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 0.205 0.529 0.310- 31 1.10 32 1.11 8 1.86 7 1.88
2 0.257 0.398 0.261- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.127 0.458 0.211- 37 1.10 39 1.10 38 1.10 8 1.88
4 0.655 0.637 0.503- 52 1.10 53 1.10 13 1.85 12 1.89
5 0.558 0.579 0.504- 55 1.10 56 1.10 57 1.11 12 1.87
6 0.605 0.774 0.503- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.259 0.492 0.268- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.158 0.537 0.229- 20 1.67 19 1.68 1 1.86 3 1.88
9 0.350 0.541 0.344- 43 1.49 42 1.50 18 1.67 25 1.76
10 0.440 0.477 0.345- 45 1.49 44 1.50 27 1.73 25 1.75
11 0.365 0.424 0.469- 47 1.48 46 1.49 26 1.72 25 1.77
12 0.616 0.573 0.455- 22 1.65 21 1.66 5 1.87 4 1.89
13 0.653 0.724 0.458- 24 1.66 23 1.68 4 1.85 6 1.87
14 0.646 0.421 0.452- 64 1.49 63 1.52 22 1.64 28 1.74
15 0.582 0.319 0.382- 65 1.50 66 1.52 30 1.70 28 1.72
16 0.575 0.365 0.576- 67 1.48 68 1.49 28 1.77 29 1.79
17 0.272 0.525 0.170- 33 0.98 7 1.66
18 0.299 0.512 0.339- 7 1.65 9 1.67
19 0.183 0.563 0.135- 40 0.96 8 1.68
20 0.123 0.598 0.255- 41 0.97 8 1.67
21 0.614 0.581 0.345- 54 0.98 12 1.66
22 0.635 0.498 0.479- 14 1.64 12 1.65
23 0.648 0.713 0.347- 61 0.97 13 1.68
24 0.700 0.764 0.474- 62 0.98 13 1.66
25 0.385 0.478 0.386- 10 1.75 9 1.76 11 1.77
26 0.336 0.462 0.554- 49 1.01 48 1.02 11 1.72
27 0.462 0.556 0.351- 50 1.02 51 1.03 10 1.73
28 0.600 0.368 0.469- 15 1.72 14 1.74 16 1.77
29 0.612 0.385 0.665- 69 0.94 70 0.96 16 1.79
30 0.616 0.257 0.345- 72 1.03 71 1.05 15 1.70
31 0.193 0.500 0.368- 1 1.10
32 0.213 0.580 0.334- 1 1.11
33 0.246 0.545 0.139- 17 0.98
34 0.252 0.376 0.327- 2 1.10
35 0.289 0.380 0.234- 2 1.10
36 0.230 0.381 0.216- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.187- 3 1.10
40 0.165 0.586 0.091- 19 0.96
41 0.095 0.586 0.282- 20 0.97
42 0.367 0.561 0.254- 9 1.50
43 0.349 0.600 0.405- 9 1.49
44 0.464 0.424 0.398- 10 1.50
45 0.442 0.459 0.248- 10 1.49
46 0.333 0.375 0.428- 11 1.49
47 0.404 0.390 0.508- 11 1.48
48 0.304 0.478 0.543- 26 1.02
49 0.352 0.492 0.598- 26 1.01
50 0.484 0.571 0.305- 27 1.02
51 0.468 0.579 0.412- 27 1.03
52 0.651 0.639 0.576- 4 1.10
53 0.689 0.618 0.491- 4 1.10
54 0.626 0.624 0.323- 21 0.98
55 0.559 0.569 0.576- 5 1.10
56 0.536 0.543 0.472- 5 1.10
57 0.544 0.630 0.493- 5 1.11
58 0.604 0.824 0.473- 6 1.10
59 0.607 0.780 0.576- 6 1.10
60 0.573 0.750 0.487- 6 1.10
61 0.656 0.750 0.310- 23 0.97
62 0.701 0.800 0.519- 24 0.98
63 0.658 0.416 0.354- 14 1.52
64 0.685 0.400 0.506- 14 1.49
65 0.539 0.287 0.414- 15 1.50
66 0.573 0.362 0.301- 15 1.52
67 0.539 0.415 0.582- 16 1.48
68 0.559 0.296 0.588- 16 1.49
69 0.618 0.430 0.677- 29 0.94
70 0.637 0.356 0.675- 29 0.96
71 0.641 0.268 0.299- 30 1.05
72 0.626 0.219 0.386- 30 1.03
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)
0.205084230 0.528663550 0.310259810
0.257077580 0.398410730 0.260812560
0.126875720 0.457506930 0.210969600
0.655139450 0.637459900 0.502947310
0.558422710 0.579323800 0.503728700
0.605265940 0.774115490 0.502733670
0.258859020 0.491684280 0.268006290
0.158430730 0.537306860 0.229049790
0.350490070 0.541185640 0.344022330
0.439750090 0.476564290 0.344665560
0.364778900 0.423513710 0.469218640
0.615561560 0.573139830 0.454655210
0.652690620 0.723700820 0.458090340
0.645661250 0.420697310 0.451885170
0.581647960 0.319040890 0.382231550
0.575411230 0.365420280 0.575511420
0.271735050 0.525406950 0.170449750
0.298592650 0.511699760 0.338955300
0.182953120 0.563207970 0.134591620
0.122947150 0.598359620 0.255398140
0.613619220 0.581391800 0.344653880
0.635123790 0.498358360 0.479216830
0.648480220 0.713037320 0.347322390
0.700263830 0.764484490 0.473668340
0.385278200 0.477610780 0.385583360
0.335794550 0.461834730 0.553771380
0.461714240 0.556491710 0.351104960
