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 14:21:15
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.203 0.529 0.306- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.255 0.399 0.257- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.124 0.458 0.207- 38 1.10 39 1.10 37 1.10 8 1.88
4 0.658 0.637 0.507- 52 1.10 53 1.10 13 1.86 12 1.89
5 0.561 0.579 0.508- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.608 0.774 0.507- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.256 0.492 0.264- 17 1.66 18 1.66 2 1.87 1 1.88
8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.88
9 0.348 0.542 0.340- 42 1.49 43 1.49 18 1.66 25 1.76
10 0.437 0.477 0.341- 44 1.50 45 1.50 27 1.73 25 1.75
11 0.362 0.424 0.465- 47 1.48 46 1.48 26 1.72 25 1.76
12 0.618 0.573 0.459- 22 1.65 21 1.65 5 1.87 4 1.89
13 0.655 0.723 0.462- 24 1.66 23 1.67 4 1.86 6 1.87
14 0.648 0.420 0.455- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.584 0.319 0.385- 65 1.49 66 1.50 30 1.73 28 1.76
16 0.578 0.365 0.579- 68 1.49 67 1.49 29 1.74 28 1.74
17 0.269 0.526 0.166- 33 0.98 7 1.66
18 0.296 0.512 0.335- 7 1.66 9 1.66
19 0.180 0.564 0.131- 40 0.97 8 1.68
20 0.120 0.599 0.251- 41 0.96 8 1.67
21 0.616 0.581 0.349- 54 0.98 12 1.65
22 0.638 0.498 0.483- 14 1.64 12 1.65
23 0.651 0.713 0.352- 61 0.97 13 1.67
24 0.703 0.764 0.478- 62 0.98 13 1.66
25 0.383 0.478 0.382- 10 1.75 9 1.76 11 1.76
26 0.333 0.462 0.550- 49 1.01 48 1.02 11 1.72
27 0.459 0.557 0.346- 50 1.01 51 1.03 10 1.73
28 0.603 0.368 0.474- 14 1.73 16 1.74 15 1.76
29 0.614 0.384 0.667- 69 1.01 70 1.01 16 1.74
30 0.619 0.256 0.348- 72 1.02 71 1.03 15 1.73
31 0.191 0.500 0.364- 1 1.10
32 0.210 0.580 0.330- 1 1.11
33 0.243 0.545 0.135- 17 0.98
34 0.249 0.376 0.323- 2 1.10
35 0.286 0.380 0.230- 2 1.10
36 0.228 0.382 0.212- 2 1.10
37 0.098 0.464 0.157- 3 1.10
38 0.109 0.440 0.269- 3 1.10
39 0.147 0.418 0.183- 3 1.10
40 0.162 0.586 0.087- 19 0.97
41 0.092 0.587 0.277- 20 0.96
42 0.364 0.561 0.250- 9 1.49
43 0.347 0.600 0.401- 9 1.49
44 0.461 0.425 0.393- 10 1.50
45 0.439 0.460 0.243- 10 1.50
46 0.331 0.375 0.424- 11 1.48
47 0.402 0.390 0.504- 11 1.48
48 0.301 0.479 0.539- 26 1.02
49 0.349 0.492 0.594- 26 1.01
50 0.482 0.571 0.301- 27 1.01
51 0.465 0.579 0.408- 27 1.03
52 0.654 0.638 0.580- 4 1.10
53 0.692 0.618 0.495- 4 1.10
54 0.628 0.624 0.328- 21 0.98
55 0.561 0.569 0.580- 5 1.10
56 0.539 0.542 0.476- 5 1.10
57 0.547 0.629 0.497- 5 1.10
58 0.607 0.824 0.477- 6 1.10
59 0.610 0.779 0.580- 6 1.10
60 0.576 0.749 0.491- 6 1.10
61 0.659 0.750 0.314- 23 0.97
62 0.703 0.800 0.522- 24 0.98
63 0.660 0.415 0.359- 14 1.49
64 0.688 0.400 0.510- 14 1.49
65 0.542 0.287 0.418- 15 1.49
66 0.575 0.362 0.305- 15 1.50
67 0.541 0.414 0.586- 16 1.49
68 0.561 0.295 0.592- 16 1.49
69 0.620 0.432 0.682- 29 1.01
70 0.641 0.354 0.680- 29 1.01
71 0.644 0.267 0.303- 30 1.03
72 0.628 0.218 0.389- 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)
0.202590470 0.529163890 0.305918090
0.254519440 0.398951600 0.256724930
0.124238750 0.457931020 0.206808290
0.657691590 0.636594410 0.506957040
0.561138400 0.578972760 0.508098190
0.607796900 0.773720320 0.507135400
0.256330910 0.492128270 0.263842820
0.155960510 0.537726820 0.224938350
0.347851270 0.541673760 0.339787070
0.437087200 0.476946310 0.340610260
0.362152680 0.423904290 0.464839740
0.618108880 0.572796950 0.458921270
0.655273980 0.723082550 0.462067090
0.648431990 0.419955450 0.455178220
0.583654540 0.318544870 0.385347360
0.578376390 0.364788620 0.579175680
0.269123510 0.525846110 0.166355480
0.296212670 0.512488810 0.335221980
0.180324010 0.563657730 0.130504890
0.120118390 0.598822760 0.251256070
0.615910790 0.581180320 0.349262420
0.637767270 0.497767690 0.483388870
0.650623780 0.712591290 0.351747660
0.702915160 0.764054390 0.477944990
0.382525460 0.478144370 0.381617770
0.333277550 0.462302340 0.549577830
0.459080210 0.557004830 0.346266300
0.603196330 0.368104090 0.474173360
