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 14:21:16
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 0.210 0.528 0.318- 31 1.11 32 1.11 8 1.86 7 1.88
2 0.262 0.397 0.269- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.132 0.457 0.219- 39 1.10 38 1.10 37 1.10 8 1.88
4 0.649 0.638 0.495- 53 1.10 52 1.10 13 1.86 12 1.89
5 0.553 0.580 0.494- 55 1.10 56 1.10 57 1.11 12 1.87
6 0.600 0.775 0.495- 58 1.10 60 1.10 59 1.10 13 1.87
7 0.264 0.491 0.276- 17 1.66 18 1.66 2 1.87 1 1.88
8 0.164 0.536 0.237- 20 1.67 19 1.68 1 1.86 3 1.88
9 0.355 0.540 0.352- 43 1.49 42 1.50 18 1.66 25 1.75
10 0.445 0.475 0.354- 45 1.48 44 1.53 27 1.74 25 1.75
11 0.370 0.423 0.478- 47 1.48 46 1.49 26 1.72 25 1.77
12 0.610 0.574 0.446- 22 1.65 21 1.66 5 1.87 4 1.89
13 0.647 0.725 0.449- 24 1.66 23 1.67 4 1.86 6 1.87
14 0.641 0.421 0.443- 63 1.49 64 1.49 22 1.65 28 1.73
15 0.576 0.320 0.373- 65 1.48 66 1.48 30 1.74 28 1.76
16 0.571 0.366 0.567- 67 1.50 68 1.50 29 1.70 28 1.75
17 0.277 0.525 0.179- 33 0.98 7 1.66
18 0.304 0.511 0.348- 9 1.66 7 1.66
19 0.188 0.562 0.143- 40 0.96 8 1.68
20 0.128 0.597 0.264- 41 0.96 8 1.67
21 0.609 0.582 0.336- 54 0.99 12 1.66
22 0.630 0.499 0.471- 12 1.65 14 1.65
23 0.643 0.714 0.339- 61 0.97 13 1.67
24 0.695 0.765 0.465- 62 0.99 13 1.66
25 0.390 0.477 0.394- 10 1.75 9 1.75 11 1.77
26 0.341 0.461 0.562- 49 1.01 48 1.02 11 1.72
27 0.468 0.555 0.362- 51 1.01 50 1.05 10 1.74
28 0.595 0.369 0.461- 14 1.73 16 1.75 15 1.76
29 0.606 0.385 0.654- 69 1.02 70 1.03 16 1.70
30 0.611 0.257 0.336- 72 1.01 71 1.02 15 1.74
31 0.199 0.499 0.377- 1 1.11
32 0.218 0.579 0.342- 1 1.11
33 0.251 0.544 0.148- 17 0.98
34 0.257 0.375 0.335- 2 1.10
35 0.294 0.379 0.243- 2 1.10
36 0.235 0.381 0.225- 2 1.10
37 0.105 0.463 0.169- 3 1.10
38 0.116 0.439 0.282- 3 1.10
39 0.155 0.417 0.196- 3 1.10
40 0.170 0.585 0.100- 19 0.96
41 0.100 0.586 0.290- 20 0.96
42 0.372 0.560 0.262- 9 1.50
43 0.355 0.599 0.413- 9 1.49
44 0.469 0.422 0.407- 10 1.53
45 0.447 0.459 0.257- 10 1.48
46 0.339 0.374 0.436- 11 1.49
47 0.409 0.389 0.516- 11 1.48
48 0.309 0.477 0.551- 26 1.02
49 0.357 0.491 0.606- 26 1.01
50 0.490 0.572 0.312- 27 1.05
51 0.474 0.577 0.421- 27 1.01
52 0.646 0.640 0.568- 4 1.10
53 0.683 0.619 0.482- 4 1.10
54 0.621 0.625 0.315- 21 0.99
55 0.553 0.569 0.566- 5 1.10
56 0.530 0.544 0.463- 5 1.10
57 0.538 0.631 0.484- 5 1.11
58 0.599 0.825 0.465- 6 1.10
59 0.602 0.781 0.568- 6 1.10
60 0.568 0.751 0.479- 6 1.10
61 0.651 0.751 0.302- 23 0.97
62 0.696 0.801 0.510- 24 0.99
63 0.652 0.416 0.346- 14 1.49
64 0.680 0.401 0.497- 14 1.49
65 0.534 0.288 0.406- 15 1.48
66 0.568 0.363 0.293- 15 1.48
67 0.533 0.416 0.573- 16 1.50
68 0.554 0.297 0.579- 16 1.50
69 0.613 0.433 0.670- 29 1.02
70 0.633 0.356 0.668- 29 1.03
71 0.636 0.269 0.291- 30 1.02
72 0.621 0.220 0.377- 30 1.01
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)
0.210151070 0.527772630 0.318428470
0.262201010 0.397495650 0.269114060
0.131886410 0.456550370 0.219353700
0.649388690 0.638313180 0.494686120
0.552774780 0.580367290 0.494472390
0.600174300 0.775080920 0.494663530
0.263809900 0.490583470 0.275999280
0.163581020 0.536289600 0.237279340
0.355349630 0.539951440 0.352284440
0.444908470 0.475371400 0.353539280
0.369826810 0.422519880 0.477922810
0.610133990 0.573844880 0.445834520
0.647485060 0.724747310 0.449441740
0.640849600 0.421063250 0.442621690
0.575794340 0.320221680 0.372709640
0.571026350 0.366457200 0.567415660
0.276982760 0.524852780 0.179014690
0.303814220 0.510572620 0.347539370
0.187941420 0.562186820 0.142710230
0.127927730 0.597224880 0.263667940
0.608898790 0.582019370 0.335546830
0.629913470 0.499336740 0.470839980
0.643051170 0.713851400 0.339452290
0.695056460 0.765462680 0.465119350
0.390255220 0.477000310 0.394237010
0.340894260 0.461226370 0.561999250
0.468215860 0.554987770 0.361919830
0.595469590 0.369421280 0.461449760
0.605740980 0.384762440 0.653968740