0.600390120 0.368144940 0.468833140
0.612345630 0.384870490 0.665200760
0.615681070 0.256937780 0.344698400
0.193454360 0.499769590 0.368420480
0.212920880 0.579644110 0.333989310
0.245944780 0.544959110 0.139393770
0.252010320 0.375827650 0.326784530
0.288832190 0.379513680 0.234145240
0.230336830 0.381437930 0.216295610
0.100248560 0.463566830 0.160947240
0.111424770 0.439755160 0.273346830
0.149370500 0.417649070 0.187405890
0.164614230 0.585982120 0.091435040
0.094696250 0.586155890 0.281601500
0.366885840 0.560877230 0.253510290
0.349339450 0.599835340 0.405182380
0.463733090 0.424086070 0.397914780
0.441750490 0.459273840 0.247915400
0.333253240 0.374638670 0.428314350
0.404103490 0.389714840 0.507633550
0.303962900 0.478286940 0.543189060
0.351872240 0.491713950 0.597636770
0.484438130 0.571115390 0.304910880
0.467651920 0.578532070 0.411879660
0.650981510 0.638667480 0.575997680
0.688990050 0.617949150 0.490627790
0.625714200 0.624133690 0.323474280
0.558789600 0.569280460 0.575722420
0.536183180 0.542633650 0.471867140
0.544043670 0.629582630 0.493087140
0.604387260 0.824452770 0.473280840
0.607238410 0.779551400 0.575623320
0.573263410 0.750003300 0.487398390
0.656420580 0.750382170 0.309754830
0.700770870 0.800315480 0.518613450
0.657598540 0.415563740 0.353670190
0.685125420 0.400081810 0.506112660
0.539146970 0.287014340 0.413542210
0.572690770 0.362289890 0.300863360
0.538924000 0.414730670 0.581776960
0.558725870 0.295803540 0.587601110
0.617641700 0.430347330 0.677081720
0.637259770 0.355915420 0.675253290
0.641194080 0.268037950 0.298635740
0.625677610 0.218659580 0.385734780
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)
0.20508423 0.52866355 0.31025981
0.25707758 0.39841073 0.26081256
0.12687572 0.45750693 0.21096960
0.65513945 0.63745990 0.50294731
0.55842271 0.57932380 0.50372870
0.60526594 0.77411549 0.50273367
0.25885902 0.49168428 0.26800629
0.15843073 0.53730686 0.22904979
0.35049007 0.54118564 0.34402233
0.43975009 0.47656429 0.34466556
0.36477890 0.42351371 0.46921864
0.61556156 0.57313983 0.45465521
0.65269062 0.72370082 0.45809034
0.64566125 0.42069731 0.45188517
0.58164796 0.31904089 0.38223155
0.57541123 0.36542028 0.57551142
0.27173505 0.52540695 0.17044975
0.29859265 0.51169976 0.33895530
0.18295312 0.56320797 0.13459162
0.12294715 0.59835962 0.25539814
0.61361922 0.58139180 0.34465388
0.63512379 0.49835836 0.47921683
0.64848022 0.71303732 0.34732239
0.70026383 0.76448449 0.47366834
0.38527820 0.47761078 0.38558336
0.33579455 0.46183473 0.55377138
0.46171424 0.55649171 0.35110496
0.60039012 0.36814494 0.46883314
0.61234563 0.38487049 0.66520076
0.61568107 0.25693778 0.34469840
0.19345436 0.49976959 0.36842048
0.21292088 0.57964411 0.33398931
0.24594478 0.54495911 0.13939377
0.25201032 0.37582765 0.32678453
0.28883219 0.37951368 0.23414524
0.23033683 0.38143793 0.21629561
0.10024856 0.46356683 0.16094724
0.11142477 0.43975516 0.27334683
0.14937050 0.41764907 0.18740589
0.16461423 0.58598212 0.09143504
0.09469625 0.58615589 0.28160150
0.36688584 0.56087723 0.25351029
0.34933945 0.59983534 0.40518238
0.46373309 0.42408607 0.39791478
0.44175049 0.45927384 0.24791540
0.33325324 0.37463867 0.42831435
0.40410349 0.38971484 0.50763355
0.30396290 0.47828694 0.54318906
0.35187224 0.49171395 0.59763677
0.48443813 0.57111539 0.30491088
0.46765192 0.57853207 0.41187966
0.65098151 0.63866748 0.57599768
0.68899005 0.61794915 0.49062779
0.62571420 0.62413369 0.32347428
0.55878960 0.56928046 0.57572242
0.53618318 0.54263365 0.47186714
0.54404367 0.62958263 0.49308714
0.60438726 0.82445277 0.47328084
0.60723841 0.77955140 0.57562332
0.57326341 0.75000330 0.48739839
0.65642058 0.75038217 0.30975483
0.70077087 0.80031548 0.51861345