0.613974530 0.383660630 0.667074980
0.618568590 0.255927140 0.347979470
0.190902730 0.500309580 0.364181230
0.210340560 0.580154130 0.329921790
0.243454660 0.545363440 0.135187620
0.249410170 0.376252250 0.322581590
0.286249290 0.380084160 0.230045670
0.227760340 0.382046830 0.212183440
0.097624450 0.464011520 0.156710130
0.108790170 0.440116000 0.269170550
0.146859170 0.418193100 0.183273430
0.161921210 0.586471110 0.087269600
0.092188480 0.586822700 0.277397140
0.364294940 0.561332960 0.249687550
0.346794020 0.600369630 0.401097730
0.461112320 0.424642060 0.393492200
0.439232760 0.459517440 0.243259020
0.330829790 0.375305980 0.424303350
0.401572910 0.390228750 0.503560070
0.301492120 0.478715410 0.538976350
0.349237870 0.492287790 0.593621110
0.481844730 0.571488410 0.300674800
0.464783080 0.578933490 0.407545680
0.653530340 0.638051410 0.580053210
0.691714310 0.617522630 0.494894370
0.628258410 0.623579800 0.327514530
0.561447830 0.568933380 0.580194710
0.539102380 0.542082020 0.476086590
0.546735390 0.628973870 0.497318470
0.607050280 0.824106110 0.477279820
0.609725600 0.779241160 0.580284480
0.575749450 0.749339360 0.491420320
0.658965740 0.749923400 0.313748560
0.703331410 0.799603100 0.522469520
0.660039580 0.415154960 0.358623310
0.687576000 0.399912620 0.510178860
0.541906490 0.286621690 0.417899800
0.575467190 0.361697810 0.305452950
0.541381290 0.414348700 0.586264600
0.561255830 0.295434100 0.592067040
0.620327420 0.431775440 0.682243140
0.640710880 0.354334030 0.680117660
0.643577420 0.267196100 0.303428760
0.628306650 0.218390130 0.389405450
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)
0.20259047 0.52916389 0.30591809
0.25451944 0.39895160 0.25672493
0.12423875 0.45793102 0.20680829
0.65769159 0.63659441 0.50695704
0.56113840 0.57897276 0.50809819
0.60779690 0.77372032 0.50713540
0.25633091 0.49212827 0.26384282
0.15596051 0.53772682 0.22493835
0.34785127 0.54167376 0.33978707
0.43708720 0.47694631 0.34061026
0.36215268 0.42390429 0.46483974
0.61810888 0.57279695 0.45892127
0.65527398 0.72308255 0.46206709
0.64843199 0.41995545 0.45517822
0.58365454 0.31854487 0.38534736
0.57837639 0.36478862 0.57917568
0.26912351 0.52584611 0.16635548
0.29621267 0.51248881 0.33522198
0.18032401 0.56365773 0.13050489
0.12011839 0.59882276 0.25125607
0.61591079 0.58118032 0.34926242
0.63776727 0.49776769 0.48338887
0.65062378 0.71259129 0.35174766
0.70291516 0.76405439 0.47794499
0.38252546 0.47814437 0.38161777
0.33327755 0.46230234 0.54957783
0.45908021 0.55700483 0.34626630
0.60319633 0.36810409 0.47417336
0.61397453 0.38366063 0.66707498
0.61856859 0.25592714 0.34797947
0.19090273 0.50030958 0.36418123
0.21034056 0.58015413 0.32992179
0.24345466 0.54536344 0.13518762
0.24941017 0.37625225 0.32258159
0.28624929 0.38008416 0.23004567
0.22776034 0.38204683 0.21218344
0.09762445 0.46401152 0.15671013
0.10879017 0.44011600 0.26917055
0.14685917 0.41819310 0.18327343
0.16192121 0.58647111 0.08726960
0.09218848 0.58682270 0.27739714
0.36429494 0.56133296 0.24968755
0.34679402 0.60036963 0.40109773
0.46111232 0.42464206 0.39349220
0.43923276 0.45951744 0.24325902
0.33082979 0.37530598 0.42430335
0.40157291 0.39022875 0.50356007
0.30149212 0.47871541 0.53897635
0.34923787 0.49228779 0.59362111
0.48184473 0.57148841 0.30067480
0.46478308 0.57893349 0.40754568
0.65353034 0.63805141 0.58005321
0.69171431 0.61752263 0.49489437
0.62825841 0.62357980 0.32751453
0.56144783 0.56893338 0.58019471
0.53910238 0.54208202 0.47608659
0.54673539 0.62897387 0.49731847
0.60705028 0.82410611 0.47727982
0.60972560 0.77924116 0.58028448
0.57574945 0.74933936 0.49142032
0.65896574 0.74992340 0.31374856
0.70333141 0.79960310 0.52246952
0.66003958 0.41515496 0.35862331
0.68757600 0.39991262 0.51017886
0.54190649 0.28662169 0.41789980
0.57546719 0.36169781 0.30545295
0.54138129 0.41434870 0.58626460
0.56125583 0.29543410 0.59206704
0.62032742 0.43177544 0.68224314
