iterations/neb0_image08_iter49_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 08:23:01
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 0.340- 31 1.10 32 1.11 8 1.85 7 1.87
2 0.276 0.395 0.292- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.146 0.454 0.242- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.650 0.643 0.473- 52 1.10 53 1.13 12 1.88 13 1.90
5 0.556 0.581 0.511- 57 1.02 56 1.08 55 1.18 12 1.90
6 0.587 0.777 0.471- 59 1.10 60 1.11 58 1.11 13 1.91
7 0.277 0.488 0.298- 18 1.65 17 1.66 2 1.87 1 1.87
8 0.177 0.534 0.260- 20 1.66 19 1.67 1 1.85 3 1.87
9 0.367 0.536 0.373- 42 1.50 43 1.52 18 1.65 25 1.74
10 0.447 0.467 0.347- 45 1.48 44 1.51 25 1.74 27 1.86
11 0.383 0.419 0.498- 47 1.51 46 1.53 25 1.73 26 1.74
12 0.608 0.580 0.436- 21 1.59 22 1.64 4 1.88 5 1.90
13 0.637 0.729 0.426- 23 1.67 24 1.70 4 1.90 6 1.91
14 0.629 0.424 0.421- 64 1.49 63 1.52 22 1.63 28 1.77
15 0.562 0.323 0.351- 66 1.50 65 1.51 28 1.73 30 1.73
16 0.558 0.368 0.547- 67 1.50 68 1.50 29 1.72 28 1.79
17 0.290 0.519 0.200- 33 0.98 7 1.66
18 0.314 0.512 0.373- 9 1.65 7 1.65
19 0.202 0.561 0.166- 40 0.98 8 1.67
20 0.142 0.594 0.288- 41 0.97 8 1.66
21 0.590 0.589 0.337- 54 0.97 12 1.59
22 0.625 0.503 0.449- 14 1.63 12 1.64
23 0.631 0.717 0.316- 61 0.97 13 1.67
24 0.683 0.777 0.439- 62 0.97 13 1.70
25 0.398 0.468 0.409- 11 1.73 9 1.74 10 1.74
26 0.354 0.457 0.586- 48 1.01 49 1.02 11 1.74
27 0.452 0.558 0.324- 50 0.95 51 1.25 10 1.86
28 0.582 0.372 0.438- 15 1.73 14 1.77 16 1.79
29 0.594 0.387 0.632- 69 0.99 70 1.00 16 1.72
30 0.596 0.260 0.312- 71 1.02 72 1.02 15 1.73
31 0.213 0.497 0.399- 1 1.10
32 0.232 0.576 0.364- 1 1.11
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 0.266- 2 1.10
36 0.249 0.378 0.248- 2 1.10
37 0.120 0.461 0.192- 3 1.10
38 0.130 0.437 0.304- 3 1.10
39 0.168 0.414 0.219- 3 1.10
40 0.183 0.583 0.122- 19 0.98
41 0.114 0.581 0.314- 20 0.97
42 0.381 0.556 0.282- 9 1.50
43 0.369 0.596 0.436- 9 1.52
44 0.482 0.439 0.411- 10 1.51
45 0.453 0.429 0.262- 10 1.48
46 0.350 0.366 0.464- 11 1.53
47 0.423 0.386 0.539- 11 1.51
48 0.323 0.475 0.576- 26 1.01
49 0.370 0.489 0.629- 26 1.02
50 0.483 0.566 0.316- 27 0.95
51 0.432 0.590 0.384- 27 1.25
52 0.640 0.645 0.543- 4 1.10
53 0.687 0.634 0.467- 4 1.13
54 0.602 0.624 0.298- 21 0.97
55 0.565 0.594 0.585- 5 1.18
56 0.548 0.530 0.496- 5 1.08
57 0.535 0.616 0.485- 5 1.02
58 0.586 0.827 0.442- 6 1.11
59 0.588 0.783 0.544- 6 1.10
60 0.554 0.753 0.456- 6 1.11
61 0.637 0.754 0.276- 23 0.97
62 0.682 0.808 0.489- 24 0.97
63 0.638 0.417 0.322- 14 1.52
64 0.667 0.401 0.476- 14 1.49
65 0.520 0.290 0.383- 15 1.51
66 0.554 0.366 0.271- 15 1.50
67 0.521 0.418 0.558- 16 1.50
68 0.540 0.298 0.557- 16 1.50
69 0.598 0.435 0.648- 29 0.99
70 0.620 0.358 0.646- 29 1.00
71 0.621 0.271 0.268- 30 1.02
72 0.606 0.221 0.352- 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)
0.223668810 0.525218050 0.340173150
0.276164220 0.394533310 0.292468040
0.146114000 0.454123760 0.241828950
0.650206990 0.642781000 0.473234050
0.556383680 0.581394700 0.510803670
0.586806360 0.776620190 0.471095330
0.276976950 0.487885480 0.298283190
0.177393750 0.533970580 0.259724910
0.366799770 0.535993870 0.373266160
0.447495050 0.466700880 0.346502760
0.382606990 0.419316340 0.498296950
0.607597800 0.579774870 0.435875190
0.637279370 0.728978320 0.425855590
0.628568870 0.424061440 0.421436550
0.561961810 0.323231620 0.350975190
0.557597090 0.367841040 0.547091010
0.290345160 0.519446630 0.199741870
0.314286860 0.511854600 0.372659770
0.202112440 0.560801620 0.166360400
0.142113060 0.594445470 0.288051710
0.590221170 0.589148170 0.336768870
0.624909600 0.502558250 0.448590030
0.630943430 0.717403260 0.316137570
0.683470350 0.777179310 0.438933000
0.398473940 0.468150980 0.408663130
0.354223490 0.457173490 0.586277880
0.452038640 0.557746370 0.324382260
0.581607130 0.371868150 0.437804510
0.593842920 0.386759420 0.632329420
0.596287140 0.260017230 0.312067380
0.212621260 0.496710750 0.399276130
0.232478430 0.575846700 0.364400320
0.265230710 0.541431150 0.169656340
0.270866290 0.371501890 0.358113580
0.307858270 0.375597340 0.265689760
0.249455550 0.377941690 0.247545950
0.119564680 0.460527750 0.192032980
0.130494890 0.436887200 0.304170080
0.168161500 0.413798370 0.218570760
0.183145570 0.582982200 0.122451600
0.113648940 0.581098390 0.313721020
0.381444150 0.556347090 0.281714720
0.369200900 0.595602220 0.436145040
0.481535060 0.439253680 0.410856720
0.453054380 0.428860100 0.262249450
0.350189260 0.365900930 0.463851880
0.422981260 0.386015240 0.538796140
0.323123950 0.475121410 0.575506340
0.369939100 0.488681580 0.629324680
0.483098430 0.565597100 0.315622990
0.432407050 0.589975130 0.383902920
0.639775090 0.644597500 0.543270340
0.687181170 0.634270550 0.466900810
0.601636490 0.624090920 0.297873630
0.564769420 0.594454320 0.585484280
0.547558000 0.530345970 0.495755850
0.535006940 0.615813480 0.484966580
0.585572500 0.827484450 0.441645160
0.588410570 0.783172510 0.544076700
0.554337440 0.753148620 0.455781960
0.636935240 0.753974410 0.275836290
0.682388410 0.807745170 0.488700420
0.638392930 0.417419670 0.322476300
0.667296520 0.400787660 0.475577150
0.519893740 0.290065590 0.383308080
0.553549860 0.365872990 0.270605110
0.520838050 0.417836040 0.557916070
0.539611460 0.298295890 0.556737270
0.598327490 0.434648990 0.647502930
0.620208360 0.358461070 0.646487810
0.621035940 0.270876400 0.267601790
0.605955770 0.221284400 0.352025670
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)
0.22366881 0.52521805 0.34017315
0.27616422 0.39453331 0.29246804
0.14611400 0.45412376 0.24182895
0.65020699 0.64278100 0.47323405
0.55638368 0.58139470 0.51080367
0.58680636 0.77662019 0.47109533
0.27697695 0.48788548 0.29828319
0.17739375 0.53397058 0.25972491
0.36679977 0.53599387 0.37326616
