iterations/neb0_image07_iter64_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 11:24:39
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 0.222 0.526 0.337- 31 1.10 32 1.10 8 1.84 7 1.87
2 0.275 0.395 0.290- 34 1.10 35 1.10 36 1.10 7 1.86
3 0.144 0.454 0.239- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.654 0.644 0.475- 53 1.10 52 1.11 13 1.89 12 1.90
5 0.565 0.581 0.525- 55 1.07 57 1.09 56 1.12 12 1.85
6 0.589 0.775 0.474- 59 1.10 60 1.10 58 1.11 13 1.91
7 0.274 0.488 0.295- 18 1.65 17 1.65 2 1.86 1 1.87
8 0.175 0.535 0.257- 20 1.66 19 1.67 1 1.84 3 1.87
9 0.362 0.535 0.370- 42 1.49 43 1.50 18 1.62 25 1.74
10 0.443 0.468 0.341- 44 1.48 45 1.53 25 1.72 27 1.75
11 0.380 0.418 0.495- 46 1.48 47 1.49 26 1.73 25 1.76
12 0.612 0.578 0.443- 22 1.64 21 1.67 5 1.85 4 1.90
13 0.640 0.730 0.429- 24 1.67 23 1.68 4 1.89 6 1.91
14 0.631 0.423 0.424- 64 1.48 63 1.50 22 1.64 28 1.75
15 0.564 0.323 0.353- 65 1.50 66 1.50 30 1.72 28 1.78
16 0.559 0.368 0.548- 67 1.48 68 1.50 29 1.75 28 1.76
17 0.288 0.518 0.196- 33 0.98 7 1.65
18 0.310 0.514 0.371- 9 1.62 7 1.65
19 0.200 0.562 0.164- 40 0.98 8 1.67
20 0.140 0.595 0.286- 41 0.97 8 1.66
21 0.589 0.590 0.342- 54 0.98 12 1.67
22 0.631 0.502 0.452- 14 1.64 12 1.64
23 0.633 0.718 0.319- 61 0.97 13 1.68
24 0.684 0.780 0.439- 62 0.96 13 1.67
25 0.394 0.467 0.402- 10 1.72 9 1.74 11 1.76
26 0.353 0.458 0.581- 48 1.01 49 1.02 11 1.73
27 0.444 0.554 0.315- 51 0.96 50 1.06 10 1.75
28 0.584 0.374 0.442- 14 1.75 16 1.76 15 1.78
29 0.596 0.386 0.635- 69 1.01 70 1.01 16 1.75
30 0.598 0.260 0.314- 72 1.02 71 1.02 15 1.72
31 0.211 0.497 0.396- 1 1.10
32 0.231 0.576 0.361- 1 1.10
33 0.264 0.542 0.166- 17 0.98
34 0.269 0.372 0.356- 2 1.10
35 0.306 0.376 0.264- 2 1.10
36 0.248 0.378 0.245- 2 1.10
37 0.118 0.461 0.189- 3 1.10
38 0.129 0.438 0.302- 3 1.10
39 0.167 0.414 0.216- 3 1.10
40 0.181 0.584 0.120- 19 0.98
41 0.112 0.580 0.312- 20 0.97
42 0.376 0.556 0.279- 9 1.49
43 0.368 0.594 0.432- 9 1.50
44 0.481 0.449 0.400- 10 1.48
45 0.447 0.423 0.260- 10 1.53
46 0.349 0.365 0.465- 11 1.48
47 0.421 0.387 0.535- 11 1.49
48 0.321 0.475 0.573- 26 1.01
49 0.369 0.488 0.626- 26 1.02
50 0.477 0.572 0.317- 27 1.06
51 0.425 0.588 0.341- 27 0.96
52 0.647 0.647 0.548- 4 1.11
53 0.691 0.639 0.472- 4 1.10
54 0.602 0.624 0.303- 21 0.98
55 0.574 0.598 0.591- 5 1.07
56 0.553 0.528 0.528- 5 1.12
57 0.537 0.610 0.497- 5 1.09
58 0.588 0.826 0.444- 6 1.11
59 0.590 0.783 0.546- 6 1.10
60 0.557 0.752 0.458- 6 1.10
61 0.638 0.754 0.278- 23 0.97
62 0.684 0.809 0.491- 24 0.96
63 0.640 0.417 0.326- 14 1.50
64 0.670 0.398 0.478- 14 1.48
65 0.522 0.290 0.386- 15 1.50
66 0.555 0.366 0.273- 15 1.50
67 0.523 0.417 0.560- 16 1.48
68 0.542 0.298 0.559- 16 1.50
69 0.600 0.435 0.652- 29 1.01
70 0.623 0.358 0.649- 29 1.01
71 0.622 0.271 0.269- 30 1.02
72 0.607 0.221 0.353- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.221652400 0.525800070 0.337050260
0.274542420 0.394910210 0.290409590
0.144452120 0.454498800 0.239148950
0.654269130 0.644456260 0.475238810
0.565241980 0.581226870 0.524545650
0.589400100 0.775445070 0.473786440
0.274493060 0.488036540 0.294998990
0.175326940 0.534648140 0.257076160
0.362246330 0.535316920 0.370244150
0.443028650 0.468216750 0.341155140
0.379887360 0.417640760 0.495039960
0.611609790 0.578264140 0.443088780
0.640378380 0.729712990 0.428537380
0.631412130 0.422625300 0.423971320
0.563731570 0.322835950 0.353191610
0.559320050 0.367529410 0.547673670
0.288117080 0.517930720 0.196009090
0.310018810 0.513873990 0.371243930
0.200016730 0.562036690 0.163919020
0.139792910 0.594511290 0.286458250
0.588764810 0.589563680 0.342334400
0.630834200 0.501729000 0.451741140
0.632736900 0.717694700 0.318928610
0.684200410 0.780438400 0.439221540
0.394308850 0.466795790 0.402129370
0.352836380 0.457690240 0.581373080
0.444213670 0.553676800 0.315461590
0.583847260 0.373860740 0.441519810
0.595649940 0.386162870 0.635124530
0.597681460 0.259778360 0.313937940
0.210982740 0.497316610 0.396146150
0.231047600 0.576041790 0.360967050
0.263757520 0.541560820 0.166099440
0.269225160 0.371710820 0.356007260
0.306289720 0.375921170 0.263724660
0.247945090 0.377697550 0.245245320
0.117932300 0.460721840 0.189176510
0.128913400 0.437531480 0.301755800
0.166654710 0.414232480 0.216167940
0.181037260 0.583892020 0.119783270
0.111608960 0.580431800 0.312377710
0.376157230 0.556112800 0.279271110
0.368274940 0.593615780 0.432315520
0.480640570 0.448565460 0.399908540
0.446863900 0.422584840 0.259610700
0.348544190 0.365170550 0.464964990
0.420638980 0.387200820 0.534595610
0.321326660 0.474706400 0.572615970
0.368543070 0.488091390 0.625746150
0.477252990 0.571791020 0.316947060
0.425321040 0.587565720 0.340781990
0.647166000 0.647023860 0.547615250
0.690706530 0.638657270 0.471814450
0.601619850 0.623823530 0.303355990
0.573827190 0.597720740 0.590554940
0.552820990 0.528232150 0.527948470
0.537412520 0.609572760 0.496597690
0.587727690 0.826044260 0.444309480
0.590296810 0.782712250 0.546481850
0.556946230 0.752195740 0.458443420
0.638302820 0.753856390 0.277521800
0.684374870 0.809070710 0.490549080
0.640167880 0.416540980 0.325990980
0.669534290 0.397921700 0.477827210
0.521908120 0.290261710 0.385792000
0.555223000 0.365759370 0.272924240
0.522725990 0.416609700 0.560328490
0.541859430 0.297946350 0.559355750
0.600237700 0.434682880 0.651520820
0.622820990 0.358179050 0.649435540
0.622269160 0.270531410 0.269363260
0.606759900 0.220589440 0.353309310