0.64071088 0.35433403 0.68011766
0.64357742 0.26719610 0.30342876
0.62830665 0.21839013 0.38940545
position of ions in cartesian coordinates (Angst):
6.07771410 10.58327780 4.58877135
7.63558320 7.97903200 3.85087395
3.72716250 9.15862040 3.10212435
19.73074770 12.73188820 7.60435560
16.83415200 11.57945520 7.62147285
18.23390700 15.47440640 7.60703100
7.68992730 9.84256540 3.95764230
4.67881530 10.75453640 3.37407525
10.43553810 10.83347520 5.09680605
13.11261600 9.53892620 5.10915390
10.86458040 8.47808580 6.97259610
18.54326640 11.45593900 6.88381905
19.65821940 14.46165100 6.93100635
19.45295970 8.39910900 6.82767330
17.50963620 6.37089740 5.78021040
17.35129170 7.29577240 8.68763520
8.07370530 10.51692220 2.49533220
8.88638010 10.24977620 5.02832970
5.40972030 11.27315460 1.95757335
3.60355170 11.97645520 3.76884105
18.47732370 11.62360640 5.23893630
19.13301810 9.95535380 7.25083305
19.51871340 14.25182580 5.27621490
21.08745480 15.28108780 7.16917485
11.47576380 9.56288740 5.72426655
9.99832650 9.24604680 8.24366745
13.77240630 11.14009660 5.19399450
18.09588990 7.36208180 7.11260040
18.41923590 7.67321260 10.00612470
18.55705770 5.11854280 5.21969205
5.72708190 10.00619160 5.46271845
6.31021680 11.60308260 4.94882685
7.30363980 10.90726880 2.02781430
7.48230510 7.52504500 4.83872385
8.58747870 7.60168320 3.45068505
6.83281020 7.64093660 3.18275160
2.92873350 9.28023040 2.35065195
3.26370510 8.80232000 4.03755825
4.40577510 8.36386200 2.74910145
4.85763630 11.72942220 1.30904400
2.76565440 11.73645400 4.16095710
10.92884820 11.22665920 3.74531325
10.40382060 12.00739260 6.01646595
13.83336960 8.49284120 5.90238300
13.17698280 9.19034880 3.64888530
9.92489370 7.50611960 6.36455025
12.04718730 7.80457500 7.55340105
9.04476360 9.57430820 8.08464525
10.47713610 9.84575580 8.90431665
14.45534190 11.42976820 4.51012200
13.94349240 11.57866980 6.11318520
19.60591020 12.76102820 8.70079815
20.75142930 12.35045260 7.42341555
18.84775230 12.47159600 4.91271795
16.84343490 11.37866760 8.70292065
16.17307140 10.84164040 7.14129885
16.40206170 12.57947740 7.45977705
18.21150840 16.48212220 7.15919730
18.29176800 15.58482320 8.70426720
17.27248350 14.98678720 7.37130480
19.76897220 14.99846800 4.70622840
21.09994230 15.99206200 7.83704280
19.80118740 8.30309920 5.37934965
20.62728000 7.99825240 7.65268290
16.25719470 5.73243380 6.26849700
17.26401570 7.23395620 4.58179425
16.24143870 8.28697400 8.79396900
16.83767490 5.90868200 8.88100560
18.60982260 8.63550880 10.23364710
19.22132640 7.08668060 10.20176490
19.30732260 5.34392200 4.55143140
18.84919950 4.36780260 5.84108175
--------------------------------------------------------------------------------------------------------
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 563010. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7978. 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 2383
Maximum index for augmentation-charges 1419 (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) : 0.1446513E+04 (-0.4418836E+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 = 13798.20118428
-Hartree energ DENC = -19318.04655202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.66339732
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02680549
eigenvalues EBANDS = -1103.18227128
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1446.51251597 eV
energy without entropy = 1446.48571049 energy(sigma->0) = 1446.50358081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1222399E+04 (-0.1145327E+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 = 13798.20118428
-Hartree energ DENC = -19318.04655202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.66339732
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03594819
eigenvalues EBANDS = -2325.59083616
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.11309379 eV
