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 0.213 0.527 0.323- 31 1.10 32 1.11 8 1.87 7 1.88
2 0.265 0.397 0.273- 36 1.10 34 1.10 35 1.10 7 1.86
3 0.134 0.456 0.224- 37 1.10 39 1.10 38 1.11 8 1.87
4 0.646 0.640 0.490- 53 1.10 52 1.10 13 1.85 12 1.90
5 0.550 0.581 0.490- 56 1.10 55 1.10 57 1.13 12 1.88
6 0.598 0.775 0.490- 60 1.10 58 1.10 59 1.10 13 1.86
7 0.266 0.490 0.280- 18 1.65 17 1.66 2 1.86 1 1.88
8 0.166 0.536 0.241- 20 1.67 19 1.68 1 1.87 3 1.87
9 0.358 0.539 0.357- 43 1.49 42 1.51 18 1.67 25 1.75
10 0.447 0.474 0.359- 45 1.47 44 1.54 25 1.75 27 1.78
11 0.372 0.422 0.483- 47 1.48 46 1.50 26 1.70 25 1.77
12 0.608 0.574 0.442- 22 1.65 21 1.68 5 1.88 4 1.90
13 0.645 0.726 0.445- 24 1.65 23 1.67 4 1.85 6 1.86
14 0.638 0.422 0.440- 64 1.48 63 1.52 22 1.64 28 1.74
15 0.575 0.321 0.371- 65 1.50 66 1.53 28 1.68 30 1.69
16 0.567 0.367 0.562- 67 1.46 68 1.50 28 1.78 29 1.81
17 0.279 0.524 0.183- 33 0.98 7 1.66
18 0.306 0.510 0.352- 7 1.65 9 1.67
19 0.191 0.562 0.147- 40 0.96 8 1.68
20 0.131 0.597 0.268- 41 0.96 8 1.67
21 0.606 0.582 0.330- 54 1.00 12 1.68
22 0.627 0.499 0.466- 14 1.64 12 1.65
23 0.641 0.714 0.335- 61 0.97 13 1.67
24 0.692 0.766 0.461- 62 0.99 13 1.65
25 0.393 0.477 0.399- 10 1.75 9 1.75 11 1.77
26 0.344 0.461 0.566- 49 1.01 48 1.02 11 1.70
27 0.472 0.555 0.366- 51 1.03 50 1.09 10 1.78
28 0.593 0.369 0.455- 15 1.68 14 1.74 16 1.78
29 0.605 0.386 0.652- 69 0.93 70 0.94 16 1.81
30 0.608 0.259 0.332- 72 1.04 71 1.07 15 1.69
31 0.201 0.498 0.381- 1 1.10
32 0.221 0.578 0.347- 1 1.11
33 0.254 0.544 0.152- 17 0.98
34 0.260 0.374 0.339- 2 1.10
35 0.297 0.378 0.247- 2 1.10
36 0.238 0.380 0.229- 2 1.10
37 0.108 0.462 0.173- 3 1.10
38 0.119 0.438 0.286- 3 1.11
39 0.157 0.417 0.200- 3 1.10
40 0.172 0.585 0.104- 19 0.96
41 0.102 0.585 0.294- 20 0.96
42 0.374 0.560 0.266- 9 1.51
43 0.357 0.598 0.417- 9 1.49
44 0.472 0.420 0.413- 10 1.54
45 0.450 0.461 0.262- 10 1.47
46 0.341 0.373 0.440- 11 1.50
47 0.412 0.389 0.519- 11 1.48
48 0.312 0.476 0.555- 26 1.02
49 0.360 0.490 0.610- 26 1.01
50 0.494 0.573 0.316- 27 1.09
51 0.478 0.576 0.427- 27 1.03
52 0.643 0.640 0.564- 4 1.10
53 0.679 0.618 0.477- 4 1.10
54 0.618 0.626 0.311- 21 1.00
55 0.550 0.569 0.561- 5 1.10
56 0.527 0.545 0.459- 5 1.10
57 0.536 0.632 0.479- 5 1.13
58 0.597 0.825 0.461- 6 1.10
59 0.600 0.781 0.563- 6 1.10
60 0.566 0.751 0.475- 6 1.10
61 0.649 0.752 0.298- 23 0.97
62 0.693 0.802 0.506- 24 0.99
63 0.650 0.417 0.341- 14 1.52
64 0.677 0.401 0.493- 14 1.48
65 0.532 0.289 0.401- 15 1.50
66 0.565 0.364 0.289- 15 1.53
67 0.531 0.416 0.569- 16 1.46
68 0.551 0.297 0.575- 16 1.50
69 0.610 0.431 0.665- 29 0.93
70 0.629 0.358 0.663- 29 0.94
71 0.634 0.270 0.286- 30 1.07
72 0.618 0.220 0.374- 30 1.04
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)
0.212797010 0.527206400 0.322866660
0.264722170 0.397076930 0.273273000
0.134397250 0.456124330 0.223608080
0.646198030 0.639831560 0.490493260
0.549867910 0.580913870 0.490004150
0.597568970 0.775426190 0.490438520
0.266286470 0.490104660 0.280338340
0.166020160 0.535867200 0.241408000
0.357889020 0.539078160 0.356791460
0.447295260 0.473616710 0.358745120
0.372268400 0.422377530 0.482919720
0.607598780 0.574107640 0.441615730
0.644591560 0.725706010 0.445045610
0.638248160 0.421626460 0.439586350
0.574590940 0.320605240 0.371034030
0.567110780 0.367291020 0.562127460
0.279366850 0.524174100 0.183246000
0.305891360 0.510063710 0.351509180
0.190592150 0.561726740 0.146839120
0.130522200 0.596921240 0.267717950
0.606419650 0.582020270 0.329923620
0.627374100 0.499330620 0.466345020
0.641036330 0.713908180 0.335258460
0.692152820 0.765705370 0.461029540
0.392660620 0.476509420 0.398801220
0.343510100 0.460818580 0.566115860
0.471590220 0.554517440 0.366329080
