iterations/neb0_image09_iter73_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 13:46:14
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 0.225 0.524 0.345- 31 1.10 32 1.10 8 1.85 7 1.86
2 0.279 0.394 0.298- 36 1.09 34 1.09 35 1.10 7 1.85
3 0.149 0.453 0.246- 37 1.10 38 1.10 39 1.10 8 1.87
4 0.653 0.657 0.469- 53 1.12 52 1.12 13 1.84 12 2.00
5 0.567 0.580 0.532- 55 0.81 56 0.82 57 0.87 12 1.87
6 0.586 0.775 0.467- 58 1.08 60 1.08 59 1.09 13 1.81
7 0.278 0.487 0.304- 17 1.65 18 1.67 2 1.85 1 1.86
8 0.179 0.534 0.264- 20 1.67 19 1.68 1 1.85 3 1.87
9 0.368 0.537 0.380- 43 1.36 51 1.63 18 1.64 25 1.72
10 0.448 0.470 0.336- 44 1.32 45 1.39 27 1.45 25 1.84
11 0.382 0.414 0.503- 46 1.46 47 1.51 26 1.75 25 1.86
12 0.612 0.579 0.445- 21 1.64 22 1.67 5 1.87 4 2.00
13 0.635 0.737 0.419- 24 1.57 23 1.66 6 1.81 4 1.84
14 0.628 0.420 0.416- 64 1.46 63 1.49 22 1.63 28 1.76
15 0.560 0.325 0.347- 65 1.48 66 1.50 30 1.72 28 1.74
16 0.556 0.369 0.543- 67 1.47 68 1.50 29 1.72 28 1.76
17 0.292 0.517 0.207- 33 0.97 7 1.65
18 0.315 0.513 0.378- 9 1.64 7 1.67
19 0.204 0.561 0.171- 40 0.96 8 1.68
20 0.143 0.594 0.292- 41 0.96 8 1.67
21 0.588 0.592 0.349- 54 0.91 12 1.64
22 0.629 0.500 0.438- 14 1.63 12 1.67
23 0.631 0.717 0.312- 61 0.96 13 1.66
24 0.678 0.781 0.432- 62 0.98 13 1.57
25 0.397 0.464 0.403- 9 1.72 10 1.84 11 1.86
26 0.357 0.460 0.588- 49 1.02 48 1.03 11 1.75
27 0.442 0.540 0.314- 50 0.77 10 1.45
28 0.579 0.375 0.434- 15 1.74 14 1.76 16 1.76
29 0.593 0.385 0.629- 70 0.99 69 1.02 16 1.72
30 0.594 0.262 0.308- 72 1.01 71 1.02 15 1.72
31 0.215 0.496 0.404- 1 1.10
32 0.235 0.575 0.368- 1 1.10
33 0.269 0.541 0.175- 17 0.97
34 0.274 0.371 0.363- 2 1.09
35 0.311 0.376 0.271- 2 1.10
36 0.253 0.376 0.253- 2 1.09
37 0.122 0.459 0.196- 3 1.10
38 0.133 0.436 0.309- 3 1.10
39 0.171 0.414 0.223- 3 1.10
40 0.186 0.583 0.127- 19 0.96
41 0.116 0.581 0.320- 20 0.96
42 0.379 0.567 0.275-
43 0.373 0.589 0.438- 9 1.36
44 0.479 0.450 0.391- 10 1.32
45 0.447 0.423 0.268- 10 1.39
46 0.352 0.361 0.475- 11 1.46
47 0.426 0.387 0.539- 11 1.51
48 0.324 0.473 0.580- 26 1.03
49 0.376 0.486 0.633- 26 1.02
50 0.460 0.567 0.305- 27 0.77
51 0.401 0.590 0.330- 9 1.63
52 0.647 0.650 0.542- 4 1.12
53 0.687 0.639 0.459- 4 1.12
54 0.596 0.623 0.306- 21 0.91
55 0.572 0.598 0.580- 5 0.81
56 0.568 0.540 0.539- 5 0.82
57 0.544 0.601 0.511- 5 0.87
58 0.585 0.824 0.436- 6 1.08
59 0.586 0.782 0.539- 6 1.09
60 0.555 0.750 0.450- 6 1.08
61 0.634 0.755 0.273- 23 0.96
62 0.681 0.812 0.482- 24 0.98
63 0.636 0.417 0.318- 14 1.49
64 0.666 0.395 0.469- 14 1.46
65 0.519 0.293 0.379- 15 1.48
66 0.551 0.367 0.267- 15 1.50
67 0.520 0.417 0.556- 16 1.47
68 0.538 0.300 0.551- 16 1.50
69 0.596 0.434 0.646- 29 1.02
70 0.619 0.359 0.642- 29 0.99
71 0.618 0.272 0.263- 30 1.02
72 0.602 0.222 0.346- 30 1.01
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.225167480 0.524390920 0.345115070
0.278976390 0.394418620 0.297861930
0.148650110 0.453446470 0.246189290
0.652602950 0.656901500 0.469393140
0.567464650 0.580484080 0.531764160
0.586267120 0.774748030 0.466610570
0.277833420 0.486531510 0.304385810
0.179213150 0.533828600 0.264271860
0.367843300 0.537045230 0.380447420
0.447688680 0.470093250 0.335517780
0.382426360 0.413702340 0.503304000
0.612343870 0.579213190 0.445347050
0.635490870 0.736951290 0.419008740
0.628110940 0.419952060 0.416259420
0.559906520 0.324788060 0.347446250
0.556164610 0.369390260 0.542761460
0.292166800 0.517498240 0.206659310
0.315447150 0.513020690 0.378461940
0.204412640 0.560821320 0.171039140
0.143387130 0.594310250 0.292123850
0.588165690 0.592359240 0.348560990
0.628901630 0.499651370 0.437732950
0.630846110 0.717307300 0.311595580
0.678125920 0.781070880 0.431812840
0.396534050 0.464448800 0.403232980
0.356917640 0.459650680 0.588484740
0.441874020 0.539921560 0.313660600
0.578558870 0.375041240 0.434225540
0.592532620 0.385402250 0.628555560
0.593535600 0.261653570 0.308194030
0.214597370 0.496066000 0.404319020