0.44749505 0.46670088 0.34650276
0.38260699 0.41931634 0.49829695
0.60759780 0.57977487 0.43587519
0.63727937 0.72897832 0.42585559
0.62856887 0.42406144 0.42143655
0.56196181 0.32323162 0.35097519
0.55759709 0.36784104 0.54709101
0.29034516 0.51944663 0.19974187
0.31428686 0.51185460 0.37265977
0.20211244 0.56080162 0.16636040
0.14211306 0.59444547 0.28805171
0.59022117 0.58914817 0.33676887
0.62490960 0.50255825 0.44859003
0.63094343 0.71740326 0.31613757
0.68347035 0.77717931 0.43893300
0.39847394 0.46815098 0.40866313
0.35422349 0.45717349 0.58627788
0.45203864 0.55774637 0.32438226
0.58160713 0.37186815 0.43780451
0.59384292 0.38675942 0.63232942
0.59628714 0.26001723 0.31206738
0.21262126 0.49671075 0.39927613
0.23247843 0.57584670 0.36440032
0.26523071 0.54143115 0.16965634
0.27086629 0.37150189 0.35811358
0.30785827 0.37559734 0.26568976
0.24945555 0.37794169 0.24754595
0.11956468 0.46052775 0.19203298
0.13049489 0.43688720 0.30417008
0.16816150 0.41379837 0.21857076
0.18314557 0.58298220 0.12245160
0.11364894 0.58109839 0.31372102
0.38144415 0.55634709 0.28171472
0.36920090 0.59560222 0.43614504
0.48153506 0.43925368 0.41085672
0.45305438 0.42886010 0.26224945
0.35018926 0.36590093 0.46385188
0.42298126 0.38601524 0.53879614
0.32312395 0.47512141 0.57550634
0.36993910 0.48868158 0.62932468
0.48309843 0.56559710 0.31562299
0.43240705 0.58997513 0.38390292
0.63977509 0.64459750 0.54327034
0.68718117 0.63427055 0.46690081
0.60163649 0.62409092 0.29787363
0.56476942 0.59445432 0.58548428
0.54755800 0.53034597 0.49575585
0.53500694 0.61581348 0.48496658
0.58557250 0.82748445 0.44164516
0.58841057 0.78317251 0.54407670
0.55433744 0.75314862 0.45578196
0.63693524 0.75397441 0.27583629
0.68238841 0.80774517 0.48870042
0.63839293 0.41741967 0.32247630
0.66729652 0.40078766 0.47557715
0.51989374 0.29006559 0.38330808
0.55354986 0.36587299 0.27060511
0.52083805 0.41783604 0.55791607
0.53961146 0.29829589 0.55673727
0.59832749 0.43464899 0.64750293
0.62020836 0.35846107 0.64648781
0.62103594 0.27087640 0.26760179
0.60595577 0.22128440 0.35202567
position of ions in cartesian coordinates (Angst):
6.71006430 10.50436100 5.10259725
8.28492660 7.89066620 4.38702060
4.38342000 9.08247520 3.62743425
19.50620970 12.85562000 7.09851075
16.69151040 11.62789400 7.66205505
17.60419080 15.53240380 7.06642995
8.30930850 9.75770960 4.47424785
5.32181250 10.67941160 3.89587365
11.00399310 10.71987740 5.59899240
13.42485150 9.33401760 5.19754140
11.47820970 8.38632680 7.47445425
18.22793400 11.59549740 6.53812785
19.11838110 14.57956640 6.38783385
18.85706610 8.48122880 6.32154825
16.85885430 6.46463240 5.26462785
16.72791270 7.35682080 8.20636515
8.71035480 10.38893260 2.99612805
9.42860580 10.23709200 5.58989655
6.06337320 11.21603240 2.49540600
4.26339180 11.88890940 4.32077565
17.70663510 11.78296340 5.05153305
18.74728800 10.05116500 6.72885045
18.92830290 14.34806520 4.74206355
20.50411050 15.54358620 6.58399500
11.95421820 9.36301960 6.12994695
10.62670470 9.14346980 8.79416820
13.56115920 11.15492740 4.86573390
17.44821390 7.43736300 6.56706765
17.81528760 7.73518840 9.48494130
17.88861420 5.20034460 4.68101070
6.37863780 9.93421500 5.98914195
6.97435290 11.51693400 5.46600480
7.95692130 10.82862300 2.54484510
8.12598870 7.43003780 5.37170370
9.23574810 7.51194680 3.98534640
7.48366650 7.55883380 3.71318925
3.58694040 9.21055500 2.88049470
3.91484670 8.73774400 4.56255120
5.04484500 8.27596740 3.27856140
5.49436710 11.65964400 1.83677400
3.40946820 11.62196780 4.70581530
11.44332450 11.12694180 4.22572080
11.07602700 11.91204440 6.54217560
14.44605180 8.78507360 6.16285080
13.59163140 8.57720200 3.93374175
10.50567780 7.31801860 6.95777820
12.68943780 7.72030480 8.08194210
9.69371850 9.50242820 8.63259510
11.09817300 9.77363160 9.43987020
14.49295290 11.31194200 4.73434485
12.97221150 11.79950260 5.75854380
19.19325270 12.89195000 8.14905510
20.61543510 12.68541100 7.00351215
18.04909470 12.48181840 4.46810445
16.94308260 11.88908640 8.78226420
16.42674000 10.60691940 7.43633775
16.05020820 12.31626960 7.27449870
17.56717500 16.54968900 6.62467740
17.65231710 15.66345020 8.16115050
16.63012320 15.06297240 6.83672940
19.10805720 15.07948820 4.13754435
20.47165230 16.15490340 7.33050630
19.15178790 8.34839340 4.83714450
20.01889560 8.01575320 7.13365725
15.59681220 5.80131180 5.74962120
16.60649580 7.31745980 4.05907665
15.62514150 8.35672080 8.36874105
16.18834380 5.96591780 8.35105905
17.94982470 8.69297980 9.71254395
18.60625080 7.16922140 9.69731715
18.63107820 5.41752800 4.01402685
18.17867310 4.42568800 5.28038505
--------------------------------------------------------------------------------------------------------
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 563057. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8025. 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 2419
Maximum index for augmentation-charges 1417 (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) : 0.1445888E+04 (-0.4421213E+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 = 15209.15800477
-Hartree energ DENC = -20730.22047921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89228849
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02360713
eigenvalues EBANDS = -1102.81520038
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1445.88817298 eV
energy without entropy = 1445.86456585 energy(sigma->0) = 1445.88030393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1218178E+04 (-0.1144611E+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 = 15209.15800477
-Hartree energ DENC = -20730.22047921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89228849
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05310885
eigenvalues EBANDS = -2321.02254813
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.71032695 eV