energy without entropy = 224.07714560 energy(sigma->0) = 224.10111106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5870285E+03 (-0.5835821E+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 = 13798.20118428
-Hartree energ DENC = -19318.04655202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.66339732
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03334299
eigenvalues EBANDS = -2912.61677068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.91544593 eV
energy without entropy = -362.94878892 energy(sigma->0) = -362.92656026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7050041E+02 (-0.7022510E+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 = 13798.20118428
-Hartree energ DENC = -19318.04655202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.66339732
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04040340
eigenvalues EBANDS = -2983.12423626
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.41585110 eV
energy without entropy = -433.45625449 energy(sigma->0) = -433.42931890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1574369E+01 (-0.1571867E+01)
number of electron 184.0000080 magnetization
augmentation part 8.2848968 magnetization
Broyden mixing:
rms(total) = 0.42556E+01 rms(broyden)= 0.42532E+01
rms(prec ) = 0.44158E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.20118428
-Hartree energ DENC = -19318.04655202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.66339732
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04059766
eigenvalues EBANDS = -2984.69879987
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.99022045 eV
energy without entropy = -435.03081811 energy(sigma->0) = -435.00375300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4594376E+02 (-0.1479242E+02)
number of electron 184.0000062 magnetization
augmentation part 6.3912924 magnetization
Broyden mixing:
rms(total) = 0.20778E+01 rms(broyden)= 0.20770E+01
rms(prec ) = 0.21163E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1497
1.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.20118428
-Hartree energ DENC = -19746.48252381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96849386
PAW double counting = 10107.43532518 -9961.93903946
entropy T*S EENTRO = 0.05528715
eigenvalues EBANDS = -2530.52688906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.04645626 eV
energy without entropy = -389.10174341 energy(sigma->0) = -389.06488531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3455413E+01 (-0.1378885E+01)
number of electron 184.0000058 magnetization
augmentation part 6.0980769 magnetization
Broyden mixing:
rms(total) = 0.10403E+01 rms(broyden)= 0.10400E+01
rms(prec ) = 0.10656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
1.2848 1.2848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.20118428
-Hartree energ DENC = -19889.20740415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.16981329
PAW double counting = 14979.91714450 -14835.13861827
entropy T*S EENTRO = 0.03655848
eigenvalues EBANDS = -2391.81142734
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.59104363 eV
energy without entropy = -385.62760211 energy(sigma->0) = -385.60322979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1474057E+01 (-0.2137903E+00)
number of electron 184.0000060 magnetization
augmentation part 6.1923121 magnetization
Broyden mixing:
rms(total) = 0.44048E+00 rms(broyden)= 0.44039E+00
rms(prec ) = 0.46049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4550
2.2301 1.0674 1.0674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.20118428
-Hartree energ DENC = -19961.78390948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.14063304
PAW double counting = 17173.28487050 -17028.71341468
entropy T*S EENTRO = 0.04699929
eigenvalues EBANDS = -2321.53505505
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.11698650 eV
energy without entropy = -384.16398580 energy(sigma->0) = -384.13265294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5574934E+00 (-0.1495882E+00)