0.234895200 0.574755030 0.368137080
0.268803680 0.541127520 0.174747300
0.273970560 0.371114830 0.363133330
0.310858810 0.376069850 0.271315890
0.252869340 0.376384750 0.252932100
0.122079200 0.459016020 0.196069460
0.133474890 0.436233050 0.309108750
0.171401650 0.413590470 0.223433020
0.186266290 0.582967400 0.127105910
0.116055340 0.580617220 0.319812360
0.378529620 0.567261320 0.275314830
0.373075270 0.588939940 0.437950480
0.478800110 0.450023280 0.391297100
0.447162140 0.422502030 0.268212660
0.351762310 0.361046790 0.475049890
0.426042020 0.387134560 0.539107990
0.324041880 0.473052950 0.579543280
0.375759480 0.486253860 0.632739080
0.459500200 0.566837970 0.304752870
0.400728600 0.589883780 0.330471770
0.646672790 0.650042320 0.542271650
0.687379910 0.638830450 0.458872560
0.595844280 0.622973900 0.306040350
0.571841150 0.597517900 0.580177230
0.568045600 0.539769180 0.539241340
0.544069680 0.600670660 0.511088740
0.585092660 0.823863710 0.436087330
0.586469930 0.782026690 0.538738600
0.555301170 0.749761540 0.449836660
0.633753170 0.754883270 0.272712640
0.680645270 0.812352010 0.481862140
0.635768200 0.416950440 0.318128160
0.665737720 0.395380320 0.469045440
0.518600030 0.292527450 0.379312740
0.550606420 0.366871450 0.266984130
0.519814880 0.417373700 0.556477820
0.537979370 0.299623750 0.551245070
0.596360560 0.434388390 0.645834660
0.619425300 0.358685700 0.642259820
0.617715360 0.271824340 0.262610280
0.602324170 0.222064500 0.346402500
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)
0.22516748 0.52439092 0.34511507
0.27897639 0.39441862 0.29786193
0.14865011 0.45344647 0.24618929
0.65260295 0.65690150 0.46939314
0.56746465 0.58048408 0.53176416
0.58626712 0.77474803 0.46661057
0.27783342 0.48653151 0.30438581
0.17921315 0.53382860 0.26427186
0.36784330 0.53704523 0.38044742
0.44768868 0.47009325 0.33551778
0.38242636 0.41370234 0.50330400
0.61234387 0.57921319 0.44534705
0.63549087 0.73695129 0.41900874
0.62811094 0.41995206 0.41625942
0.55990652 0.32478806 0.34744625
0.55616461 0.36939026 0.54276146
0.29216680 0.51749824 0.20665931
0.31544715 0.51302069 0.37846194
0.20441264 0.56082132 0.17103914
0.14338713 0.59431025 0.29212385
0.58816569 0.59235924 0.34856099
0.62890163 0.49965137 0.43773295
0.63084611 0.71730730 0.31159558
0.67812592 0.78107088 0.43181284
0.39653405 0.46444880 0.40323298
0.35691764 0.45965068 0.58848474
0.44187402 0.53992156 0.31366060
0.57855887 0.37504124 0.43422554
0.59253262 0.38540225 0.62855556
0.59353560 0.26165357 0.30819403
0.21459737 0.49606600 0.40431902
0.23489520 0.57475503 0.36813708
0.26880368 0.54112752 0.17474730
0.27397056 0.37111483 0.36313333
0.31085881 0.37606985 0.27131589
0.25286934 0.37638475 0.25293210
0.12207920 0.45901602 0.19606946
0.13347489 0.43623305 0.30910875
0.17140165 0.41359047 0.22343302
0.18626629 0.58296740 0.12710591
0.11605534 0.58061722 0.31981236
0.37852962 0.56726132 0.27531483
0.37307527 0.58893994 0.43795048
0.47880011 0.45002328 0.39129710
0.44716214 0.42250203 0.26821266
0.35176231 0.36104679 0.47504989
0.42604202 0.38713456 0.53910799
0.32404188 0.47305295 0.57954328
0.37575948 0.48625386 0.63273908
0.45950020 0.56683797 0.30475287
0.40072860 0.58988378 0.33047177
0.64667279 0.65004232 0.54227165
0.68737991 0.63883045 0.45887256
0.59584428 0.62297390 0.30604035
0.57184115 0.59751790 0.58017723
0.56804560 0.53976918 0.53924134
0.54406968 0.60067066 0.51108874
0.58509266 0.82386371 0.43608733
0.58646993 0.78202669 0.53873860
0.55530117 0.74976154 0.44983666
0.63375317 0.75488327 0.27271264
0.68064527 0.81235201 0.48186214
0.63576820 0.41695044 0.31812816
0.66573772 0.39538032 0.46904544
0.51860003 0.29252745 0.37931274
0.55060642 0.36687145 0.26698413
0.51981488 0.41737370 0.55647782
0.53797937 0.29962375 0.55124507
0.59636056 0.43438839 0.64583466
0.61942530 0.35868570 0.64225982
0.61771536 0.27182434 0.26261028
0.60232417 0.22206450 0.34640250
position of ions in cartesian coordinates (Angst):
6.75502440 10.48781840 5.17672605