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)
0.22165240 0.52580007 0.33705026
0.27454242 0.39491021 0.29040959
0.14445212 0.45449880 0.23914895
0.65426913 0.64445626 0.47523881
0.56524198 0.58122687 0.52454565
0.58940010 0.77544507 0.47378644
0.27449306 0.48803654 0.29499899
0.17532694 0.53464814 0.25707616
0.36224633 0.53531692 0.37024415
0.44302865 0.46821675 0.34115514
0.37988736 0.41764076 0.49503996
0.61160979 0.57826414 0.44308878
0.64037838 0.72971299 0.42853738
0.63141213 0.42262530 0.42397132
0.56373157 0.32283595 0.35319161
0.55932005 0.36752941 0.54767367
0.28811708 0.51793072 0.19600909
0.31001881 0.51387399 0.37124393
0.20001673 0.56203669 0.16391902
0.13979291 0.59451129 0.28645825
0.58876481 0.58956368 0.34233440
0.63083420 0.50172900 0.45174114
0.63273690 0.71769470 0.31892861
0.68420041 0.78043840 0.43922154
0.39430885 0.46679579 0.40212937
0.35283638 0.45769024 0.58137308
0.44421367 0.55367680 0.31546159
0.58384726 0.37386074 0.44151981
0.59564994 0.38616287 0.63512453
0.59768146 0.25977836 0.31393794
0.21098274 0.49731661 0.39614615
0.23104760 0.57604179 0.36096705
0.26375752 0.54156082 0.16609944
0.26922516 0.37171082 0.35600726
0.30628972 0.37592117 0.26372466
0.24794509 0.37769755 0.24524532
0.11793230 0.46072184 0.18917651
0.12891340 0.43753148 0.30175580
0.16665471 0.41423248 0.21616794
0.18103726 0.58389202 0.11978327
0.11160896 0.58043180 0.31237771
0.37615723 0.55611280 0.27927111
0.36827494 0.59361578 0.43231552
0.48064057 0.44856546 0.39990854
0.44686390 0.42258484 0.25961070
0.34854419 0.36517055 0.46496499
0.42063898 0.38720082 0.53459561
0.32132666 0.47470640 0.57261597
0.36854307 0.48809139 0.62574615
0.47725299 0.57179102 0.31694706
0.42532104 0.58756572 0.34078199
0.64716600 0.64702386 0.54761525
0.69070653 0.63865727 0.47181445
0.60161985 0.62382353 0.30335599
0.57382719 0.59772074 0.59055494
0.55282099 0.52823215 0.52794847
0.53741252 0.60957276 0.49659769
0.58772769 0.82604426 0.44430948
0.59029681 0.78271225 0.54648185
0.55694623 0.75219574 0.45844342
0.63830282 0.75385639 0.27752180
0.68437487 0.80907071 0.49054908
0.64016788 0.41654098 0.32599098
0.66953429 0.39792170 0.47782721
0.52190812 0.29026171 0.38579200
0.55522300 0.36575937 0.27292424
0.52272599 0.41660970 0.56032849
0.54185943 0.29794635 0.55935575
0.60023770 0.43468288 0.65152082
0.62282099 0.35817905 0.64943554
0.62226916 0.27053141 0.26936326
0.60675990 0.22058944 0.35330931
position of ions in cartesian coordinates (Angst):
6.64957200 10.51600140 5.05575390
8.23627260 7.89820420 4.35614385
4.33356360 9.08997600 3.58723425
19.62807390 12.88912520 7.12858215
16.95725940 11.62453740 7.86818475
17.68200300 15.50890140 7.10679660
8.23479180 9.76073080 4.42498485
5.25980820 10.69296280 3.85614240
10.86738990 10.70633840 5.55366225
13.29085950 9.36433500 5.11732710
11.39662080 8.35281520 7.42559940
18.34829370 11.56528280 6.64633170
19.21135140 14.59425980 6.42806070
18.94236390 8.45250600 6.35956980
16.91194710 6.45671900 5.29787415
16.77960150 7.35058820 8.21510505
8.64351240 10.35861440 2.94013635
9.30056430 10.27747980 5.56865895
6.00050190 11.24073380 2.45878530
4.19378730 11.89022580 4.29687375
17.66294430 11.79127360 5.13501600
18.92502600 10.03458000 6.77611710
18.98210700 14.35389400 4.78392915
20.52601230 15.60876800 6.58832310
11.82926550 9.33591580 6.03194055
10.58509140 9.15380480 8.72059620
13.32641010 11.07353600 4.73192385
17.51541780 7.47721480 6.62279715
17.86949820 7.72325740 9.52686795
17.93044380 5.19556720 4.70906910
6.32948220 9.94633220 5.94219225
6.93142800 11.52083580 5.41450575
7.91272560 10.83121640 2.49149160
8.07675480 7.43421640 5.34010890
9.18869160 7.51842340 3.95586990
7.43835270 7.55395100 3.67867980
3.53796900 9.21443680 2.83764765
3.86740200 8.75062960 4.52633700
4.99964130 8.28464960 3.24251910
5.43111780 11.67784040 1.79674905
3.34826880 11.60863600 4.68566565
11.28471690 11.12225600 4.18906665
11.04824820 11.87231560 6.48473280
14.41921710 8.97130920 5.99862810
13.40591700 8.45169680 3.89416050
10.45632570 7.30341100 6.97447485
12.61916940 7.74401640 8.01893415
9.63979980 9.49412800 8.58923955
11.05629210 9.76182780 9.38619225
14.31758970 11.43582040 4.75420590
12.75963120 11.75131440 5.11172985
19.41498000 12.94047720 8.21422875
20.72119590 12.77314540 7.07721675
18.04859550 12.47647060 4.55033985
17.21481570 11.95441480 8.85832410
16.58462970 10.56464300 7.91922705
16.12237560 12.19145520 7.44896535
17.63183070 16.52088520 6.66464220
17.70890430 15.65424500 8.19722775
16.70838690 15.04391480 6.87665130
19.14908460 15.07712780 4.16282700
20.53124610 16.18141420 7.35823620
19.20503640 8.33081960 4.88986470
20.08602870 7.95843400 7.16740815
15.65724360 5.80523420 5.78688000
16.65669000 7.31518740 4.09386360
15.68177970 8.33219400 8.40492735
16.25578290 5.95892700 8.39033625
18.00713100 8.69365760 9.77281230
18.68462970 7.16358100 9.74153310
18.66807480 5.41062820 4.04044890
18.20279700 4.41178880 5.29963965
--------------------------------------------------------------------------------------------------------
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 563021. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. 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 2396
Maximum index for augmentation-charges 1422 (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) : 0.1449647E+04 (-0.4423708E+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 = 14986.77897484