0.592701700 0.369098770 0.455091640
0.605164990 0.386459780 0.652452120
0.607638470 0.258747620 0.332073360
0.201020990 0.498413690 0.381130350
0.220552760 0.578314730 0.346614410
0.253640900 0.543567230 0.151953290
0.259775970 0.374487650 0.339238240
0.296526900 0.378336110 0.246881150
0.238043780 0.379951630 0.228834150
0.107841690 0.462182740 0.173285860
0.118916790 0.438180700 0.286034110
0.157222260 0.416588860 0.199869920
0.172374000 0.584536370 0.103935670
0.102389860 0.585081570 0.294028030
0.374155950 0.559816650 0.265538350
0.357234470 0.598068560 0.416999900
0.472365860 0.419983550 0.412911940
0.449738230 0.460504640 0.262391600
0.341192350 0.373427440 0.440261830
0.412035380 0.388552230 0.519368660
0.311567380 0.476455460 0.554966210
0.359968520 0.490091790 0.609965240
0.494415070 0.573146290 0.315557910
0.477991250 0.576494250 0.427456450
0.643213140 0.640232870 0.563871280
0.679240460 0.618254900 0.476801590
0.618480100 0.626389690 0.310705090
0.549510410 0.568789920 0.561367840
0.527327140 0.544873310 0.458507110
0.535626320 0.632408650 0.479249880
0.596954630 0.825433900 0.460652500
0.599550690 0.780811060 0.563293740
0.565810710 0.751029820 0.474914380
0.648705690 0.751878710 0.298026790
0.692954150 0.801720690 0.506063040
0.649970500 0.416890240 0.341000940
0.677255880 0.401114690 0.493181100
0.531731310 0.289082630 0.401002840
0.565029590 0.363635800 0.288811010
0.531174080 0.416162600 0.569485820
0.551189720 0.296860210 0.575415410
0.609883790 0.431258070 0.664683380
0.629481450 0.357634450 0.663131010
0.633621100 0.269581770 0.285880780
0.617924250 0.220115140 0.373511690
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)
0.21279701 0.52720640 0.32286666
0.26472217 0.39707693 0.27327300
0.13439725 0.45612433 0.22360808
0.64619803 0.63983156 0.49049326
0.54986791 0.58091387 0.49000415
0.59756897 0.77542619 0.49043852
0.26628647 0.49010466 0.28033834
0.16602016 0.53586720 0.24140800
0.35788902 0.53907816 0.35679146
0.44729526 0.47361671 0.35874512
0.37226840 0.42237753 0.48291972
0.60759878 0.57410764 0.44161573
0.64459156 0.72570601 0.44504561
0.63824816 0.42162646 0.43958635
0.57459094 0.32060524 0.37103403
0.56711078 0.36729102 0.56212746
0.27936685 0.52417410 0.18324600
0.30589136 0.51006371 0.35150918
0.19059215 0.56172674 0.14683912
0.13052220 0.59692124 0.26771795
0.60641965 0.58202027 0.32992362
0.62737410 0.49933062 0.46634502
0.64103633 0.71390818 0.33525846
0.69215282 0.76570537 0.46102954
0.39266062 0.47650942 0.39880122
0.34351010 0.46081858 0.56611586
0.47159022 0.55451744 0.36632908
0.59270170 0.36909877 0.45509164
0.60516499 0.38645978 0.65245212
0.60763847 0.25874762 0.33207336
0.20102099 0.49841369 0.38113035
0.22055276 0.57831473 0.34661441
0.25364090 0.54356723 0.15195329
0.25977597 0.37448765 0.33923824
0.29652690 0.37833611 0.24688115
0.23804378 0.37995163 0.22883415
0.10784169 0.46218274 0.17328586
0.11891679 0.43818070 0.28603411
0.15722226 0.41658886 0.19986992
0.17237400 0.58453637 0.10393567
0.10238986 0.58508157 0.29402803
0.37415595 0.55981665 0.26553835
0.35723447 0.59806856 0.41699990
0.47236586 0.41998355 0.41291194
0.44973823 0.46050464 0.26239160
0.34119235 0.37342744 0.44026183
0.41203538 0.38855223 0.51936866
0.31156738 0.47645546 0.55496621
0.35996852 0.49009179 0.60996524
0.49441507 0.57314629 0.31555791
0.47799125 0.57649425 0.42745645
0.64321314 0.64023287 0.56387128
0.67924046 0.61825490 0.47680159
0.61848010 0.62638969 0.31070509
0.54951041 0.56878992 0.56136784
0.52732714 0.54487331 0.45850711
0.53562632 0.63240865 0.47924988
0.59695463 0.82543390 0.46065250
0.59955069 0.78081106 0.56329374
0.56581071 0.75102982 0.47491438
0.64870569 0.75187871 0.29802679
0.69295415 0.80172069 0.50606304
0.64997050 0.41689024 0.34100094