8.36929170 7.88837240 4.46792895
4.45950330 9.06892940 3.69283935
19.57808850 13.13803000 7.04089710
17.02393950 11.60968160 7.97646240
17.58801360 15.49496060 6.99915855
8.33500260 9.73063020 4.56578715
5.37639450 10.67657200 3.96407790
11.03529900 10.74090460 5.70671130
13.43066040 9.40186500 5.03276670
11.47279080 8.27404680 7.54956000
18.37031610 11.58426380 6.68020575
19.06472610 14.73902580 6.28513110
18.84332820 8.39904120 6.24389130
16.79719560 6.49576120 5.21169375
16.68493830 7.38780520 8.14142190
8.76500400 10.34996480 3.09988965
9.46341450 10.26041380 5.67692910
6.13237920 11.21642640 2.56558710
4.30161390 11.88620500 4.38185775
17.64497070 11.84718480 5.22841485
18.86704890 9.99302740 6.56599425
18.92538330 14.34614600 4.67393370
20.34377760 15.62141760 6.47719260
11.89602150 9.28897600 6.04849470
10.70752920 9.19301360 8.82727110
13.25622060 10.79843120 4.70490900
17.35676610 7.50082480 6.51338310
17.77597860 7.70804500 9.42833340
17.80606800 5.23307140 4.62291045
6.43792110 9.92132000 6.06478530
7.04685600 11.49510060 5.52205620
8.06411040 10.82255040 2.62120950
8.21911680 7.42229660 5.44699995
9.32576430 7.52139700 4.06973835
7.58608020 7.52769500 3.79398150
3.66237600 9.18032040 2.94104190
4.00424670 8.72466100 4.63663125
5.14204950 8.27180940 3.35149530
5.58798870 11.65934800 1.90658865
3.48166020 11.61234440 4.79718540
11.35588860 11.34522640 4.12972245
11.19225810 11.77879880 6.56925720
14.36400330 9.00046560 5.86945650
13.41486420 8.45004060 4.02318990
10.55286930 7.22093580 7.12574835
12.78126060 7.74269120 8.08661985
9.72125640 9.46105900 8.69314920
11.27278440 9.72507720 9.49108620
13.78500600 11.33675940 4.57129305
12.02185800 11.79767560 4.95707655
19.40018370 13.00084640 8.13407475
20.62139730 12.77660900 6.88308840
17.87532840 12.45947800 4.59060525
17.15523450 11.95035800 8.70265845
17.04136800 10.79538360 8.08862010
16.32209040 12.01341320 7.66633110
17.55277980 16.47727420 6.54130995
17.59409790 15.64053380 8.08107900
16.65903510 14.99523080 6.74754990
19.01259510 15.09766540 4.09068960
20.41935810 16.24704020 7.22793210
19.07304600 8.33900880 4.77192240
19.97213160 7.90760640 7.03568160
15.55800090 5.85054900 5.68969110
16.51819260 7.33742900 4.00476195
15.59444640 8.34747400 8.34716730
16.13938110 5.99247500 8.26867605
17.89081680 8.68776780 9.68751990
18.58275900 7.17371400 9.63389730
18.53146080 5.43648680 3.93915420
18.06972510 4.44129000 5.19603750
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2388
Maximum index for augmentation-charges 1420 (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) : 0.1497422E+04 (-0.4453383E+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 = 15444.01885012
-Hartree energ DENC = -20885.50933362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 426.87375963
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02961773
eigenvalues EBANDS = -1133.84090064
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1497.42194540 eV
energy without entropy = 1497.39232767 energy(sigma->0) = 1497.41207282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1243033E+04 (-0.1166116E+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 = 15444.01885012
-Hartree energ DENC = -20885.50933362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 426.87375963
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02098580
eigenvalues EBANDS = -2376.86499096
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.38922315 eV
energy without entropy = 254.36823735 energy(sigma->0) = 254.38222788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.6064707E+03 (-0.6021128E+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 = 15444.01885012
-Hartree energ DENC = -20885.50933362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 426.87375963
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01193386
eigenvalues EBANDS = -2983.32660149
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -352.08143932 eV