-Hartree energ DENC = -20500.82386637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.33157524
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00433450
eigenvalues EBANDS = -1106.49405727
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.64691312 eV
energy without entropy = 1449.64257863 energy(sigma->0) = 1449.64546829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1218509E+04 (-0.1142435E+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 = 14986.77897484
-Hartree energ DENC = -20500.82386637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.33157524
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03950334
eigenvalues EBANDS = -2325.03834729
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.13779194 eV
energy without entropy = 231.09828860 energy(sigma->0) = 231.12462416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) :-0.5944108E+03 (-0.5910004E+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 = 14986.77897484
-Hartree energ DENC = -20500.82386637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.33157524
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01859537
eigenvalues EBANDS = -2919.42824622
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.27301496 eV
energy without entropy = -363.29161033 energy(sigma->0) = -363.27921342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6868421E+02 (-0.6841205E+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 = 14986.77897484
-Hartree energ DENC = -20500.82386637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.33157524
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01205009
eigenvalues EBANDS = -2988.10591587
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.95722989 eV
energy without entropy = -431.96927998 energy(sigma->0) = -431.96124658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1517235E+01 (-0.1514719E+01)
number of electron 184.0000074 magnetization
augmentation part 8.3025519 magnetization
Broyden mixing:
rms(total) = 0.42734E+01 rms(broyden)= 0.42709E+01
rms(prec ) = 0.44337E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14986.77897484
-Hartree energ DENC = -20500.82386637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.33157524
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01205797
eigenvalues EBANDS = -2989.62315855
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.47446469 eV
energy without entropy = -433.48652266 energy(sigma->0) = -433.47848401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4611610E+02 (-0.1502768E+02)
number of electron 184.0000065 magnetization
augmentation part 6.3936993 magnetization
Broyden mixing:
rms(total) = 0.20899E+01 rms(broyden)= 0.20891E+01
rms(prec ) = 0.21276E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1473
1.1473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14986.77897484
-Hartree energ DENC = -20930.32207484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.63899930
PAW double counting = 10126.99403685 -9981.50337947
entropy T*S EENTRO = 0.04844504
eigenvalues EBANDS = -2534.23507219
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.35836488 eV
energy without entropy = -387.40680992 energy(sigma->0) = -387.37451322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3429482E+01 (-0.1290776E+01)
number of electron 184.0000065 magnetization
augmentation part 6.1037643 magnetization
Broyden mixing:
rms(total) = 0.10436E+01 rms(broyden)= 0.10434E+01
rms(prec ) = 0.10692E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2811
1.2811 1.2811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14986.77897484
-Hartree energ DENC = -21071.11442888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.74946843
PAW double counting = 15031.58279192 -14886.80149274
entropy T*S EENTRO = 0.04714434
eigenvalues EBANDS = -2397.41304659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.92888309 eV
energy without entropy = -383.97602743 energy(sigma->0) = -383.94459787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1433165E+01 (-0.2305793E+00)
number of electron 184.0000064 magnetization
augmentation part 6.1949024 magnetization
Broyden mixing:
rms(total) = 0.43529E+00 rms(broyden)= 0.43524E+00
rms(prec ) = 0.45390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4651
2.2599 1.0677 1.0677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14986.77897484
-Hartree energ DENC = -21145.42269456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.67696926
PAW double counting = 17220.88387749 -17076.31924991
entropy T*S EENTRO = 0.01891609
eigenvalues EBANDS = -2325.35421680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.49571800 eV
energy without entropy = -382.51463410 energy(sigma->0) = -382.50202337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5744813E+00 (-0.6762645E-01)
number of electron 184.0000064 magnetization
augmentation part 6.1673848 magnetization
Broyden mixing:
rms(total) = 0.93111E-01 rms(broyden)= 0.93046E-01
rms(prec ) = 0.11374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3838
2.2841 1.0165 1.0165 1.2181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14986.77897484
-Hartree energ DENC = -21229.34910118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.84177767
PAW double counting = 18913.48336909 -18769.22386083
entropy T*S EENTRO = 0.01368379
eigenvalues EBANDS = -2244.70778570
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.92123674 eV