energy without entropy = 227.65721810 energy(sigma->0) = 227.69262400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5892820E+03 (-0.5859046E+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 = 15209.15800477
-Hartree energ DENC = -20730.22047921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89228849
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02978018
eigenvalues EBANDS = -2910.28117107
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.57162467 eV
energy without entropy = -361.60140485 energy(sigma->0) = -361.58155140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.6866131E+02 (-0.6844208E+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 = 15209.15800477
-Hartree energ DENC = -20730.22047921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89228849
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01181039
eigenvalues EBANDS = -2978.92451453
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.23293792 eV
energy without entropy = -430.24474830 energy(sigma->0) = -430.23687471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1579766E+01 (-0.1577100E+01)
number of electron 183.9999882 magnetization
augmentation part 8.2879019 magnetization
Broyden mixing:
rms(total) = 0.42577E+01 rms(broyden)= 0.42552E+01
rms(prec ) = 0.44180E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15209.15800477
-Hartree energ DENC = -20730.22047921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.89228849
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01181536
eigenvalues EBANDS = -2980.50428515
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.81270356 eV
energy without entropy = -431.82451892 energy(sigma->0) = -431.81664202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4571999E+02 (-0.1505519E+02)
number of electron 183.9999909 magnetization
augmentation part 6.3647730 magnetization
Broyden mixing:
rms(total) = 0.20830E+01 rms(broyden)= 0.20822E+01
rms(prec ) = 0.21202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1385
1.1385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15209.15800477
-Hartree energ DENC = -21157.41744700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.09595873
PAW double counting = 10083.00953001 -9937.48618770
entropy T*S EENTRO = 0.01504462
eigenvalues EBANDS = -2527.70932422
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.09271520 eV
energy without entropy = -386.10775983 energy(sigma->0) = -386.09773008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3378300E+01 (-0.1191565E+01)
number of electron 183.9999913 magnetization
augmentation part 6.0885211 magnetization
Broyden mixing:
rms(total) = 0.10364E+01 rms(broyden)= 0.10362E+01
rms(prec ) = 0.10613E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2810
1.2810 1.2810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15209.15800477
-Hartree energ DENC = -21294.16650973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.94115575
PAW double counting = 14888.33159486 -14743.48488156
entropy T*S EENTRO = 0.02665907
eigenvalues EBANDS = -2394.76214387
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71441511 eV
energy without entropy = -382.74107418 energy(sigma->0) = -382.72330147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1433854E+01 (-0.1801917E+00)
number of electron 183.9999913 magnetization
augmentation part 6.1735242 magnetization
Broyden mixing:
rms(total) = 0.41898E+00 rms(broyden)= 0.41895E+00
rms(prec ) = 0.43748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4917
2.3082 1.0835 1.0835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15209.15800477
-Hartree energ DENC = -21369.14664132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.95989822
PAW double counting = 17103.94309553 -16959.31910993
entropy T*S EENTRO = 0.02648316
eigenvalues EBANDS = -2322.14399672
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.28056070 eV
energy without entropy = -381.30704386 energy(sigma->0) = -381.28938842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5549746E+00 (-0.5985942E-01)
number of electron 183.9999913 magnetization
augmentation part 6.1432510 magnetization
Broyden mixing:
rms(total) = 0.86889E-01 rms(broyden)= 0.86832E-01
rms(prec ) = 0.10718E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4257
2.2993 1.0422 1.0422 1.3190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15209.15800477
-Hartree energ DENC = -21455.11640109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.19157003
PAW double counting = 18769.94601124 -18625.61942217
entropy T*S EENTRO = 0.01825334
eigenvalues EBANDS = -2239.54530782
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.72558611 eV
energy without entropy = -380.74383944 energy(sigma->0) = -380.73167055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.5401922E-01 (-0.9557694E-02)
number of electron 183.9999914 magnetization
augmentation part 6.1350856 magnetization
Broyden mixing:
rms(total) = 0.66917E-01 rms(broyden)= 0.66886E-01
rms(prec ) = 0.83061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3760
2.2254 0.9016 1.1118 1.1118 1.5294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15209.15800477
-Hartree energ DENC = -21477.56059745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.68912268
PAW double counting = 18803.51982409 -18659.13481822
entropy T*S EENTRO = 0.02422543
eigenvalues EBANDS = -2217.60903377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.67156688 eV
energy without entropy = -380.69579232 energy(sigma->0) = -380.67964203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.2466778E-01 (-0.8065596E-02)
number of electron 183.9999913 magnetization
augmentation part 6.1357907 magnetization
Broyden mixing:
rms(total) = 0.71914E-01 rms(broyden)= 0.71791E-01
rms(prec ) = 0.85903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