energy without entropy = -352.09337318 energy(sigma->0) = -352.08541727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7465015E+02 (-0.7427528E+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 = 15444.01885012
-Hartree energ DENC = -20885.50933362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 426.87375963
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02525818
eigenvalues EBANDS = -3057.99007424
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.73158775 eV
energy without entropy = -426.75684593 energy(sigma->0) = -426.74000715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1662029E+01 (-0.1658357E+01)
number of electron 183.9999840 magnetization
augmentation part 8.5541350 magnetization
Broyden mixing:
rms(total) = 0.46246E+01 rms(broyden)= 0.46220E+01
rms(prec ) = 0.47965E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15444.01885012
-Hartree energ DENC = -20885.50933362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 426.87375963
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02547145
eigenvalues EBANDS = -3059.65231675
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.39361698 eV
energy without entropy = -428.41908844 energy(sigma->0) = -428.40210747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.5508281E+02 (-0.1645320E+02)
number of electron 183.9999863 magnetization
augmentation part 6.5812273 magnetization
Broyden mixing:
rms(total) = 0.22717E+01 rms(broyden)= 0.22709E+01
rms(prec ) = 0.23121E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1641
1.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15444.01885012
-Hartree energ DENC = -21343.81964268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 453.60149495
PAW double counting = 10533.54037021 -10388.57899433
entropy T*S EENTRO = 0.02992885
eigenvalues EBANDS = -2567.34451650
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.31080378 eV
energy without entropy = -373.34073263 energy(sigma->0) = -373.32078006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.4214485E+01 (-0.1820924E+01)
number of electron 183.9999865 magnetization
augmentation part 6.2494488 magnetization
Broyden mixing:
rms(total) = 0.11364E+01 rms(broyden)= 0.11360E+01
rms(prec ) = 0.11622E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
1.2776 1.2776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15444.01885012
-Hartree energ DENC = -21501.47836297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.50003837
PAW double counting = 16212.45481046 -16068.46634909
entropy T*S EENTRO = 0.03128073
eigenvalues EBANDS = -2413.39829223
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.09631902 eV
energy without entropy = -369.12759975 energy(sigma->0) = -369.10674593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1565529E+01 (-0.3555643E+00)
number of electron 183.9999864 magnetization
augmentation part 6.3519905 magnetization
Broyden mixing:
rms(total) = 0.48645E+00 rms(broyden)= 0.48637E+00
rms(prec ) = 0.50658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4417
2.1766 1.0743 1.0743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15444.01885012
-Hartree energ DENC = -21575.50376838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.29676013
PAW double counting = 18621.81727124 -18478.10251726
entropy T*S EENTRO = 0.01175326
eigenvalues EBANDS = -2341.31084473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.53079002 eV
energy without entropy = -367.54254328 energy(sigma->0) = -367.53470777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.6799294E+00 (-0.8782980E-01)
number of electron 183.9999865 magnetization
augmentation part 6.3107974 magnetization
Broyden mixing:
rms(total) = 0.11657E+00 rms(broyden)= 0.11649E+00
rms(prec ) = 0.13781E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3816
2.2276 1.0077 1.0077 1.2834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15444.01885012
-Hartree energ DENC = -21665.40010807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 470.62129725
