782E+02 0.581E+02 -.463E+02 0.838E+02 -.621E+02 0.478E+02 -.563E+01 0.411E+01 -.154E+01 -.702E-04 0.490E-04 -.467E-04
-.719E+02 0.125E+02 0.655E+02 0.770E+02 -.110E+02 -.702E+02 -.514E+01 -.154E+01 0.477E+01 -.257E-04 0.148E-04 0.449E-04
-.365E+02 0.845E+02 -.324E+02 0.385E+02 -.898E+02 0.366E+02 -.194E+01 0.538E+01 -.429E+01 -.125E-04 0.604E-04 -.113E-04
-----------------------------------------------------------------------------------------------
0.360E+02 -.561E+02 -.316E+02 -.142E-12 -.199E-12 0.263E-12 -.360E+02 0.561E+02 0.316E+02 0.549E-03 -.119E-02 0.237E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.72354 10.50467 5.10963 -0.043131 -0.001772 -0.014851
8.28459 7.90100 4.37978 -0.002962 -0.020736 -0.000362
4.37817 9.07964 3.62898 0.006844 0.002155 0.003396
19.22781 12.86049 7.08186 -0.233434 -0.441892 -0.011948
16.41131 11.68456 7.32515 -0.116022 0.063362 0.152014
17.58465 15.54920 7.07639 0.031307 -0.013542 -0.002656
8.33856 9.76459 4.48166 -0.089289 -0.010264 -0.017798
5.32500 10.67422 3.89651 -0.038847 0.001386 -0.015608
11.05973 10.75318 5.61338 0.084104 -0.120289 0.016402
13.65997 9.44971 5.51159 -0.523114 -0.935849 -0.347921
11.49388 8.37963 7.50937 0.114413 0.289495 -0.275085
18.03193 11.57960 6.44663 0.201553 -0.113859 -0.418934
19.03103 14.57084 6.39660 0.119741 -0.237002 0.064232
18.81692 8.46147 6.30253 -0.028504 0.406869 0.155466
16.85903 6.45177 5.25019 0.064372 0.014311 0.068472
16.71221 7.36721 8.18230 0.039888 0.013617 0.070636
8.71856 10.42109 3.01322 -0.017268 -0.002592 -0.022208
9.51821 10.18320 5.55425 -0.176479 0.057903 0.063125
6.05913 11.19712 2.48365 -0.009498 0.011887 -0.007943
4.26225 11.89409 4.30194 -0.023637 -0.001879 0.011217
17.79164 11.71665 4.79900 0.048974 0.251126 0.139923
18.53841 10.03752 6.71722 0.211204 -0.122029 0.051397
18.88637 14.32691 4.74608 0.027857 0.096789 -0.000838
20.44986 15.39780 6.63294 0.087013 0.244603 -0.103138
12.06387 9.45553 6.22798 0.134882 -0.040165 -0.063250
10.63496 9.16175 8.78753 0.013667 -0.022901 -0.044393
14.04629 11.11230 5.42228 -0.382489 -0.201084 0.201906
17.44457 7.43973 6.58339 0.022155 -0.027154 -0.097069
17.77730 7.74398 9.47827 0.096405 -0.044250 0.046196
17.90913 5.19887 4.68787 0.000226 0.002357 0.013931
6.37695 9.93229 5.98725 -0.003227 -0.000129 -0.001136
6.96128 11.52075 5.47206 0.005988 -0.003511 -0.006827
7.95437 10.82876 2.55385 0.005869 -0.002418 -0.004745
8.12909 7.43981 5.36685 -0.004037 0.005965 -0.002406
9.23570 7.51920 3.97810 -0.001560 0.005307 0.001768
7.48141 7.55985 3.70883 -0.000623 -0.006290 -0.000739
3.58240 9.20409 2.87878 -0.001835 0.000936 -0.005433
3.91184 8.72622 4.56240 -0.000018 0.004167 -0.003944
5.04931 8.28223 3.27565 -0.003732 -0.001356 -0.001900
5.50196 11.65437 1.83374 0.003678 -0.005260 0.013227
3.41137 11.64511 4.69381 0.011908 -0.004289 -0.003061
11.55196 11.14038 4.26397 -0.148545 0.004069 0.005970
11.05873 11.92780 6.54443 0.004073 -0.056559 -0.063197
14.46288 8.50459 6.36207 0.051524 0.178576 -0.106191
13.78369 8.95853 4.06936 -0.166405 0.084983 0.461948
10.55840 7.39862 6.89794 -0.067544 -0.087435 0.082601
12.70247 7.71869 8.07972 -0.042634 -0.003866 0.003826
9.68713 9.49304 8.60984 0.087231 0.006310 0.061654
11.12419 9.77485 9.43989 -0.087276 -0.062127 -0.083270
14.90260 11.30763 4.92687 0.450655 0.586608 -0.142660