2.0518 2.0518 1.0875 1.0875 0.6756 0.6756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15209.15800477
-Hartree energ DENC = -21493.52550089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.92160611
PAW double counting = 18788.82316988 -18644.37208814
entropy T*S EENTRO = 0.02492075
eigenvalues EBANDS = -2201.91871718
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.64689911 eV
energy without entropy = -380.67181985 energy(sigma->0) = -380.65520602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1387611E-01 (-0.1034926E-01)
number of electron 183.9999914 magnetization
augmentation part 6.1371879 magnetization
Broyden mixing:
rms(total) = 0.34347E-01 rms(broyden)= 0.34114E-01
rms(prec ) = 0.48617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3535
2.4928 2.4928 1.0545 1.0545 1.0040 1.0040 0.3716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15209.15800477
-Hartree energ DENC = -21503.24595065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.09289253
PAW double counting = 18789.72503974 -18645.25141605
entropy T*S EENTRO = 0.02591673
eigenvalues EBANDS = -2192.37921567
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.63302300 eV
energy without entropy = -380.65893973 energy(sigma->0) = -380.64166191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.1286864E-01 (-0.1721807E-02)
number of electron 183.9999914 magnetization
augmentation part 6.1328550 magnetization
Broyden mixing:
rms(total) = 0.16855E-01 rms(broyden)= 0.16850E-01
rms(prec ) = 0.28278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3781
2.9599 2.5441 1.1401 1.1401 1.0016 0.9284 0.9284 0.3826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15209.15800477
-Hartree energ DENC = -21524.39915031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44852224
PAW double counting = 18792.82764394 -18648.31573695
entropy T*S EENTRO = 0.02507880
eigenvalues EBANDS = -2171.60622244
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.62015436 eV
energy without entropy = -380.64523316 energy(sigma->0) = -380.62851396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4438091E-02 (-0.1693533E-02)
number of electron 183.9999913 magnetization
augmentation part 6.1299960 magnetization
Broyden mixing:
rms(total) = 0.31739E-01 rms(broyden)= 0.31678E-01
rms(prec ) = 0.37658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3870
3.4006 2.4848 1.2122 1.2122 1.0326 1.0326 0.9700 0.7341 0.4041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15209.15800477
-Hartree energ DENC = -21537.14399939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59372747
PAW double counting = 18772.70326127 -18628.17470274
entropy T*S EENTRO = 0.02411979
eigenvalues EBANDS = -2159.02670922
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.62459245 eV
energy without entropy = -380.64871224 energy(sigma->0) = -380.63263238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8520016E-02 (-0.1758576E-02)
number of electron 183.9999914 magnetization
augmentation part 6.1310435 magnetization
Broyden mixing:
rms(total) = 0.15421E-01 rms(broyden)= 0.15292E-01
rms(prec ) = 0.19660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5508
4.2545 2.5275 2.3705 0.9921 0.9921 1.1336 1.1336 0.9812 0.7179 0.4055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15209.15800477
-Hartree energ DENC = -21547.03019687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.67017375
PAW double counting = 18757.01469452 -18612.47706086
entropy T*S EENTRO = 0.02570538
eigenvalues EBANDS = -2149.23613875
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.63311247 eV
energy without entropy = -380.65881784 energy(sigma->0) = -380.64168092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1442553E-01 (-0.5261901E-03)
number of electron 183.9999914 magnetization
augmentation part 6.1296088 magnetization
Broyden mixing:
rms(total) = 0.65323E-02 rms(broyden)= 0.65275E-02
rms(prec ) = 0.84861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6035
5.2932 2.6479 2.4220 1.0086 1.0086 1.1210 1.1210 1.0203 0.7958 0.7958
0.4049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15209.15800477
-Hartree energ DENC = -21557.97840091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73908317
PAW double counting = 18745.81911794 -18601.28234093
entropy T*S EENTRO = 0.02495490
eigenvalues EBANDS = -2138.36966253
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.64753799 eV
energy without entropy = -380.67249290 energy(sigma->0) = -380.65585629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6368079E-02 (-0.1608001E-03)
number of electron 183.9999914 magnetization
augmentation part 6.1302465 magnetization
Broyden mixing:
rms(total) = 0.81561E-02 rms(broyden)= 0.81532E-02
rms(prec ) = 0.93680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5641
5.5103 2.6928 2.4495 1.1034 1.1034 1.1134 1.1134 1.0380 0.7773 0.7773
0.6852 0.4055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15209.15800477
-Hartree energ DENC = -21560.93006550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.74798873
PAW double counting = 18743.16180195 -18598.62251253
entropy T*S EENTRO = 0.02514548
eigenvalues EBANDS = -2135.43597457
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.65390607 eV
energy without entropy = -380.67905155 energy(sigma->0) = -380.66228790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5528723E-02 (-0.4038551E-04)
number of electron 183.9999914 magnetization
augmentation part 6.1298080 magnetization
Broyden mixing:
rms(total) = 0.36523E-02 rms(broyden)= 0.36414E-02
rms(prec ) = 0.47207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6625
6.2714 2.9002 2.4167 1.3777 1.3103 1.3103 1.0622 1.0622 0.9419 0.9419
0.8060 0.8060 0.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15209.15800477