0.611027160 0.257247290 0.335558770
0.198511630 0.498921880 0.376829750
0.217963340 0.578819280 0.342445970
0.251143500 0.544029430 0.147715930
0.257144480 0.374937380 0.335170850
0.293995490 0.378754160 0.242512360
0.235440100 0.380573990 0.224640210
0.105297720 0.462528690 0.169103780
0.116402500 0.438615970 0.281635850
0.154555060 0.416945800 0.195650450
0.169700150 0.584990430 0.099800750
0.099849950 0.585543110 0.289854080
0.371898520 0.560031630 0.261520020
0.354625050 0.598812840 0.413333210
0.469395170 0.421623800 0.407430990
0.447049750 0.459397320 0.257119070
0.338531090 0.373888100 0.436416880
0.409376030 0.388885650 0.515718520
0.309115260 0.477064450 0.551044430
0.357240600 0.490724430 0.605917020
0.490374430 0.571756310 0.312242850
0.474148850 0.577236030 0.421362220
0.646003030 0.639772940 0.567999800
0.683073990 0.618509530 0.481845250
0.620782260 0.625465990 0.315150220
0.552853440 0.569373330 0.566274900
0.529932680 0.544089770 0.463156750
0.538428190 0.631141740 0.484238350
0.599409070 0.825349850 0.464864470
0.602052160 0.780510910 0.567837950
0.568256830 0.750550150 0.479070190
0.651316980 0.751414690 0.301589270
0.695663790 0.801309740 0.510254280
0.652377410 0.416487440 0.346388710
0.679935340 0.400969680 0.497465350
0.534330080 0.288314550 0.405512050
0.567795430 0.362936520 0.293417720
0.533496840 0.415944950 0.573444150
0.553583880 0.296598520 0.579369190
0.612725290 0.433203620 0.669811950
0.633146780 0.355848610 0.667735620
0.635683560 0.268727490 0.291163640
0.620541590 0.219919350 0.376962470
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)
0.21015107 0.52777263 0.31842847
0.26220101 0.39749565 0.26911406
0.13188641 0.45655037 0.21935370
0.64938869 0.63831318 0.49468612
0.55277478 0.58036729 0.49447239
0.60017430 0.77508092 0.49466353
0.26380990 0.49058347 0.27599928
0.16358102 0.53628960 0.23727934
0.35534963 0.53995144 0.35228444
0.44490847 0.47537140 0.35353928
0.36982681 0.42251988 0.47792281
0.61013399 0.57384488 0.44583452
0.64748506 0.72474731 0.44944174
0.64084960 0.42106325 0.44262169
0.57579434 0.32022168 0.37270964
0.57102635 0.36645720 0.56741566
0.27698276 0.52485278 0.17901469
0.30381422 0.51057262 0.34753937
0.18794142 0.56218682 0.14271023
0.12792773 0.59722488 0.26366794
0.60889879 0.58201937 0.33554683
0.62991347 0.49933674 0.47083998
0.64305117 0.71385140 0.33945229
0.69505646 0.76546268 0.46511935
0.39025522 0.47700031 0.39423701
0.34089426 0.46122637 0.56199925
0.46821586 0.55498777 0.36191983
0.59546959 0.36942128 0.46144976
0.60574098 0.38476244 0.65396874
0.61102716 0.25724729 0.33555877
0.19851163 0.49892188 0.37682975
0.21796334 0.57881928 0.34244597
0.25114350 0.54402943 0.14771593
0.25714448 0.37493738 0.33517085
0.29399549 0.37875416 0.24251236
0.23544010 0.38057399 0.22464021
0.10529772 0.46252869 0.16910378
0.11640250 0.43861597 0.28163585
0.15455506 0.41694580 0.19565045
0.16970015 0.58499043 0.09980075
0.09984995 0.58554311 0.28985408
0.37189852 0.56003163 0.26152002
0.35462505 0.59881284 0.41333321
0.46939517 0.42162380 0.40743099
0.44704975 0.45939732 0.25711907
0.33853109 0.37388810 0.43641688
0.40937603 0.38888565 0.51571852
0.30911526 0.47706445 0.55104443
0.35724060 0.49072443 0.60591702
0.49037443 0.57175631 0.31224285
0.47414885 0.57723603 0.42136222
0.64600303 0.63977294 0.56799980
0.68307399 0.61850953 0.48184525
0.62078226 0.62546599 0.31515022
0.55285344 0.56937333 0.56627490
0.52993268 0.54408977 0.46315675
0.53842819 0.63114174 0.48423835
0.59940907 0.82534985 0.46486447
0.60205216 0.78051091 0.56783795
0.56825683 0.75055015 0.47907019
0.65131698 0.75141469 0.30158927
0.69566379 0.80130974 0.51025428
0.65237741 0.41648744 0.34638871
0.67993534 0.40096968 0.49746535
0.53433008 0.28831455 0.40551205
0.56779543 0.36293652 0.29341772
0.53349684 0.41594495 0.57344415
0.55358388 0.29659852 0.57936919
0.61272529 0.43320362 0.66981195
0.63314678 0.35584861 0.66773562