0.67725588 0.40111469 0.49318110
0.53173131 0.28908263 0.40100284
0.56502959 0.36363580 0.28881101
0.53117408 0.41616260 0.56948582
0.55118972 0.29686021 0.57541541
0.60988379 0.43125807 0.66468338
0.62948145 0.35763445 0.66313101
0.63362110 0.26958177 0.28588078
0.61792425 0.22011514 0.37351169
position of ions in cartesian coordinates (Angst):
6.38391030 10.54412800 4.84299990
7.94166510 7.94153860 4.09909500
4.03191750 9.12248660 3.35412120
19.38594090 12.79663120 7.35739890
16.49603730 11.61827740 7.35006225
17.92706910 15.50852380 7.35657780
7.98859410 9.80209320 4.20507510
4.98060480 10.71734400 3.62112000
10.73667060 10.78156320 5.35187190
13.41885780 9.47233420 5.38117680
11.16805200 8.44755060 7.24379580
18.22796340 11.48215280 6.62423595
19.33774680 14.51412020 6.67568415
19.14744480 8.43252920 6.59379525
17.23772820 6.41210480 5.56551045
17.01332340 7.34582040 8.43191190
8.38100550 10.48348200 2.74869000
9.17674080 10.20127420 5.27263770
5.71776450 11.23453480 2.20258680
3.91566600 11.93842480 4.01576925
18.19258950 11.64040540 4.94885430
18.82122300 9.98661240 6.99517530
19.23108990 14.27816360 5.02887690
20.76458460 15.31410740 6.91544310
11.77981860 9.53018840 5.98201830
10.30530300 9.21637160 8.49173790
14.14770660 11.09034880 5.49493620
17.78105100 7.38197540 6.82637460
18.15494970 7.72919560 9.78678180
18.22915410 5.17495240 4.98110040
6.03062970 9.96827380 5.71695525
6.61658280 11.56629460 5.19921615
7.60922700 10.87134460 2.27929935
7.79327910 7.48975300 5.08857360
8.89580700 7.56672220 3.70321725
7.14131340 7.59903260 3.43251225
3.23525070 9.24365480 2.59928790
3.56750370 8.76361400 4.29051165
4.71666780 8.33177720 2.99804880
5.17122000 11.69072740 1.55903505
3.07169580 11.70163140 4.41042045
11.22467850 11.19633300 3.98307525
10.71703410 11.96137120 6.25499850
14.17097580 8.39967100 6.19367910
13.49214690 9.21009280 3.93587400
10.23577050 7.46854880 6.60392745
12.36106140 7.77104460 7.79052990
9.34702140 9.52910920 8.32449315
10.79905560 9.80183580 9.14947860
14.83245210 11.46292580 4.73336865
14.33973750 11.52988500 6.41184675
19.29639420 12.80465740 8.45806920
20.37721380 12.36509800 7.15202385
18.55440300 12.52779380 4.66057635
16.48531230 11.37579840 8.42051760
15.81981420 10.89746620 6.87760665
16.06878960 12.64817300 7.18874820
17.90863890 16.50867800 6.90978750
17.98652070 15.61622120 8.44940610
16.97432130 15.02059640 7.12371570
19.46117070 15.03757420 4.47040185
20.78862450 16.03441380 7.59094560
19.49911500 8.33780480 5.11501410
20.31767640 8.02229380 7.39771650
15.95193930 5.78165260 6.01504260
16.95088770 7.27271600 4.33216515
15.93522240 8.32325200 8.54228730
16.53569160 5.93720420 8.63123115
18.29651370 8.62516140 9.97025070
18.88444350 7.15268900 9.94696515
19.00863300 5.39163540 4.28821170
18.53772750 4.40230280 5.60267535
--------------------------------------------------------------------------------------------------------
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 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. 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 2386
Maximum index for augmentation-charges 1421 (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) : 0.1450863E+04 (-0.4419417E+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 = 14626.47324375
-Hartree energ DENC = -20144.96855054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01202095
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00345680
eigenvalues EBANDS = -1100.50674497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.86337817 eV
energy without entropy = 1450.85992137 energy(sigma->0) = 1450.86222590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1217303E+04 (-0.1143481E+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 = 14626.47324375