-Hartree energ DENC = -21561.93701224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.74639384
PAW double counting = 18748.80326079 -18604.26449715
entropy T*S EENTRO = 0.02485593
eigenvalues EBANDS = -2134.43214633
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.65943480 eV
energy without entropy = -380.68429073 energy(sigma->0) = -380.66772011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8669772E-02 (-0.6084778E-04)
number of electron 183.9999914 magnetization
augmentation part 6.1297923 magnetization
Broyden mixing:
rms(total) = 0.22361E-02 rms(broyden)= 0.22333E-02
rms(prec ) = 0.28475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6863
6.7184 3.0137 2.2500 2.2500 1.1844 1.1844 1.1405 1.1405 0.8762 0.8762
0.9935 0.7877 0.7877 0.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15209.15800477
-Hartree energ DENC = -21563.34519824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73482425
PAW double counting = 18756.46635626 -18611.92564742
entropy T*S EENTRO = 0.02482719
eigenvalues EBANDS = -2133.02297697
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.66810457 eV
energy without entropy = -380.69293175 energy(sigma->0) = -380.67638030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3362174E-02 (-0.2018658E-04)
number of electron 183.9999914 magnetization
augmentation part 6.1298411 magnetization
Broyden mixing:
rms(total) = 0.31174E-02 rms(broyden)= 0.31140E-02
rms(prec ) = 0.35327E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7086
7.0110 3.3745 2.3751 2.3751 1.2412 1.2412 1.1427 1.1427 0.9564 0.9564
0.9518 0.8665 0.8665 0.7226 0.4054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15209.15800477
-Hartree energ DENC = -21563.72068938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72828806
PAW double counting = 18756.79721404 -18612.25544934
entropy T*S EENTRO = 0.02472766
eigenvalues EBANDS = -2132.64526814
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.67146674 eV
energy without entropy = -380.69619440 energy(sigma->0) = -380.67970929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.2410170E-02 (-0.1469825E-04)
number of electron 183.9999914 magnetization
augmentation part 6.1297529 magnetization
Broyden mixing:
rms(total) = 0.10659E-02 rms(broyden)= 0.10604E-02
rms(prec ) = 0.13380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7764
7.5720 4.1957 2.4753 2.4753 1.3038 1.3038 1.1774 1.1774 0.8950 0.8950
0.9543 0.9543 0.9831 0.8668 0.7874 0.4054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15209.15800477
-Hartree energ DENC = -21563.95743859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72421061
PAW double counting = 18757.43010161 -18612.88893089
entropy T*S EENTRO = 0.02483828
eigenvalues EBANDS = -2132.40636829
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.67387691 eV
energy without entropy = -380.69871519 energy(sigma->0) = -380.68215634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1363375E-02 (-0.6743215E-05)
number of electron 183.9999914 magnetization
augmentation part 6.1295557 magnetization
Broyden mixing:
rms(total) = 0.16036E-02 rms(broyden)= 0.16029E-02
rms(prec ) = 0.17852E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7836
7.8780 4.3960 2.5169 2.5169 1.4412 1.4412 0.4054 0.9914 0.9914 1.1463
1.1463 1.1230 0.9282 0.9282 0.8692 0.8692 0.7324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15209.15800477
-Hartree energ DENC = -21564.17932048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72348008
PAW double counting = 18758.15284652 -18613.61214672
entropy T*S EENTRO = 0.02477497
eigenvalues EBANDS = -2132.18458503
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.67524029 eV
energy without entropy = -380.70001526 energy(sigma->0) = -380.68349861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.6244471E-03 (-0.3054988E-05)
number of electron 183.9999914 magnetization
augmentation part 6.1296284 magnetization
Broyden mixing:
rms(total) = 0.44353E-03 rms(broyden)= 0.43673E-03
rms(prec ) = 0.57216E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8251
8.1613 4.7325 2.6262 2.6262 2.0617 1.2391 1.2391 0.4054 1.1963 1.1963
1.0393 1.0393 0.9167 0.9167 0.9048 0.9048 0.9097 0.7358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15209.15800477
-Hartree energ DENC = -21564.22895602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72229713
PAW double counting = 18756.67010784 -18612.12918408
entropy T*S EENTRO = 0.02484627
eigenvalues EBANDS = -2132.13468622
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.67586473 eV
energy without entropy = -380.70071100 energy(sigma->0) = -380.68414682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.4540320E-03 (-0.2386803E-05)
number of electron 183.9999914 magnetization
augmentation part 6.1297602 magnetization
Broyden mixing:
rms(total) = 0.74893E-03 rms(broyden)= 0.74796E-03
rms(prec ) = 0.82035E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7944
8.2914 4.8947 2.6195 2.6195 1.7044 1.3327 1.3327 1.4105 1.2551 0.9969
0.9969 0.4054 1.0207 1.0207 0.8824 0.8824 0.8713 0.7782 0.7782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15209.15800477
-Hartree energ DENC = -21564.25100983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72142226
PAW double counting = 18755.42741585 -18610.88630892
entropy T*S EENTRO = 0.02486337
eigenvalues EBANDS = -2132.11241187
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.67631877 eV
energy without entropy = -380.70118214 energy(sigma->0) = -380.68460656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9158499E-04 (-0.2085854E-06)
number of electron 183.9999914 magnetization
augmentation part 6.1297510 magnetization
Broyden mixing:
rms(total) = 0.73678E-03 rms(broyden)= 0.73667E-03
rms(prec ) = 0.81440E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8388