number of electron 184.0000059 magnetization
augmentation part 6.1712274 magnetization
Broyden mixing:
rms(total) = 0.12457E+00 rms(broyden)= 0.12443E+00
rms(prec ) = 0.14253E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3140
2.3078 1.0215 1.0215 0.9053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.20118428
-Hartree energ DENC = -20042.83797633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.20830911
PAW double counting = 18806.93675195 -18662.66038537
entropy T*S EENTRO = 0.03744443
eigenvalues EBANDS = -2243.68652675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.55949308 eV
energy without entropy = -383.59693751 energy(sigma->0) = -383.57197456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7080117E-01 (-0.1595546E-01)
number of electron 184.0000059 magnetization
augmentation part 6.1569755 magnetization
Broyden mixing:
rms(total) = 0.88321E-01 rms(broyden)= 0.88276E-01
rms(prec ) = 0.10449E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2833
2.2720 1.2467 0.9242 0.9868 0.9868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.20118428
-Hartree energ DENC = -20063.18462778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.85276376
PAW double counting = 18944.77190996 -18800.48183155
entropy T*S EENTRO = 0.03944135
eigenvalues EBANDS = -2223.92923753
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48869191 eV
energy without entropy = -383.52813326 energy(sigma->0) = -383.50183903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2733906E-01 (-0.1139479E-01)
number of electron 184.0000059 magnetization
augmentation part 6.1557928 magnetization
Broyden mixing:
rms(total) = 0.74388E-01 rms(broyden)= 0.74272E-01
rms(prec ) = 0.89690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2044
2.1862 1.5060 1.0939 1.0939 0.8282 0.5185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.20118428
-Hartree energ DENC = -20076.84829131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.08300463
PAW double counting = 18934.68044247 -18790.33370312
entropy T*S EENTRO = 0.04658719
eigenvalues EBANDS = -2210.53228259
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46135286 eV
energy without entropy = -383.50794005 energy(sigma->0) = -383.47688192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.2307862E-01 (-0.2702847E-02)
number of electron 184.0000059 magnetization
augmentation part 6.1548206 magnetization
Broyden mixing:
rms(total) = 0.49024E-01 rms(broyden)= 0.48857E-01
rms(prec ) = 0.64322E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1971
2.0059 2.0059 1.1400 1.1400 0.8461 0.8461 0.3960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.20118428
-Hartree energ DENC = -20087.94520547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.26241168
PAW double counting = 18914.67575711 -18770.29165836
entropy T*S EENTRO = 0.05292124
eigenvalues EBANDS = -2199.63539031
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.43827424 eV
energy without entropy = -383.49119548 energy(sigma->0) = -383.45591465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.9874716E-02 (-0.4955225E-02)
number of electron 184.0000059 magnetization
augmentation part 6.1510881 magnetization
Broyden mixing:
rms(total) = 0.69431E-01 rms(broyden)= 0.69257E-01
rms(prec ) = 0.80914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1535
2.2160 2.2160 1.0581 1.0581 0.9367 0.9367 0.4033 0.4033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13798.20118428
-Hartree energ DENC = -20101.16284232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.51232768
PAW double counting = 18912.79750646 -18768.38690952
entropy T*S EENTRO = 0.04878280
eigenvalues EBANDS = -2186.68015451
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42839952 eV
energy without entropy = -383.47718232 energy(sigma->0) = -383.44466045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------