energy without entropy = -381.93492053 energy(sigma->0) = -381.92579800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.6061363E-01 (-0.1034468E-01)
number of electron 184.0000064 magnetization
augmentation part 6.1550918 magnetization
Broyden mixing:
rms(total) = 0.67498E-01 rms(broyden)= 0.67481E-01
rms(prec ) = 0.84427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3838
2.1906 1.5971 1.1100 1.1100 0.9115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14986.77897484
-Hartree energ DENC = -21252.71446217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.45179214
PAW double counting = 18991.77798930 -18847.47780588
entropy T*S EENTRO = 0.01405986
eigenvalues EBANDS = -2221.93287679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.86062311 eV
energy without entropy = -381.87468297 energy(sigma->0) = -381.86530973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3427142E-01 (-0.1762763E-02)
number of electron 184.0000064 magnetization
augmentation part 6.1560361 magnetization
Broyden mixing:
rms(total) = 0.35023E-01 rms(broyden)= 0.35018E-01
rms(prec ) = 0.52332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4861
2.3935 2.3935 0.9776 0.9776 1.0873 1.0873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14986.77897484
-Hartree energ DENC = -21272.71539888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.76637984
PAW double counting = 18969.02470427 -18824.64449364
entropy T*S EENTRO = 0.01306321
eigenvalues EBANDS = -2202.29128692
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.82635169 eV
energy without entropy = -381.83941490 energy(sigma->0) = -381.83070609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2250125E-01 (-0.1696581E-02)
number of electron 184.0000064 magnetization
augmentation part 6.1525017 magnetization
Broyden mixing:
rms(total) = 0.19818E-01 rms(broyden)= 0.19814E-01
rms(prec ) = 0.32849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5501
2.9933 2.5253 0.9646 1.1317 1.1317 1.0520 1.0520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14986.77897484
-Hartree energ DENC = -21297.37591848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.20258237
PAW double counting = 18962.80240574 -18818.37190018
entropy T*S EENTRO = 0.01236516
eigenvalues EBANDS = -2178.09406548
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.80385044 eV
energy without entropy = -381.81621560 energy(sigma->0) = -381.80797216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4451656E-03 (-0.1709648E-02)
number of electron 184.0000064 magnetization
augmentation part 6.1489381 magnetization
Broyden mixing:
rms(total) = 0.14169E-01 rms(broyden)= 0.14162E-01
rms(prec ) = 0.21861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5332
3.2477 2.4991 1.2985 1.2985 1.0287 1.0287 0.9322 0.9322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14986.77897484
-Hartree energ DENC = -21315.83434396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.43322810
PAW double counting = 18932.92468113 -18788.46935472
entropy T*S EENTRO = 0.01217545
eigenvalues EBANDS = -2159.89136204
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.80429561 eV
energy without entropy = -381.81647105 energy(sigma->0) = -381.80835409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1190515E-01 (-0.6345623E-03)
number of electron 184.0000064 magnetization
augmentation part 6.1487343 magnetization
Broyden mixing:
rms(total) = 0.10571E-01 rms(broyden)= 0.10564E-01
rms(prec ) = 0.15286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6404
3.8622 2.4508 1.8880 0.9725 0.9725 1.1544 1.1544 1.1544 1.1544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14986.77897484
-Hartree energ DENC = -21326.55111570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50906568
PAW double counting = 18916.54944778 -18772.08753202
entropy T*S EENTRO = 0.01213958
eigenvalues EBANDS = -2149.26888651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.81620076 eV
energy without entropy = -381.82834034 energy(sigma->0) = -381.82024729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1076639E-01 (-0.3130545E-03)
number of electron 184.0000064 magnetization
augmentation part 6.1484809 magnetization
Broyden mixing:
rms(total) = 0.52277E-02 rms(broyden)= 0.52246E-02
rms(prec ) = 0.81377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7743
5.3811 2.5089 2.5089 1.0908 1.0908 1.0736 1.0736 1.0502 0.9824 0.9824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14986.77897484
-Hartree energ DENC = -21336.13238635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57724840
PAW double counting = 18911.20408694 -18766.73884405
entropy T*S EENTRO = 0.01202775
eigenvalues EBANDS = -2139.76978027
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.82696715 eV
energy without entropy = -381.83899489 energy(sigma->0) = -381.83097640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.8142734E-02 (-0.1331388E-03)
number of electron 184.0000064 magnetization
augmentation part 6.1487142 magnetization
Broyden mixing:
rms(total) = 0.48777E-02 rms(broyden)= 0.48765E-02
rms(prec ) = 0.61943E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7485
5.6363 2.6455 2.4375 1.1290 1.1290 1.1082 1.1082 1.1601 1.0184 1.0184
0.8425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14986.77897484
-Hartree energ DENC = -21341.15189438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59431365
PAW double counting = 18908.46077760 -18763.99306402
entropy T*S EENTRO = 0.01200112
eigenvalues EBANDS = -2134.77792429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.83510988 eV