8.4724 5.1694 2.9773 2.6704 1.9585 1.5702 1.5702 1.1287 1.1287 1.3577
0.4054 0.9141 0.9141 1.0518 1.0518 0.9861 0.9861 0.8643 0.8643 0.7346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15209.15800477
-Hartree energ DENC = -21564.26368058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72160857
PAW double counting = 18755.98190067 -18611.44086314
entropy T*S EENTRO = 0.02486945
eigenvalues EBANDS = -2132.09995569
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.67641035 eV
energy without entropy = -380.70127980 energy(sigma->0) = -380.68470017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1503191E-03 (-0.5543458E-06)
number of electron 183.9999914 magnetization
augmentation part 6.1296992 magnetization
Broyden mixing:
rms(total) = 0.37298E-03 rms(broyden)= 0.37260E-03
rms(prec ) = 0.41912E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8403
8.5068 5.6697 3.1279 2.5330 2.2244 1.6344 1.6344 1.1460 1.1460 0.4054
1.2677 1.0516 1.0516 1.0546 1.0546 0.9130 0.9130 0.8756 0.8756 0.7462
0.8143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15209.15800477
-Hartree energ DENC = -21564.28742169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72186889
PAW double counting = 18756.12643822 -18611.58553255
entropy T*S EENTRO = 0.02485449
eigenvalues EBANDS = -2132.07647839
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.67656067 eV
energy without entropy = -380.70141516 energy(sigma->0) = -380.68484550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3890009E-04 (-0.2842118E-06)
number of electron 183.9999914 magnetization
augmentation part 6.1296631 magnetization
Broyden mixing:
rms(total) = 0.16987E-03 rms(broyden)= 0.16844E-03
rms(prec ) = 0.19231E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8485
8.5360 5.9508 3.3686 2.5124 2.2797 1.6444 1.6444 1.1189 1.1189 1.4430
1.4430 0.4054 0.9240 0.9240 0.9920 0.9920 0.9962 0.9962 0.7406 0.9141
0.8609 0.8609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15209.15800477
-Hartree energ DENC = -21564.29481789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72197329
PAW double counting = 18756.19505504 -18611.65423912
entropy T*S EENTRO = 0.02483866
eigenvalues EBANDS = -2132.06911992
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.67659957 eV
energy without entropy = -380.70143823 energy(sigma->0) = -380.68487912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.3634540E-04 (-0.1348035E-06)
number of electron 183.9999914 magnetization
augmentation part 6.1296504 magnetization
Broyden mixing:
rms(total) = 0.15067E-03 rms(broyden)= 0.15025E-03
rms(prec ) = 0.16771E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8567
8.6148 6.2668 3.7054 2.5584 2.4346 1.6285 1.6285 1.1832 1.1832 1.3555
1.3555 0.4054 1.2151 1.0302 1.0302 0.9066 0.9066 0.9928 0.9928 0.9158
0.7403 0.8269 0.8269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15209.15800477
-Hartree energ DENC = -21564.30668287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72214213
PAW double counting = 18756.09570046 -18611.55487872
entropy T*S EENTRO = 0.02483257
eigenvalues EBANDS = -2132.05745986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.67663591 eV
energy without entropy = -380.70146848 energy(sigma->0) = -380.68491344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1796641E-04 (-0.8314827E-07)
number of electron 183.9999914 magnetization
augmentation part 6.1296581 magnetization
Broyden mixing:
rms(total) = 0.10018E-03 rms(broyden)= 0.10015E-03
rms(prec ) = 0.11151E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8408
8.6576 6.2958 3.7916 2.5277 2.5277 1.6635 1.6635 1.4227 1.4227 1.1636
1.1636 0.4054 1.2271 1.0791 1.0791 0.9067 0.9067 1.0495 1.0495 0.8759
0.8759 0.8892 0.7410 0.7934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15209.15800477
-Hartree energ DENC = -21564.30920172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72201462
PAW double counting = 18756.02134152 -18611.48046975
entropy T*S EENTRO = 0.02483546
eigenvalues EBANDS = -2132.05488436
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.67665388 eV
energy without entropy = -380.70148934 energy(sigma->0) = -380.68493237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.8949160E-05 (-0.3458935E-07)
number of electron 183.9999914 magnetization
augmentation part 6.1296581 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15209.15800477
-Hartree energ DENC = -21564.30937213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.72192726
PAW double counting = 18756.04087873 -18611.49997676
entropy T*S EENTRO = 0.02483550
eigenvalues EBANDS = -2132.05466581
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.67666283 eV
energy without entropy = -380.70149833 energy(sigma->0) = -380.68494133
--------------------------------------------------------------------------------------------------------
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 -57.4867 2 -57.4137 3 -57.9316 4 -57.8298 5 -57.4231
6 -58.1086 7 -92.9984 8 -93.4288 9 -93.1211 10 -93.1620
11 -92.8815 12 -93.1586 13 -93.7723 14 -93.1605 15 -92.6703
16 -92.9139 17 -79.3453 18 -79.6244 19 -80.4131 20 -80.2084
21 -79.9945 22 -79.8811 23 -80.5188 24 -80.1786 25 -72.1008
26 -72.3007 27 -72.3297 28 -71.9173 29 -72.4245 30 -71.9914
31 -41.6450 32 -41.5264 33 -43.3749 34 -41.2064 35 -41.1820
36 -41.2934 37 -41.7474 38 -41.7780 39 -41.7131 40 -44.6587
41 -44.6007 42 -39.5976 43 -40.0652 44 -39.7399 45 -40.3274
46 -39.4019 47 -39.7532 48 -42.9883 49 -42.9591 50 -43.6979
51 -41.9794 52 -41.9546 53 -41.6193 54 -44.1187 55 -40.9002
56 -41.5465 57 -42.0036 58 -41.7594 59 -41.7991 60 -41.7280
61 -44.9032 62 -44.6687 63 -39.7218 64 -39.7541 65 -39.6592
66 -39.6588 67 -39.7605 68 -39.8678 69 -43.3874 70 -43.3654
71 -42.7050 72 -42.7292
E-fermi : -4.9388 XC(G=0): -1.0266 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0424 2.00000