-Hartree energ DENC = -20144.96855054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01202095
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05377946
eigenvalues EBANDS = -2317.86009487
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 233.56035093 eV
energy without entropy = 233.50657147 energy(sigma->0) = 233.54242445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5934494E+03 (-0.5899904E+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 = 14626.47324375
-Hartree energ DENC = -20144.96855054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01202095
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02413908
eigenvalues EBANDS = -2911.27982087
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.88901546 eV
energy without entropy = -359.91315453 energy(sigma->0) = -359.89706181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7231500E+02 (-0.7205944E+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 = 14626.47324375
-Hartree energ DENC = -20144.96855054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01202095
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03797185
eigenvalues EBANDS = -2983.60865493
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.20401673 eV
energy without entropy = -432.24198858 energy(sigma->0) = -432.21667401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1624656E+01 (-0.1621956E+01)
number of electron 184.0000189 magnetization
augmentation part 8.2874574 magnetization
Broyden mixing:
rms(total) = 0.42602E+01 rms(broyden)= 0.42578E+01
rms(prec ) = 0.44202E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.47324375
-Hartree energ DENC = -20144.96855054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.01202095
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03889896
eigenvalues EBANDS = -2985.23423811
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.82867280 eV
energy without entropy = -433.86757177 energy(sigma->0) = -433.84163912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4596878E+02 (-0.1473617E+02)
number of electron 184.0000157 magnetization
augmentation part 6.3940204 magnetization
Broyden mixing:
rms(total) = 0.20731E+01 rms(broyden)= 0.20723E+01
rms(prec ) = 0.21112E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1526
1.1526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.47324375
-Hartree energ DENC = -20571.99345337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.23463439
PAW double counting = 10103.86949925 -9958.36060239
entropy T*S EENTRO = 0.05251464
eigenvalues EBANDS = -2532.37743618
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.85989432 eV
energy without entropy = -387.91240896 energy(sigma->0) = -387.87739920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3383888E+01 (-0.1388979E+01)
number of electron 184.0000155 magnetization
augmentation part 6.0944898 magnetization
Broyden mixing:
rms(total) = 0.10454E+01 rms(broyden)= 0.10451E+01
rms(prec ) = 0.10708E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2846
1.2846 1.2846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.47324375
-Hartree energ DENC = -20713.46778362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.40561945
PAW double counting = 14974.17101203 -14829.38508633
entropy T*S EENTRO = 0.04273864
eigenvalues EBANDS = -2394.95745563
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.47600612 eV
energy without entropy = -384.51874477 energy(sigma->0) = -384.49025234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1442701E+01 (-0.2283613E+00)
number of electron 184.0000157 magnetization
augmentation part 6.1943445 magnetization
Broyden mixing:
rms(total) = 0.43784E+00 rms(broyden)= 0.43779E+00