energy without entropy = -381.84711100 energy(sigma->0) = -381.83911025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7530979E-02 (-0.8458510E-04)
number of electron 184.0000064 magnetization
augmentation part 6.1487139 magnetization
Broyden mixing:
rms(total) = 0.42012E-02 rms(broyden)= 0.41990E-02
rms(prec ) = 0.50756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7756
5.9509 2.8927 2.4270 1.3908 1.3908 1.1917 0.9517 0.9517 1.0290 1.0290
1.0511 1.0511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14986.77897484
-Hartree energ DENC = -21342.26500864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58508846
PAW double counting = 18913.46376408 -18768.99552421
entropy T*S EENTRO = 0.01202183
eigenvalues EBANDS = -2133.66366280
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.84264086 eV
energy without entropy = -381.85466269 energy(sigma->0) = -381.84664814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6395814E-02 (-0.3280556E-04)
number of electron 184.0000064 magnetization
augmentation part 6.1482598 magnetization
Broyden mixing:
rms(total) = 0.19733E-02 rms(broyden)= 0.19729E-02
rms(prec ) = 0.27184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8897
7.0916 3.4373 2.3668 2.3668 1.1895 1.1895 0.9132 0.9474 0.9474 1.0479
1.0479 1.0107 1.0107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14986.77897484
-Hartree energ DENC = -21343.37285430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58188629
PAW double counting = 18921.01767212 -18776.55040837
entropy T*S EENTRO = 0.01200094
eigenvalues EBANDS = -2132.55801378
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.84903667 eV
energy without entropy = -381.86103761 energy(sigma->0) = -381.85303698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4915669E-02 (-0.2924501E-04)
number of electron 184.0000064 magnetization
augmentation part 6.1483071 magnetization
Broyden mixing:
rms(total) = 0.12688E-02 rms(broyden)= 0.12684E-02
rms(prec ) = 0.16614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8861
7.2566 3.7372 2.4266 2.4266 1.1816 1.1816 1.2000 0.9170 0.9617 0.9617
1.0804 1.0804 0.9969 0.9969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14986.77897484
-Hartree energ DENC = -21344.17026810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57278870
PAW double counting = 18924.51616391 -18780.04756064
entropy T*S EENTRO = 0.01199888
eigenvalues EBANDS = -2131.75775552
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.85395234 eV
energy without entropy = -381.86595122 energy(sigma->0) = -381.85795197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1881946E-02 (-0.8497810E-05)
number of electron 184.0000064 magnetization
augmentation part 6.1482095 magnetization
Broyden mixing:
rms(total) = 0.84057E-03 rms(broyden)= 0.84036E-03
rms(prec ) = 0.11178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9227
7.7306 4.0231 2.4895 2.4895 1.5808 0.9990 0.9990 1.3124 1.1153 1.1153
1.1000 1.1000 0.9359 0.9248 0.9248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14986.77897484
-Hartree energ DENC = -21344.37287237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57146609
PAW double counting = 18923.99908108 -18779.53053188
entropy T*S EENTRO = 0.01200762
eigenvalues EBANDS = -2131.55566527
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.85583429 eV
energy without entropy = -381.86784191 energy(sigma->0) = -381.85983683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1393648E-02 (-0.5420224E-05)
number of electron 184.0000064 magnetization
augmentation part 6.1482347 magnetization
Broyden mixing:
rms(total) = 0.58613E-03 rms(broyden)= 0.58600E-03
rms(prec ) = 0.73835E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9842
8.0631 4.7716 2.6801 2.5110 2.1492 0.9794 0.9794 1.1625 1.1625 1.1929
1.1929 1.0599 1.0599 0.9408 0.9408 0.9012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14986.77897484
-Hartree energ DENC = -21344.47017573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56840438
PAW double counting = 18922.31748913 -18777.84907976
entropy T*S EENTRO = 0.01200854
eigenvalues EBANDS = -2131.45655494
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.85722794 eV
energy without entropy = -381.86923648 energy(sigma->0) = -381.86123078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.6317168E-03 (-0.2482935E-05)
number of electron 184.0000064 magnetization
augmentation part 6.1482400 magnetization
Broyden mixing:
rms(total) = 0.33715E-03 rms(broyden)= 0.33705E-03
rms(prec ) = 0.43137E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9951
8.3856 5.1961 2.7156 2.6387 2.1670 0.9968 0.9968 1.1972 1.1972 1.2656
1.2656 1.0655 1.0655 0.9374 0.9374 0.9736 0.9158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14986.77897484
-Hartree energ DENC = -21344.55739248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56840436
PAW double counting = 18922.16228495 -18777.69405966
entropy T*S EENTRO = 0.01200556
eigenvalues EBANDS = -2131.36978282
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.85785965 eV
energy without entropy = -381.86986522 energy(sigma->0) = -381.86186151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2150565E-03 (-0.7283898E-06)
number of electron 184.0000064 magnetization
augmentation part 6.1482588 magnetization
Broyden mixing:
rms(total) = 0.24227E-03 rms(broyden)= 0.24214E-03
rms(prec ) = 0.30673E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0274