0.63568356 0.26872749 0.29116364
0.62054159 0.21991935 0.37696247
position of ions in cartesian coordinates (Angst):
6.30453210 10.55545260 4.77642705
7.86603030 7.94991300 4.03671090
3.95659230 9.13100740 3.29030550
19.48166070 12.76626360 7.42029180
16.58324340 11.60734580 7.41708585
18.00522900 15.50161840 7.41995295
7.91429700 9.81166940 4.13998920
4.90743060 10.72579200 3.55919010
10.66048890 10.79902880 5.28426660
13.34725410 9.50742800 5.30308920
11.09480430 8.45039760 7.16884215
18.30401970 11.47689760 6.68751780
19.42455180 14.49494620 6.74162610
19.22548800 8.42126500 6.63932535
17.27383020 6.40443360 5.59064460
17.13079050 7.32914400 8.51123490
8.30948280 10.49705560 2.68522035
9.11442660 10.21145240 5.21309055
5.63824260 11.24373640 2.14065345
3.83783190 11.94449760 3.95501910
18.26696370 11.64038740 5.03320245
18.89740410 9.98673480 7.06259970
19.29153510 14.27702800 5.09178435
20.85169380 15.30925360 6.97679025
11.70765660 9.54000620 5.91355515
10.22682780 9.22452740 8.42998875
14.04647580 11.09975540 5.42879745
17.86408770 7.38842560 6.92174640
18.17222940 7.69524880 9.80953110
18.33081480 5.14494580 5.03338155
5.95534890 9.97843760 5.65244625
6.53890020 11.57638560 5.13668955
7.53430500 10.88058860 2.21573895
7.71433440 7.49874760 5.02756275
8.81986470 7.57508320 3.63768540
7.06320300 7.61147980 3.36960315
3.15893160 9.25057380 2.53655670
3.49207500 8.77231940 4.22453775
4.63665180 8.33891600 2.93475675
5.09100450 11.69980860 1.49701125
2.99549850 11.71086220 4.34781120
11.15695560 11.20063260 3.92280030
10.63875150 11.97625680 6.19999815
14.08185510 8.43247600 6.11146485
13.41149250 9.18794640 3.85678605
10.15593270 7.47776200 6.54625320
12.28128090 7.77771300 7.73577780
9.27345780 9.54128900 8.26566645
10.71721800 9.81448860 9.08875530
14.71123290 11.43512620 4.68364275
14.22446550 11.54472060 6.32043330
19.38009090 12.79545880 8.51999700
20.49221970 12.37019060 7.22767875
18.62346780 12.50931980 4.72725330
16.58560320 11.38746660 8.49412350
15.89798040 10.88179540 6.94735125
16.15284570 12.62283480 7.26357525
17.98227210 16.50699700 6.97296705
18.06156480 15.61021820 8.51756925
17.04770490 15.01100300 7.18605285
19.53950940 15.02829380 4.52383905
20.86991370 16.02619480 7.65381420
19.57132230 8.32974880 5.19583065
20.39806020 8.01939360 7.46198025
16.02990240 5.76629100 6.08268075
17.03386290 7.25873040 4.40126580
16.00490520 8.31889900 8.60166225
16.60751640 5.93197040 8.69053785
18.38175870 8.66407240 10.04717925
18.99440340 7.11697220 10.01603430
19.07050680 5.37454980 4.36745460
18.61624770 4.39838700 5.65443705
--------------------------------------------------------------------------------------------------------
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 563008. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. 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 2382
Maximum index for augmentation-charges 1427 (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) : 0.1447376E+04 (-0.4418279E+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 = 14399.90749136
-Hartree energ DENC = -19921.63623991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78573392
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00654252
eigenvalues EBANDS = -1100.53710200
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.37637807 eV
energy without entropy = 1447.36983555 energy(sigma->0) = 1447.37419723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1221935E+04 (-0.1147808E+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 = 14399.90749136
-Hartree energ DENC = -19921.63623991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78573392
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05883140
eigenvalues EBANDS = -2322.52401604
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.44175291 eV