0.65759854 0.41556374 0.35367019
0.68512542 0.40008181 0.50611266
0.53914697 0.28701434 0.41354221
0.57269077 0.36228989 0.30086336
0.53892400 0.41473067 0.58177696
0.55872587 0.29580354 0.58760111
0.61764170 0.43034733 0.67708172
0.63725977 0.35591542 0.67525329
0.64119408 0.26803795 0.29863574
0.62567761 0.21865958 0.38573478
position of ions in cartesian coordinates (Angst):
6.15252690 10.57327100 4.65389715
7.71232740 7.96821460 3.91218840
3.80627160 9.15013860 3.16454400
19.65418350 12.74919800 7.54420965
16.75268130 11.58647600 7.55593050
18.15797820 15.48230980 7.54100505
7.76577060 9.83368560 4.02009435
4.75292190 10.74613720 3.43574685
10.51470210 10.82371280 5.16033495
13.19250270 9.53128580 5.16998340
10.94336700 8.47027420 7.03827960
18.46684680 11.46279660 6.81982815
19.58071860 14.47401640 6.87135510
19.36983750 8.41394620 6.77827755
17.44943880 6.38081780 5.73347325
17.26233690 7.30840560 8.63267130
8.15205150 10.50813900 2.55674625
8.95777950 10.23399520 5.08432950
5.48859360 11.26415940 2.01887430
3.68841450 11.96719240 3.83097210
18.40857660 11.62783600 5.16980820
19.05371370 9.96716720 7.18825245
19.45440660 14.26074640 5.20983585
21.00791490 15.28968980 7.10502510
11.55834600 9.55221560 5.78375040
10.07383650 9.23669460 8.30657070
13.85142720 11.12983420 5.26657440
18.01170360 7.36289880 7.03249710
18.37036890 7.69740980 9.97801140
18.47043210 5.13875560 5.17047600
5.80363080 9.99539180 5.52630720
6.38762640 11.59288220 5.00983965
7.37834340 10.89918220 2.09090655
7.56030960 7.51655300 4.90176795
8.66496570 7.59027360 3.51217860
6.91010490 7.62875860 3.24443415
3.00745680 9.27133660 2.41420860
3.34274310 8.79510320 4.10020245
4.48111500 8.35298140 2.81108835
4.93842690 11.71964240 1.37152560
2.84088750 11.72311780 4.22402250
11.00657520 11.21754460 3.80265435
10.48018350 11.99670680 6.07773570
13.91199270 8.48172140 5.96872170
13.25251470 9.18547680 3.71873100
9.99759720 7.49277340 6.42471525
12.12310470 7.79429680 7.61450325
9.11888700 9.56573880 8.14783590
10.55616720 9.83427900 8.96455155
14.53314390 11.42230780 4.57366320
14.02955760 11.57064140 6.17819490
19.52944530 12.77334960 8.63996520
20.66970150 12.35898300 7.35941685
18.77142600 12.48267380 4.85211420
16.76368800 11.38560920 8.63583630
16.08549540 10.85267300 7.07800710
16.32131010 12.59165260 7.39630710
18.13161780 16.48905540 7.09921260
18.21715230 15.59102800 8.63434980
17.19790230 15.00006600 7.31097585
19.69261740 15.00764340 4.64632245
21.02312610 16.00630960 7.77920175
19.72795620 8.31127480 5.30505285
20.55376260 8.00163620 7.59168990
16.17440910 5.74028680 6.20313315
17.18072310 7.24579780 4.51295040
16.16772000 8.29461340 8.72665440
16.76177610 5.91607080 8.81401665
18.52925100 8.60694660 10.15622580
19.11779310 7.11830840 10.12879935
19.23582240 5.36075900 4.47953610
18.77032830 4.37319160 5.78602170
--------------------------------------------------------------------------------------------------------
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 563002. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7970. 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 2380
Maximum index for augmentation-charges 1431 (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) : 0.1449750E+04 (-0.4419519E+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 = 13990.94110458
-Hartree energ DENC = -19507.48419661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.81406041
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00557419
eigenvalues EBANDS = -1103.37666058
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.74983418 eV
energy without entropy = 1449.74425999 energy(sigma->0) = 1449.74797611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1224679E+04 (-0.1148196E+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 = 13990.94110458