2 -24.9678 2.00000
3 -24.6649 2.00000
4 -24.4078 2.00000
5 -24.4076 2.00000
6 -24.0284 2.00000
7 -23.9001 2.00000
8 -23.5038 2.00000
9 -20.7169 2.00000
10 -20.5717 2.00000
11 -20.2436 2.00000
12 -20.1570 2.00000
13 -19.4964 2.00000
14 -19.4330 2.00000
15 -17.2434 2.00000
16 -17.2052 2.00000
17 -16.8076 2.00000
18 -16.6787 2.00000
19 -16.3453 2.00000
20 -16.2616 2.00000
21 -13.8132 2.00000
22 -13.5586 2.00000
23 -13.4584 2.00000
24 -13.2639 2.00000
25 -12.9447 2.00000
26 -12.7805 2.00000
27 -12.6793 2.00000
28 -12.4594 2.00000
29 -12.3632 2.00000
30 -12.1505 2.00000
31 -11.8841 2.00000
32 -11.7758 2.00000
33 -11.5539 2.00000
34 -11.3939 2.00000
35 -11.2407 2.00000
36 -11.1114 2.00000
37 -10.5149 2.00000
38 -10.3621 2.00000
39 -10.2194 2.00000
40 -10.1305 2.00000
41 -10.0598 2.00000
42 -9.9102 2.00000
43 -9.8154 2.00000
44 -9.7773 2.00000
45 -9.7610 2.00000
46 -9.5788 2.00000
47 -9.5687 2.00000
48 -9.4511 2.00000
49 -9.3902 2.00000
50 -9.3540 2.00000
51 -9.1886 2.00000
52 -9.1693 2.00000
53 -9.1305 2.00000
54 -9.0320 2.00000
55 -9.0080 2.00000
56 -8.9496 2.00000
57 -8.8318 2.00000
58 -8.7747 2.00000
59 -8.6334 2.00000
60 -8.6082 2.00000
61 -8.4356 2.00000
62 -8.2743 2.00000
63 -8.1809 2.00000
64 -8.1527 2.00000
65 -8.1144 2.00000
66 -8.0724 2.00000
67 -7.9485 2.00000
68 -7.8839 2.00000
69 -7.8248 2.00000
70 -7.7696 2.00000
71 -7.6124 2.00000
72 -7.5694 2.00000
73 -7.4394 2.00000
74 -7.3513 2.00000
75 -7.2116 2.00000
76 -7.1760 2.00000
77 -7.1348 2.00000
78 -7.0022 2.00000
79 -6.9513 2.00000
80 -6.8569 2.00000
81 -6.7185 2.00000
82 -6.7060 2.00000
83 -6.5420 2.00000
84 -6.5236 2.00000
85 -6.0404 2.00000
86 -5.9225 2.00000
87 -5.8759 2.00000
88 -5.7136 2.00000
89 -5.5502 2.00014
90 -5.5073 2.00044
91 -5.1421 2.05345
92 -5.0868 1.94597
93 -0.8959 -0.00000
94 -0.7640 -0.00000
95 -0.6463 -0.00000
96 -0.3949 -0.00000
97 -0.2916 -0.00000
98 -0.1406 -0.00000
99 -0.1062 -0.00000
100 -0.0398 -0.00000
101 0.0651 -0.00000
102 0.1437 -0.00000
103 0.2209 -0.00000
104 0.2487 -0.00000
105 0.3475 -0.00000
106 0.3648 -0.00000
107 0.4430 0.00000
108 0.4752 0.00000
109 0.5028 0.00000
110 0.5338 0.00000
111 0.5677 0.00000
112 0.6452 0.00000
113 0.6921 0.00000
114 0.7130 0.00000
115 0.7403 0.00000
116 0.7828 0.00000
117 0.7971 0.00000
118 0.8145 0.00000
119 0.8307 0.00000
120 0.8621 0.00000
121 0.8768 0.00000
122 0.9129 0.00000
123 0.9664 0.00000
124 1.0038 0.00000
125 1.0311 0.00000
126 1.0386 0.00000
127 1.0684 0.00000
128 1.0978 0.00000
129 1.1186 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
10.174 13.529 0.001 0.003 -0.001 -0.004 -0.010 0.003
13.529 17.990 0.002 0.004 -0.001 -0.005 -0.013 0.004
0.001 0.002 -4.311 0.001 -0.003 8.435 -0.003 0.005
0.003 0.004 0.001 -4.309 0.001 -0.003 8.431 -0.001
-0.001 -0.001 -0.003 0.001 -4.304 0.005 -0.001 8.423
-0.004 -0.005 8.435 -0.003 0.005 -18.640 0.005 -0.010
-0.010 -0.013 -0.003 8.431 -0.001 0.005 -18.632 0.003
0.003 0.004 0.005 -0.001 8.423 -0.010 0.003 -18.616
total augmentation occupancy for first ion, spin component: 1
7.316 -3.110 0.089 0.187 -0.023 0.013 0.029 -0.004
-3.110 1.349 -0.068 -0.151 0.026 -0.007 -0.017 0.002
0.089 -0.068 1.587 -0.003 -0.009 0.137 -0.003 0.005
0.187 -0.151 -0.003 1.592 0.010 -0.003 0.133 -0.001
-0.023 0.026 -0.009 0.010 1.623 0.005 -0.001 0.126
0.013 -0.007 0.137 -0.003 0.005 0.012 -0.000 0.001
0.029 -0.017 -0.003 0.133 -0.001 -0.000 0.011 -0.000
-0.004 0.002 0.005 -0.001 0.126 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4579.07408 4652.33319 5977.73835 573.87754 -541.13116 1144.98084
Hartree 6548.52323 6786.31873 8229.47604 541.44936 -456.52807 1114.25510
E(xc) -722.74372 -723.48125 -723.48809 0.08371 -0.32363 -0.29446
Local -13105.83069-13429.57634-16183.36673 -1119.97607 973.84170 -2262.46694
n-local -67.47409 -62.57006 -60.29002 -2.59798 1.55617 -0.43471
augment 10.88991 10.52164 9.58080 0.04347 1.46379 -0.06033
Kinetic 2739.99504 2739.77336 2722.18741 8.34379 17.21663 9.07056
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8034964 -13.9179796 -15.3994946 1.2238262 -3.9045785 5.0500528
in kB -0.8551170 -2.4776746 -2.7414135 0.2178652 -0.6950919 0.8990089
external PRESSURE = -2.0247350 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
-----------------------------------------------------------------------------------------------
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-.269E+02 -.585E+02 -.573E+02 0.281E+02 0.670E+02 0.595E+02 -.963E+00 -.750E+01 -.183E+01 -.260E-05 -.403E-04 -.403E-04
-.790E+02 0.590E+02 -.468E+02 0.858E+02 -.639E+02 0.487E+02 -.608E+01 0.445E+01 -.171E+01 -.212E-04 0.896E-05 -.647E-04
-.712E+02 0.125E+02 0.653E+02 0.761E+02 -.110E+02 -.699E+02 -.507E+01 -.146E+01 0.470E+01 -.155E-03 0.228E-04 0.159E-03
-.361E+02 0.846E+02 -.308E+02 0.379E+02 -.899E+02 0.349E+02 -.194E+01 0.542E+01 -.408E+01 -.789E-04 0.221E-03 -.829E-04
-----------------------------------------------------------------------------------------------
0.340E+02 -.498E+02 -.402E+02 0.178E-12 0.142E-13 -.199E-12 -.340E+02 0.498E+02 0.402E+02 0.118E-02 -.534E-02 0.168E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.71006 10.50436 5.10260 -0.069696 0.037864 0.100300
8.28493 7.89067 4.38702 0.006870 0.117274 0.013038
4.38342 9.08248 3.62743 -0.044251 0.010244 -0.004821
19.50621 12.85562 7.09851 -0.239966 0.552167 -0.494868
16.69151 11.62789 7.66206 3.656653 -0.523997 2.112414
17.60419 15.53240 7.06643 0.213829 -0.086174 -0.051136
8.30931 9.75771 4.47425 0.025163 0.026836 0.055352
5.32181 10.67941 3.89587 -0.013579 -0.083192 0.050591
11.00399 10.71988 5.59899 -1.041417 0.035908 -0.427499
13.42485 9.33402 5.19754 0.387521 1.816016 1.205779
11.47821 8.38633 7.47445 -0.616240 -1.055927 0.480152
18.22793 11.59550 6.53813 0.285363 -0.190838 2.244233
19.11838 14.57957 6.38783 0.507577 0.356602 0.257380