energy without entropy = 225.38292151 energy(sigma->0) = 225.42214244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5870553E+03 (-0.5837323E+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 = 14399.90749136
-Hartree energ DENC = -19921.63623991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78573392
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02603168
eigenvalues EBANDS = -2909.54648613
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.61351690 eV
energy without entropy = -361.63954857 energy(sigma->0) = -361.62219412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7128583E+02 (-0.7102377E+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 = 14399.90749136
-Hartree energ DENC = -19921.63623991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78573392
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03994840
eigenvalues EBANDS = -2980.84623645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.89935050 eV
energy without entropy = -432.93929890 energy(sigma->0) = -432.91266663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1598082E+01 (-0.1595547E+01)
number of electron 184.0000183 magnetization
augmentation part 8.2716407 magnetization
Broyden mixing:
rms(total) = 0.42469E+01 rms(broyden)= 0.42445E+01
rms(prec ) = 0.44066E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.90749136
-Hartree energ DENC = -19921.63623991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.78573392
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03994960
eigenvalues EBANDS = -2982.44431935
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.49743220 eV
energy without entropy = -434.53738180 energy(sigma->0) = -434.51074873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4564475E+02 (-0.1470410E+02)
number of electron 184.0000156 magnetization
augmentation part 6.3837317 magnetization
Broyden mixing:
rms(total) = 0.20738E+01 rms(broyden)= 0.20730E+01
rms(prec ) = 0.21122E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1500
1.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.90749136
-Hartree energ DENC = -20348.89763270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.98077573
PAW double counting = 10098.84472135 -9953.32929865
entropy T*S EENTRO = 0.04814226
eigenvalues EBANDS = -2529.64858767
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.85268273 eV
energy without entropy = -388.90082499 energy(sigma->0) = -388.86873015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3420931E+01 (-0.1355143E+01)
number of electron 184.0000155 magnetization
augmentation part 6.0936566 magnetization
Broyden mixing:
rms(total) = 0.10382E+01 rms(broyden)= 0.10379E+01
rms(prec ) = 0.10633E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2847
1.2847 1.2847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.90749136
-Hartree energ DENC = -20491.34387707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.11898090
PAW double counting = 14963.53059207 -14818.72724163
entropy T*S EENTRO = 0.02428808
eigenvalues EBANDS = -2391.18369118
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.43175189 eV
energy without entropy = -385.45603997 energy(sigma->0) = -385.43984791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1469976E+01 (-0.1928200E+00)
number of electron 184.0000157 magnetization
augmentation part 6.1858809 magnetization
Broyden mixing:
rms(total) = 0.43059E+00 rms(broyden)= 0.43053E+00
rms(prec ) = 0.44960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4821
2.2912 1.0776 1.0776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.90749136
-Hartree energ DENC = -20564.47576157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.06986746
PAW double counting = 17160.09568311 -17015.50248500
entropy T*S EENTRO = 0.04354634
eigenvalues EBANDS = -2320.34182345
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.96177616 eV
energy without entropy = -384.00532250 energy(sigma->0) = -383.97629161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5326876E+00 (-0.1446250E+00)