8.5568 5.4650 2.9982 2.4688 1.9344 1.9344 0.9895 0.9895 1.1893 1.1893
1.4770 1.3591 1.0758 1.0758 1.0114 0.9132 0.9329 0.9329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14986.77897484
-Hartree energ DENC = -21344.57748396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56786571
PAW double counting = 18922.04942754 -18777.58121377
entropy T*S EENTRO = 0.01200452
eigenvalues EBANDS = -2131.34935517
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.85807471 eV
energy without entropy = -381.87007923 energy(sigma->0) = -381.86207622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.1641004E-03 (-0.5778002E-06)
number of electron 184.0000064 magnetization
augmentation part 6.1482446 magnetization
Broyden mixing:
rms(total) = 0.26584E-03 rms(broyden)= 0.26576E-03
rms(prec ) = 0.29228E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0090
8.6111 5.7105 3.0722 2.5800 2.2797 2.2797 0.9939 0.9939 1.1682 1.1682
1.2477 1.2477 1.0679 1.0679 0.9430 0.9430 0.8931 0.9516 0.9516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14986.77897484
-Hartree energ DENC = -21344.59936288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56808568
PAW double counting = 18922.43803497 -18777.96980747
entropy T*S EENTRO = 0.01200695
eigenvalues EBANDS = -2131.32787648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.85823881 eV
energy without entropy = -381.87024576 energy(sigma->0) = -381.86224113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4339119E-04 (-0.2103837E-06)
number of electron 184.0000064 magnetization
augmentation part 6.1482384 magnetization
Broyden mixing:
rms(total) = 0.22496E-03 rms(broyden)= 0.22494E-03
rms(prec ) = 0.24336E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9846
8.5371 5.8769 3.3417 2.5427 2.2567 1.3736 1.3736 1.4977 1.4977 0.9903
0.9903 1.2051 1.2051 1.0785 1.0785 1.0813 0.9476 0.9476 0.9346 0.9346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14986.77897484
-Hartree energ DENC = -21344.60404774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56798753
PAW double counting = 18922.42610767 -18777.95788276
entropy T*S EENTRO = 0.01200756
eigenvalues EBANDS = -2131.32313490
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.85828220 eV
energy without entropy = -381.87028976 energy(sigma->0) = -381.86228472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.2023498E-04 (-0.1607378E-06)
number of electron 184.0000064 magnetization
augmentation part 6.1482294 magnetization
Broyden mixing:
rms(total) = 0.86701E-04 rms(broyden)= 0.86584E-04
rms(prec ) = 0.10779E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9918
8.5029 6.1716 3.5742 2.5812 2.3511 1.9087 1.3039 1.3039 0.9918 0.9918
1.4156 1.4156 1.2064 1.2064 1.0767 1.0767 0.9882 0.9882 0.9385 0.9385
0.8967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14986.77897484
-Hartree energ DENC = -21344.60738843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56806766
PAW double counting = 18922.15170020 -18777.68347406
entropy T*S EENTRO = 0.01200731
eigenvalues EBANDS = -2131.31989556
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.85830244 eV
energy without entropy = -381.87030974 energy(sigma->0) = -381.86230487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.2497864E-04 (-0.9642559E-07)
number of electron 184.0000064 magnetization
augmentation part 6.1482308 magnetization
Broyden mixing:
rms(total) = 0.90259E-04 rms(broyden)= 0.90221E-04
rms(prec ) = 0.10115E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0146
8.6148 6.5403 4.0845 2.5778 2.5778 1.9984 1.4069 1.4069 0.9906 0.9906
1.3784 1.3784 1.2131 1.2131 1.0737 1.0737 1.1434 0.9363 0.9363 1.0045
0.8906 0.8906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14986.77897484
-Hartree energ DENC = -21344.61596917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56808548
PAW double counting = 18922.18212231 -18777.71388693
entropy T*S EENTRO = 0.01200779
eigenvalues EBANDS = -2131.31136732
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.85832741 eV
energy without entropy = -381.87033520 energy(sigma->0) = -381.86233001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1320807E-04 (-0.5125864E-07)
number of electron 184.0000064 magnetization
augmentation part 6.1482310 magnetization
Broyden mixing:
rms(total) = 0.61271E-04 rms(broyden)= 0.61256E-04
rms(prec ) = 0.68690E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0309
8.7887 6.6684 4.4275 2.7374 2.4200 1.9983 1.7940 1.7940 1.2670 1.2670
0.9910 0.9910 1.1624 1.1624 1.2178 1.2178 1.0722 1.0722 0.9606 0.9606
0.8954 0.9225 0.9225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14986.77897484
-Hartree energ DENC = -21344.62240627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56813102
PAW double counting = 18922.17411374 -18777.70587646
entropy T*S EENTRO = 0.01200760
eigenvalues EBANDS = -2131.30499069
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.85834062 eV
energy without entropy = -381.87034822 energy(sigma->0) = -381.86234316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7763922E-05 (-0.3409856E-07)
number of electron 184.0000064 magnetization
augmentation part 6.1482310 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14986.77897484
-Hartree energ DENC = -21344.62435092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56806103
PAW double counting = 18922.13057200 -18777.66231674
entropy T*S EENTRO = 0.01200692
eigenvalues EBANDS = -2131.30300110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.85834839 eV