-Hartree energ DENC = -19507.48419661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.81406041
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05724881
eigenvalues EBANDS = -2328.10772141
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.07044797 eV
energy without entropy = 225.01319916 energy(sigma->0) = 225.05136503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5879511E+03 (-0.5847097E+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 = 13990.94110458
-Hartree energ DENC = -19507.48419661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.81406041
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03044223
eigenvalues EBANDS = -2916.03203747
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.88067467 eV
energy without entropy = -362.91111690 energy(sigma->0) = -362.89082208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7047457E+02 (-0.7024723E+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 = 13990.94110458
-Hartree energ DENC = -19507.48419661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.81406041
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04302745
eigenvalues EBANDS = -2986.51919014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.35524213 eV
energy without entropy = -433.39826958 energy(sigma->0) = -433.36958461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1564351E+01 (-0.1561582E+01)
number of electron 184.0000013 magnetization
augmentation part 8.3070410 magnetization
Broyden mixing:
rms(total) = 0.42683E+01 rms(broyden)= 0.42658E+01
rms(prec ) = 0.44289E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.94110458
-Hartree energ DENC = -19507.48419661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.81406041
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04343672
eigenvalues EBANDS = -2988.08395001
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.91959272 eV
energy without entropy = -434.96302944 energy(sigma->0) = -434.93407163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4623893E+02 (-0.1487922E+02)
number of electron 184.0000009 magnetization
augmentation part 6.4040769 magnetization
Broyden mixing:
rms(total) = 0.20811E+01 rms(broyden)= 0.20803E+01
rms(prec ) = 0.21195E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1488
1.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.94110458
-Hartree energ DENC = -19936.66514479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.19043023
PAW double counting = 10111.61792729 -9966.13579290
entropy T*S EENTRO = 0.05083024
eigenvalues EBANDS = -2532.92172501
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.68066476 eV
energy without entropy = -388.73149500 energy(sigma->0) = -388.69760818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3454243E+01 (-0.1354379E+01)
number of electron 184.0000007 magnetization
augmentation part 6.1119524 magnetization
Broyden mixing:
rms(total) = 0.10436E+01 rms(broyden)= 0.10433E+01
rms(prec ) = 0.10688E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2832
1.2832 1.2832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.94110458
-Hartree energ DENC = -20079.21509826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.39551717
PAW double counting = 14980.81022329 -14836.04849051
entropy T*S EENTRO = 0.03858513
eigenvalues EBANDS = -2394.38996898
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.22642198 eV
energy without entropy = -385.26500711 energy(sigma->0) = -385.23928369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1452137E+01 (-0.2189609E+00)
number of electron 184.0000007 magnetization
augmentation part 6.2025731 magnetization
Broyden mixing:
rms(total) = 0.44305E+00 rms(broyden)= 0.44296E+00