18.85707 8.48123 6.32155 0.021297 -0.960332 -0.537807
16.85885 6.46463 5.26463 -0.151787 -0.506751 -0.541920
16.72791 7.35682 8.20637 -0.038856 -0.080637 -0.604784
8.71035 10.38893 2.99613 -0.121872 -0.006876 0.036585
9.42861 10.23709 5.58990 0.023006 0.050079 0.143525
6.06337 11.21603 2.49541 -0.207169 0.175389 -0.306081
4.26339 11.88891 4.32078 -0.372847 0.018336 0.101367
17.70664 11.78296 5.05153 -0.678301 0.204207 -2.195053
18.74729 10.05116 6.72885 0.151272 0.018172 0.090717
18.92830 14.34807 4.74206 0.073986 -0.276019 0.115930
20.50411 15.54359 6.58399 -0.679451 -0.468047 -0.311290
11.95422 9.36302 6.12995 0.092534 0.243268 -0.547050
10.62670 9.14347 8.79417 0.357983 0.062330 -0.310558
13.56116 11.15493 4.86573 -4.825464 -0.969579 3.107405
17.44821 7.43736 6.56707 0.378031 0.948593 1.174338
17.81529 7.73519 9.48494 -0.927254 -0.532977 -0.557640
17.88861 5.20034 4.68101 0.127391 -0.039419 -0.027662
6.37864 9.93421 5.98914 -0.023648 0.021430 -0.057909
6.97435 11.51693 5.46600 -0.034975 -0.097385 -0.062300
7.95692 10.82862 2.54485 0.068021 -0.037624 0.027231
8.12599 7.43004 5.37170 -0.008136 -0.006952 0.037913
9.23575 7.51195 3.98535 0.025573 0.000257 -0.011944
7.48367 7.55883 3.71319 -0.049847 -0.080099 -0.053907
3.58694 9.21055 2.88049 -0.041459 -0.021799 -0.045205
3.91485 8.73774 4.56255 -0.009723 -0.001902 0.012493
5.04484 8.27597 3.27856 0.023412 0.013715 -0.015291
5.49437 11.65964 1.83677 0.196449 -0.134584 0.197607
3.40947 11.62197 4.70582 0.195858 0.086890 -0.093448
11.44332 11.12694 4.22572 -0.590197 -0.111877 0.270266
11.07603 11.91204 6.54218 0.126964 -0.293357 -0.123428
14.44605 8.78507 6.16285 0.059678 0.058266 -0.293871
13.59163 8.57720 3.93374 -0.320533 0.021975 -0.229407
10.50568 7.31802 6.95778 0.385575 0.411117 0.261250
12.68944 7.72030 8.08194 -0.157326 0.223991 -0.231916
9.69372 9.50243 8.63260 -0.319166 -0.013999 -0.137043
11.09817 9.77363 9.43987 0.197302 -0.059509 -0.008572
14.49295 11.31194 4.73434 3.624818 1.706420 -0.062990
12.97221 11.79950 5.75854 3.062748 -2.142787 -3.117462
19.19325 12.89195 8.14906 0.482376 0.150606 0.434802
20.61544 12.68541 7.00351 -0.921681 -0.063462 0.027999
18.04909 12.48182 4.46810 0.086523 0.136680 0.093101
16.94308 11.88909 8.78226 -0.607131 -0.868568 -1.907278
16.42674 10.60692 7.43634 -0.918337 -0.570600 0.600215
16.05021 12.31627 7.27450 -2.357652 1.974934 -0.983657
17.56717 16.54969 6.62468 0.125732 -0.239657 0.028747
17.65232 15.66345 8.16115 0.025926 -0.050485 -0.048715
16.63012 15.06297 6.83673 0.239508 -0.092705 -0.002401
19.10806 15.07949 4.13754 0.038292 0.210452 -0.055971
20.47165 16.15490 7.33051 0.036263 0.215269 0.170658
19.15179 8.34839 4.83714 -0.015370 0.055822 0.353150
20.01890 8.01575 7.13366 -0.035140 -0.147206 -0.046103
15.59681 5.80131 5.74962 0.171193 0.167342 -0.015241
16.60650 7.31746 4.05908 -0.008634 -0.035835 0.103749
15.62514 8.35672 8.36874 0.084642 -0.067536 -0.067919
16.18834 5.96592 8.35106 0.101554 0.111768 0.053243
17.94982 8.69298 9.71254 0.230944 0.981018 0.359030
18.60625 7.16922 9.69732 0.798049 -0.464775 0.218889
18.63108 5.41753 4.01403 -0.145196 0.017652 0.107675
18.17867 4.42569 5.28039 -0.103570 0.144584 -0.056978
-----------------------------------------------------------------------------------
total drift: -0.008501 -0.002433 0.003962
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -380.6766628303 eV
energy without entropy= -380.7014983334 energy(sigma->0) = -380.68494133
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.499 0.013 2.184
2 0.672 1.507 0.017 2.196
3 0.672 1.505 0.017 2.194
4 0.669 1.472 0.013 2.154
5 0.673 1.518 0.018 2.209
6 0.669 1.485 0.017 2.171
7 0.669 0.965 0.334 1.968
8 0.674 0.968 0.324 1.965
9 0.681 0.964 0.273 1.919
10 0.683 0.947 0.206 1.836
11 0.674 0.966 0.233 1.873
12 0.672 0.988 0.369 2.029
13 0.669 0.923 0.293 1.885
14 0.670 0.953 0.273 1.897
15 0.677 0.980 0.242 1.899
16 0.678 0.968 0.226 1.873
17 1.244 2.947 0.010 4.201
18 1.239 2.970 0.005 4.214
19 1.242 2.949 0.010 4.202
20 1.245 2.943 0.010 4.198
21 1.240 2.990 0.010 4.240
22 1.235 2.989 0.005 4.229
23 1.241 2.956 0.010 4.207
24 1.247 2.931 0.011 4.188
25 0.973 2.212 0.006 3.191
26 0.967 2.223 0.014 3.205
27 0.985 2.121 0.014 3.120
28 0.974 2.180 0.006 3.160
29 0.963 2.263 0.015 3.241
30 0.963 2.230 0.014 3.206
31 0.159 0.002 0.000 0.161
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.163 0.002 0.000 0.165
37 0.162 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 0.152 0.006 0.000 0.158
41 0.154 0.006 0.000 0.160
42 0.149 0.001 0.000 0.150
43 0.149 0.001 0.000 0.149
44 0.150 0.001 0.000 0.151
45 0.151 0.001 0.000 0.152
46 0.148 0.001 0.000 0.148
47 0.149 0.001 0.000 0.150
48 0.163 0.004 0.000 0.167
49 0.161 0.004 0.000 0.165
50 0.180 0.005 0.000 0.186
51 0.119 0.002 0.000 0.121
52 0.161 0.002 0.000 0.164
53 0.153 0.002 0.000 0.155
54 0.149 0.006 0.000 0.156
55 0.147 0.002 0.000 0.149
56 0.165 0.002 0.000 0.168
57 0.181 0.003 0.000 0.184
58 0.160 0.002 0.000 0.162
59 0.161 0.002 0.000 0.163
60 0.160 0.002 0.000 0.162
61 0.155 0.006 0.000 0.161
62 0.157 0.006 0.000 0.163
63 0.149 0.001 0.000 0.150
64 0.152 0.001 0.000 0.153
65 0.150 0.001 0.000 0.151
66 0.151 0.001 0.000 0.151
67 0.151 0.001 0.000 0.152
68 0.151 0.001 0.000 0.151
69 0.167 0.004 0.000 0.172
70 0.167 0.004 0.000 0.171
71 0.160 0.004 0.000 0.164
72 0.160 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.62 3.01 91.73
total amount of memory used by VASP MPI-rank0 563057. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8025. 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): 683.752
User time (sec): 613.121
System time (sec): 70.631
Elapsed time (sec): 685.665
Maximum memory used (kb): 1297384.
Average memory used (kb): N/A
Minor page faults: 403807
Major page faults: 0
Voluntary context switches: 11630