energy without entropy = -381.87035530 energy(sigma->0) = -381.86235069
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -57.4143 2 -57.4058 3 -57.9111 4 -57.8230 5 -57.4417
6 -57.9430 7 -92.9591 8 -93.3816 9 -92.8793 10 -92.8697
11 -92.7607 12 -93.3023 13 -93.6598 14 -93.1961 15 -92.9552
16 -92.9536 17 -79.3749 18 -79.6517 19 -80.3842 20 -80.1784
21 -79.6555 22 -79.9087 23 -80.3602 24 -80.2787 25 -71.8155
26 -72.2433 27 -72.0008 28 -72.0928 29 -72.3469 30 -72.3903
31 -41.6375 32 -41.5113 33 -43.4428 34 -41.1927 35 -41.1591
36 -41.2552 37 -41.7205 38 -41.7588 39 -41.6904 40 -44.6358
41 -44.5935 42 -39.5700 43 -39.7855 44 -39.6985 45 -39.6477
46 -39.6514 47 -39.8347 48 -42.9490 49 -42.9308 50 -42.2811
51 -43.7612 52 -41.8432 53 -41.7823 54 -43.7169 55 -41.6279
56 -41.1108 57 -41.3166 58 -41.6636 59 -41.6995 60 -41.5969
61 -44.7458 62 -44.8486 63 -39.9026 64 -39.8127 65 -39.9605
66 -39.8086 67 -39.8861 68 -39.9517 69 -43.1150 70 -43.1051
71 -43.0729 72 -43.0949
E-fermi : -4.7670 XC(G=0): -1.0261 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9791 2.00000
2 -24.9371 2.00000
3 -24.4932 2.00000
4 -24.3911 2.00000
5 -24.2308 2.00000
6 -24.1134 2.00000
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12 -20.3515 2.00000
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14 -19.3926 2.00000
15 -17.2340 2.00000
16 -17.1889 2.00000
17 -16.7725 2.00000
18 -16.6639 2.00000
19 -16.3532 2.00000
20 -16.2509 2.00000
21 -13.7398 2.00000
22 -13.5363 2.00000
23 -13.4654 2.00000
24 -13.1937 2.00000
25 -12.8879 2.00000
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27 -12.5182 2.00000
28 -12.4738 2.00000
29 -12.4133 2.00000
30 -12.3146 2.00000
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85 -6.1739 2.00000
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87 -5.9160 2.00000
88 -5.6125 2.00000
89 -5.4961 2.00000
90 -5.4586 2.00001
91 -5.3032 2.00099
92 -4.9349 1.99899
93 -0.8110 -0.00000
94 -0.7373 -0.00000
95 -0.4472 -0.00000
96 -0.2893 -0.00000
97 -0.2172 -0.00000
98 -0.1389 -0.00000
99 -0.0671 -0.00000
100 -0.0208 -0.00000
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103 0.2401 -0.00000
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106 0.4055 -0.00000
107 0.4639 -0.00000
108 0.5099 -0.00000
109 0.5369 -0.00000
110 0.5734 0.00000
111 0.5939 0.00000
112 0.6807 0.00000
113 0.6871 0.00000
114 0.7111 0.00000
115 0.7582 0.00000
116 0.7817 0.00000
117 0.7925 0.00000
118 0.8361 0.00000
119 0.8406 0.00000
120 0.8539 0.00000
121 0.8888 0.00000
122 0.9113 0.00000
123 0.9606 0.00000
124 0.9908 0.00000
125 1.0143 0.00000
126 1.0754 0.00000
127 1.0837 0.00000
128 1.0933 0.00000
129 1.1491 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.171 13.524 0.001 0.003 -0.001 -0.004 -0.010 0.002
13.524 17.983 0.001 0.004 -0.001 -0.005 -0.013 0.003
0.001 0.001 -4.307 0.002 -0.003 8.426 -0.003 0.005
0.003 0.004 0.002 -4.304 0.001 -0.003 8.422 -0.001
-0.001 -0.001 -0.003 0.001 -4.300 0.005 -0.001 8.414
-0.004 -0.005 8.426 -0.003 0.005 -18.622 0.005 -0.010
-0.010 -0.013 -0.003 8.422 -0.001 0.005 -18.614 0.003
0.002 0.003 0.005 -0.001 8.414 -0.010 0.003 -18.597
total augmentation occupancy for first ion, spin component: 1
7.387 -3.150 0.087 0.187 -0.013 0.013 0.030 -0.002
-3.150 1.371 -0.065 -0.149 0.020 -0.007 -0.017 0.001
0.087 -0.065 1.595 -0.003 -0.008 0.138 -0.003 0.006
0.187 -0.149 -0.003 1.598 0.012 -0.003 0.134 -0.001
-0.013 0.020 -0.008 0.012 1.635 0.006 -0.001 0.127
0.013 -0.007 0.138 -0.003 0.006 0.012 -0.001 0.001
0.030 -0.017 -0.003 0.134 -0.001 -0.001 0.011 -0.000
-0.002 0.001 0.006 -0.001 0.127 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4614.51304 4492.69003 5879.56341 531.71693 -547.30992 1161.51463
Hartree 6579.18161 6611.52914 8153.91448 501.29091 -463.23049 1132.45185
E(xc) -723.78371 -724.46064 -724.40780 0.12323 -0.36323 -0.10763
Local -13168.69746-13093.74872-16015.38992 -1037.68150 988.13302 -2295.21561
n-local -65.48177 -62.15477 -65.75675 -1.82548 0.77196 -0.69341
augment 10.69922 10.45952 9.89485 -0.05495 1.47051 -0.21627
Kinetic 2739.00995 2741.16200 2736.75142 5.02790 20.85304 0.02883
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7963780 -11.7606897 -12.6675643 -1.4029598 0.3248883 -2.2376069
in kB -0.3197907 -2.0936345 -2.2550760 -0.2497545 0.0578365 -0.3983381
external PRESSURE = -1.5561671 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.288E+02 -.461E+02 -.271E+02 -.256E-12 0.711E-13 0.362E-12 -.288E+02 0.461E+02 0.271E+02 0.475E-03 -.959E-03 -.566E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.64957 10.51600 5.05575 -0.219906 -0.021080 -0.067516
8.23627 7.89820 4.35614 -0.067251 -0.070555 -0.053871
4.33356 9.08998 3.58723 -0.063718 0.013300 -0.034384
19.62807 12.88913 7.12858 -0.746604 0.355555 0.201349
16.95726 11.62454 7.86818 -0.672987 -1.123542 -0.782696
17.68200 15.50890 7.10680 0.085909 -0.055977 0.002563
8.23479 9.76073 4.42498 -0.141664 -0.039756 0.073471
5.25981 10.69296 3.85614 0.003935 -0.079998 0.057137
10.86739 10.70634 5.55366 -0.279323 -0.016504 0.055881
13.29086 9.36434 5.11733 0.140264 0.430927 0.080723
11.39662 8.35282 7.42560 -0.016041 0.121332 -0.128205
18.34829 11.56528 6.64633 0.016684 0.225778 -0.386031
19.21135 14.59426 6.42806 -0.347306 0.160071 -0.128961
18.94236 8.45251 6.35957 0.172948 -0.360905 -0.191981
16.91195 6.45672 5.29787 -0.011323 0.367650 -0.126202
16.77960 7.35059 8.21511 0.432733 0.023534 0.484395