13.96744 11.56737 6.33139 0.367144 0.284650 -0.188520
18.98017 12.83870 8.15849 0.414161 0.165970 0.056462
20.25211 12.48404 6.90737 -0.023765 0.245267 0.167466
18.16369 12.53672 4.39453 -0.159957 -0.247466 0.250902
16.39823 11.58327 8.43863 0.133756 0.004014 -0.682575
16.00136 10.76981 6.85085 -0.572098 0.343734 0.520758
15.85036 12.59513 7.01529 0.066597 -0.496574 0.183435
17.56290 16.55727 6.63538 -0.007285 0.028667 -0.013540
17.64543 15.66423 8.16957 0.018989 -0.009093 0.011699
16.62006 15.07179 6.84906 0.021092 -0.031891 -0.018291
19.11918 15.07565 4.17546 -0.006831 0.025051 -0.074116
20.45057 16.08474 7.31346 0.051020 0.126636 0.057584
19.15199 8.37964 4.85210 0.018362 -0.070205 -0.060141
19.98874 8.07153 7.13135 0.056987 -0.109225 -0.003281
15.60872 5.81347 5.74400 -0.032879 -0.022605 0.009687
16.61416 7.31252 4.06142 -0.006606 0.017223 -0.025469
15.60936 8.36006 8.30794 -0.004442 0.003498 0.017049
16.18968 5.98070 8.35259 0.010516 -0.012298 0.001495
17.95909 8.71874 9.70844 0.010254 -0.073035 -0.003556
18.58767 7.16290 9.68646 -0.047487 0.072405 -0.009630
18.64801 5.42146 4.02457 -0.010734 -0.003912 0.006661
18.19480 4.44122 5.30521 -0.010214 0.016907 -0.023877
-----------------------------------------------------------------------------------
total drift: 0.015600 -0.025151 -0.019699
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.9126940305 eV
energy without entropy= -382.9628908657 energy(sigma->0) = -382.92942631
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.493 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.672 1.500 0.013 2.185
5 0.670 1.500 0.017 2.187
6 0.671 1.504 0.017 2.193
7 0.668 0.964 0.336 1.967
8 0.672 0.959 0.318 1.949
9 0.679 0.962 0.269 1.909
10 0.682 0.986 0.239 1.907
11 0.679 0.977 0.231 1.887
12 0.669 0.967 0.340 1.975
13 0.673 0.965 0.323 1.960
14 0.673 0.963 0.272 1.908
15 0.679 0.980 0.235 1.894
16 0.680 0.981 0.238 1.899
17 1.244 2.950 0.010 4.204
18 1.237 2.975 0.005 4.217
19 1.242 2.953 0.010 4.204
20 1.245 2.944 0.010 4.199
21 1.243 2.940 0.010 4.193
22 1.233 2.978 0.004 4.215
23 1.243 2.951 0.010 4.204
24 1.246 2.948 0.011 4.204
25 0.974 2.188 0.006 3.168
26 0.963 2.232 0.014 3.208
27 0.974 2.237 0.015 3.227
28 0.974 2.194 0.006 3.175
29 0.961 2.240 0.014 3.215
30 0.964 2.233 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.152
44 0.151 0.001 0.000 0.151
45 0.147 0.001 0.000 0.148
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.164
49 0.160 0.004 0.000 0.164
50 0.163 0.004 0.000 0.167
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.161
53 0.158 0.002 0.000 0.160
54 0.146 0.006 0.000 0.152
55 0.157 0.002 0.000 0.159
56 0.160 0.002 0.000 0.162
57 0.160 0.002 0.000 0.162
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.161
62 0.156 0.006 0.000 0.162
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.153
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.78 3.04 91.92
total amount of memory used by VASP MPI-rank0 563064. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8032. 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): 718.758
User time (sec): 649.937
System time (sec): 68.821
Elapsed time (sec): 721.159
Maximum memory used (kb): 1306896.
Average memory used (kb): N/A
Minor page faults: 439000
Major page faults: 0
Voluntary context switches: 12721