number of electron 184.0000155 magnetization
augmentation part 6.1566117 magnetization
Broyden mixing:
rms(total) = 0.13781E+00 rms(broyden)= 0.13764E+00
rms(prec ) = 0.15685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3145
2.2713 1.1334 0.9266 0.9266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.90749136
-Hartree energ DENC = -20648.93648114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.32498604
PAW double counting = 18863.67250121 -18719.38647498
entropy T*S EENTRO = 0.02652266
eigenvalues EBANDS = -2239.27933933
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42908859 eV
energy without entropy = -383.45561125 energy(sigma->0) = -383.43792947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.5967602E-01 (-0.4187143E-01)
number of electron 184.0000155 magnetization
augmentation part 6.1516843 magnetization
Broyden mixing:
rms(total) = 0.10798E+00 rms(broyden)= 0.10779E+00
rms(prec ) = 0.12544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1949
2.3048 1.1087 1.0139 0.7734 0.7734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.90749136
-Hartree energ DENC = -20663.68880074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.64101056
PAW double counting = 18875.30092696 -18730.97447997
entropy T*S EENTRO = 0.03461057
eigenvalues EBANDS = -2224.83187689
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36941256 eV
energy without entropy = -383.40402313 energy(sigma->0) = -383.38094942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.3876082E-01 (-0.1833749E-01)
number of electron 184.0000155 magnetization
augmentation part 6.1486242 magnetization
Broyden mixing:
rms(total) = 0.67140E-01 rms(broyden)= 0.66964E-01
rms(prec ) = 0.83631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1845
2.2254 1.5302 1.0490 1.0490 0.6268 0.6268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.90749136
-Hartree energ DENC = -20673.02710668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.86313659
PAW double counting = 18910.14707128 -18765.80014715
entropy T*S EENTRO = 0.03939351
eigenvalues EBANDS = -2215.70219624
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33065175 eV
energy without entropy = -383.37004525 energy(sigma->0) = -383.34378292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2373716E-01 (-0.2986702E-02)
number of electron 184.0000156 magnetization
augmentation part 6.1478769 magnetization
Broyden mixing:
rms(total) = 0.55337E-01 rms(broyden)= 0.55276E-01
rms(prec ) = 0.69677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1838
2.0157 2.0157 1.0553 1.0553 0.8069 0.8069 0.5312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.90749136
-Hartree energ DENC = -20689.49450968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.14546798
PAW double counting = 18900.54828859 -18756.14518300
entropy T*S EENTRO = 0.04135805
eigenvalues EBANDS = -2199.55153347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.30691459 eV
energy without entropy = -383.34827264 energy(sigma->0) = -383.32070061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) : 0.7109421E-02 (-0.1282708E-01)
number of electron 184.0000155 magnetization
augmentation part 6.1424226 magnetization
Broyden mixing:
rms(total) = 0.66020E-01 rms(broyden)= 0.65819E-01
rms(prec ) = 0.77798E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2312
2.4130 2.4130 1.1274 1.1274 0.9339 0.6335 0.6335 0.5681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14399.90749136
-Hartree energ DENC = -20702.43485915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.37049394
PAW double counting = 18885.23903878 -18740.80960757
entropy T*S EENTRO = 0.03951904
eigenvalues EBANDS = -2186.85358716
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.29980517 eV
energy without entropy = -383.33932420 energy(sigma->0) = -383.31297818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------