rms(prec ) = 0.46280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4585
2.2360 1.0698 1.0698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.94110458
-Hartree energ DENC = -20151.86782140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.36278340
PAW double counting = 17171.71620785 -17027.17233342
entropy T*S EENTRO = 0.04378880
eigenvalues EBANDS = -2324.03972014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.77428473 eV
energy without entropy = -383.81807353 energy(sigma->0) = -383.78888100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.5629087E+00 (-0.1418954E+00)
number of electron 184.0000008 magnetization
augmentation part 6.1826233 magnetization
Broyden mixing:
rms(total) = 0.12484E+00 rms(broyden)= 0.12470E+00
rms(prec ) = 0.14321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3191
2.2975 1.0494 0.9648 0.9648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.94110458
-Hartree energ DENC = -20233.07645305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.43176282
PAW double counting = 18813.76972053 -18669.52057311
entropy T*S EENTRO = 0.03744024
eigenvalues EBANDS = -2246.03608368
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.21137607 eV
energy without entropy = -383.24881631 energy(sigma->0) = -383.22385615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.6594462E-01 (-0.1696681E-01)
number of electron 184.0000007 magnetization
augmentation part 6.1678986 magnetization
Broyden mixing:
rms(total) = 0.10098E+00 rms(broyden)= 0.10084E+00
rms(prec ) = 0.11711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2065
2.3028 1.1411 0.9731 0.8079 0.8079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.94110458
-Hartree energ DENC = -20253.10970007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.04724796
PAW double counting = 18937.08309078 -18792.81657277
entropy T*S EENTRO = 0.04238200
eigenvalues EBANDS = -2226.57468952
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.14543144 eV
energy without entropy = -383.18781345 energy(sigma->0) = -383.15955878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1916407E-01 (-0.1968387E-01)
number of electron 184.0000008 magnetization
augmentation part 6.1661582 magnetization
Broyden mixing:
rms(total) = 0.78977E-01 rms(broyden)= 0.78815E-01
rms(prec ) = 0.94823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
2.2097 1.4563 1.0886 1.0886 0.8344 0.4573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.94110458
-Hartree energ DENC = -20261.72529308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.22004135
PAW double counting = 18948.50731348 -18804.21070271
entropy T*S EENTRO = 0.04054937
eigenvalues EBANDS = -2218.14098595
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12626737 eV
energy without entropy = -383.16681674 energy(sigma->0) = -383.13978383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3139906E-01 (-0.3905464E-02)
number of electron 184.0000008 magnetization
augmentation part 6.1680537 magnetization
Broyden mixing:
rms(total) = 0.54378E-01 rms(broyden)= 0.54312E-01
rms(prec ) = 0.69096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1607
2.1286 1.7695 1.1482 1.1482 0.8867 0.5220 0.5220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13990.94110458
-Hartree energ DENC = -20277.12121880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45864425
PAW double counting = 18925.58597404 -18781.22818913
entropy T*S EENTRO = 0.05235037
eigenvalues EBANDS = -2203.02523923
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.09486832 eV
energy without entropy = -383.14721869 energy(sigma->0) = -383.11231844
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----------------------------------------- Iteration 1( 13) ---------------------------------------