rms(prec ) = 0.45639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4674
2.2665 1.0679 1.0679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.47324375
-Hartree energ DENC = -20785.43935173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.22806366
PAW double counting = 17132.78061608 -16988.19324229
entropy T*S EENTRO = 0.02698584
eigenvalues EBANDS = -2325.15132607
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03330517 eV
energy without entropy = -383.06029101 energy(sigma->0) = -383.04230045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5752560E+00 (-0.6991995E-01)
number of electron 184.0000156 magnetization
augmentation part 6.1671429 magnetization
Broyden mixing:
rms(total) = 0.95908E-01 rms(broyden)= 0.95843E-01
rms(prec ) = 0.11618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3820
2.2750 1.0231 1.0231 1.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.47324375
-Hartree energ DENC = -20869.25848258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.42947714
PAW double counting = 18842.98067958 -18698.70564105
entropy T*S EENTRO = 0.03294670
eigenvalues EBANDS = -2244.65197832
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.45804918 eV
energy without entropy = -382.49099588 energy(sigma->0) = -382.46903141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6141927E-01 (-0.1185717E-01)
number of electron 184.0000156 magnetization
augmentation part 6.1540410 magnetization
Broyden mixing:
rms(total) = 0.74270E-01 rms(broyden)= 0.74232E-01
rms(prec ) = 0.91150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3264
2.1984 1.4938 1.0683 1.0683 0.8034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.47324375
-Hartree energ DENC = -20891.84821031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.01624623
PAW double counting = 18911.72989768 -18767.41435798
entropy T*S EENTRO = 0.04538688
eigenvalues EBANDS = -2222.64054175
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.39662990 eV
energy without entropy = -382.44201678 energy(sigma->0) = -382.41175886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3027845E-01 (-0.3941588E-02)
number of electron 184.0000156 magnetization
augmentation part 6.1523687 magnetization
Broyden mixing:
rms(total) = 0.61344E-01 rms(broyden)= 0.61257E-01
rms(prec ) = 0.75937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2482
2.1508 1.7157 1.1109 1.1109 0.8427 0.5582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.47324375
-Hartree energ DENC = -20906.50001339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25390665
PAW double counting = 18895.89328668 -18751.51634585
entropy T*S EENTRO = 0.05208205
eigenvalues EBANDS = -2208.26421694
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.36635145 eV
energy without entropy = -382.41843350 energy(sigma->0) = -382.38371214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.1783635E-01 (-0.1900363E-02)
number of electron 184.0000156 magnetization
augmentation part 6.1528007 magnetization
Broyden mixing:
rms(total) = 0.33535E-01 rms(broyden)= 0.33477E-01
rms(prec ) = 0.49234E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3217
2.3430 2.3430 1.1410 1.1410 0.9418 0.8669 0.4755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14626.47324375
-Hartree energ DENC = -20917.39623378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.44609752
PAW double counting = 18895.79123709 -18751.38631495
entropy T*S EENTRO = 0.05133557
eigenvalues EBANDS = -2197.56958591
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.34851511 eV
energy without entropy = -382.39985068 energy(sigma->0) = -382.36562697
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----------------------------------------- Iteration 1( 13) ---------------------------------------