8.64351 10.35861 2.94014 -0.004086 0.007626 0.010623
9.30056 10.27748 5.56866 -0.297504 -0.127888 0.230983
6.00050 11.24073 2.45879 -0.214465 0.162683 -0.278847
4.19379 11.89023 4.29687 -0.309512 0.039612 0.040471
17.66294 11.79127 5.13502 0.367156 0.027767 0.202713
18.92503 10.03458 6.77612 0.067854 0.053109 -0.095748
18.98211 14.35389 4.78393 0.172344 -0.225855 0.147268
20.52601 15.60877 6.58832 -0.023070 -0.322439 -0.430722
11.82927 9.33592 6.03194 -0.391480 -0.441156 0.384272
10.58509 9.15380 8.72060 0.049861 0.169468 0.030126
13.32641 11.07354 4.73192 4.988632 -1.693896 -1.551098
17.51542 7.47721 6.62280 -0.130871 -0.054384 -0.037824
17.86950 7.72326 9.52687 -0.535846 -0.264261 -0.492144
17.93044 5.19557 4.70907 0.135400 -0.051981 0.049177
6.32948 9.94633 5.94219 -0.073359 -0.020166 0.031403
6.93143 11.52084 5.41451 -0.023392 0.005151 -0.023949
7.91273 10.83122 2.49149 -0.023760 0.013142 -0.011306
8.07675 7.43422 5.34011 -0.006175 0.025697 0.022414
9.18869 7.51842 3.95587 0.009344 0.044654 0.003338
7.43835 7.55395 3.67868 0.017521 -0.047274 0.009364
3.53797 9.21444 2.83765 -0.037398 -0.044398 -0.019268
3.86740 8.75063 4.52634 -0.014838 -0.010201 -0.019476
4.99964 8.28465 3.24252 0.007271 0.031923 -0.007796
5.43112 11.67784 1.79675 0.180790 -0.124748 0.187987
3.34827 11.60864 4.68567 0.112851 0.076508 -0.063329
11.28472 11.12226 4.18907 -0.762754 -0.108322 -0.013260
11.04825 11.87232 6.48473 -0.073871 -0.110468 0.024923
14.41922 8.97131 5.99863 0.245391 -0.075936 0.054710
13.40592 8.45170 3.89416 -0.270044 0.444958 0.335609
10.45633 7.30341 6.97447 -0.137608 -0.193625 -0.039737
12.61917 7.74402 8.01893 0.128387 0.034174 -0.129039
9.63980 9.49413 8.58924 -0.258828 -0.029146 -0.103871
11.05629 9.76183 9.38619 0.202873 -0.062170 -0.062574
14.31759 11.43582 4.75421 -0.983878 -0.257510 -0.140457
12.75963 11.75131 5.11173 -1.380960 1.936667 1.101302
19.41498 12.94048 8.21423 0.097126 0.152510 0.044411
20.72120 12.77315 7.07722 -0.108887 -0.347407 -0.437123
18.04860 12.47647 4.55034 0.015932 -0.059152 0.268170
17.21482 11.95441 8.85832 0.089366 0.271418 0.679801
16.58463 10.56464 7.91923 0.131178 0.635165 0.175755
16.12238 12.19146 7.44897 -0.163910 0.330711 0.172753
17.63183 16.52089 6.66464 0.153691 -0.094227 -0.042217
17.70890 15.65425 8.19723 0.079827 -0.063080 0.072655
16.70839 15.04391 6.87665 0.209540 -0.195454 -0.037359
19.14908 15.07713 4.16283 0.019701 0.130547 0.045337
20.53125 16.18141 7.35824 0.042537 0.368675 0.390400
19.20504 8.33082 4.88986 0.058768 -0.015603 0.041096
20.08603 7.95843 7.16741 0.074970 -0.229846 -0.026514
15.65724 5.80523 5.78688 0.096150 0.107403 0.074351
16.65669 7.31519 4.09386 0.024633 -0.071014 0.178870
15.68178 8.33219 8.40493 -0.109499 0.078623 -0.089186
16.25578 5.95893 8.39034 0.086459 0.073657 -0.063227
18.00713 8.69366 9.77281 0.078669 0.243544 0.131066
18.68463 7.16358 9.74153 0.174875 -0.091003 0.000239
18.66807 5.41063 4.04045 -0.038180 0.014269 0.033346
18.20280 4.41179 5.29964 -0.031271 0.023120 -0.014529
-----------------------------------------------------------------------------------
total drift: -0.001594 -0.037955 0.047240
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -381.8583483859 eV
energy without entropy= -381.8703553049 energy(sigma->0) = -381.86235069
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.673 1.506 0.013 2.192
2 0.672 1.506 0.017 2.195
3 0.672 1.505 0.017 2.194
4 0.670 1.475 0.013 2.158
5 0.674 1.517 0.017 2.209
6 0.671 1.491 0.017 2.178
7 0.671 0.974 0.340 1.985
8 0.674 0.969 0.324 1.967
9 0.684 0.987 0.287 1.959
10 0.680 0.971 0.236 1.887
11 0.678 0.980 0.236 1.894
12 0.665 0.951 0.329 1.946
13 0.669 0.938 0.307 1.914
14 0.672 0.962 0.277 1.911
15 0.677 0.969 0.229 1.876
16 0.679 0.972 0.230 1.881
17 1.244 2.950 0.010 4.204
18 1.241 2.980 0.006 4.226
19 1.242 2.949 0.010 4.201
20 1.246 2.943 0.010 4.199
21 1.243 2.942 0.010 4.194
22 1.236 2.982 0.005 4.222
23 1.240 2.953 0.010 4.203
24 1.245 2.949 0.011 4.205
25 0.972 2.209 0.006 3.187
26 0.964 2.235 0.014 3.214
27 0.973 2.241 0.016 3.230
28 0.974 2.181 0.006 3.161
29 0.961 2.236 0.014 3.211
30 0.964 2.232 0.014 3.210
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.152 0.006 0.000 0.158
41 0.154 0.006 0.000 0.160
42 0.153 0.001 0.000 0.154
43 0.152 0.001 0.000 0.152
44 0.153 0.001 0.000 0.154
45 0.147 0.001 0.000 0.148
46 0.154 0.001 0.000 0.154
47 0.152 0.001 0.000 0.152
48 0.162 0.004 0.000 0.167
49 0.161 0.004 0.000 0.165
50 0.153 0.003 0.000 0.156
51 0.177 0.005 0.000 0.183
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.167 0.002 0.000 0.169
56 0.157 0.002 0.000 0.159
57 0.163 0.002 0.000 0.165
58 0.161 0.002 0.000 0.163
59 0.162 0.002 0.000 0.164
60 0.160 0.002 0.000 0.163
61 0.154 0.006 0.000 0.161
62 0.158 0.006 0.000 0.165
63 0.152 0.001 0.000 0.152
64 0.153 0.001 0.000 0.154
65 0.151 0.001 0.000 0.151
66 0.150 0.001 0.000 0.151
67 0.152 0.001 0.000 0.153
68 0.151 0.001 0.000 0.151
69 0.163 0.004 0.000 0.167
70 0.162 0.004 0.000 0.167
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.14 55.77 3.04 91.94
total amount of memory used by VASP MPI-rank0 563021. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7989. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 668.464
User time (sec): 596.774
System time (sec): 71.690
Elapsed time (sec): 669.984
Maximum memory used (kb): 1292676.
Average memory used (kb): N/A
Minor page faults: 342338
Major page faults: 0
Voluntary context switches: 12698