PAW double counting = 20565.61540872 -20422.28158036
entropy T*S EENTRO = 0.01934715
eigenvalues EBANDS = -2254.68578103
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.85086063 eV
energy without entropy = -366.87020778 energy(sigma->0) = -366.85730968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.8526731E-01 (-0.2190617E-01)
number of electron 183.9999865 magnetization
augmentation part 6.3053065 magnetization
Broyden mixing:
rms(total) = 0.83084E-01 rms(broyden)= 0.83038E-01
rms(prec ) = 0.10038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3142
2.1792 1.4264 1.0394 1.0394 0.8867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15444.01885012
-Hartree energ DENC = -21692.06117252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 471.33001167
PAW double counting = 20720.53855300 -20577.14711068
entropy T*S EENTRO = 0.02580462
eigenvalues EBANDS = -2228.71223513
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.76559332 eV
energy without entropy = -366.79139794 energy(sigma->0) = -366.77419486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3652213E-01 (-0.3481479E-02)
number of electron 183.9999865 magnetization
augmentation part 6.3036914 magnetization
Broyden mixing:
rms(total) = 0.50441E-01 rms(broyden)= 0.50430E-01
rms(prec ) = 0.68570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4168
2.2234 2.2234 0.9222 0.9222 1.1047 1.1047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15444.01885012
-Hartree energ DENC = -21708.40702164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 471.59739317
PAW double counting = 20724.49271051 -20581.04054929
entropy T*S EENTRO = 0.02485507
eigenvalues EBANDS = -2212.65701473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.72907119 eV
energy without entropy = -366.75392626 energy(sigma->0) = -366.73735621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.3668526E-01 (-0.2743318E-02)
number of electron 183.9999865 magnetization
augmentation part 6.3023534 magnetization
Broyden mixing:
rms(total) = 0.26978E-01 rms(broyden)= 0.26963E-01
rms(prec ) = 0.42261E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3973
2.4387 2.4387 1.0840 1.0840 0.9221 0.9069 0.9069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15444.01885012
-Hartree energ DENC = -21734.64772621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.03976399
PAW double counting = 20730.45325697 -20586.93089637
entropy T*S EENTRO = 0.02580631
eigenvalues EBANDS = -2186.89314634
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.69238594 eV
energy without entropy = -366.71819224 energy(sigma->0) = -366.70098804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.7212997E-02 (-0.1774037E-02)
number of electron 183.9999865 magnetization
augmentation part 6.2977476 magnetization
Broyden mixing:
rms(total) = 0.19633E-01 rms(broyden)= 0.19623E-01
rms(prec ) = 0.31525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4416
2.9938 2.5348 1.1632 1.1632 1.0273 1.0273 0.9654 0.6574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15444.01885012
-Hartree energ DENC = -21748.93739252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.25218710
PAW double counting = 20725.58078898 -20582.04046139
entropy T*S EENTRO = 0.02575569
eigenvalues EBANDS = -2172.82660651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.68517294 eV
energy without entropy = -366.71092862 energy(sigma->0) = -366.69375817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6889741E-03 (-0.9267918E-03)
number of electron 183.9999865 magnetization
augmentation part 6.2974118 magnetization
Broyden mixing:
rms(total) = 0.14938E-01 rms(broyden)= 0.14930E-01
rms(prec ) = 0.22125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4799
3.2137 2.5036 1.5520 1.0106 1.0106 1.3244 1.1626 0.8985 0.6436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15444.01885012
-Hartree energ DENC = -21765.20219267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.42466447
PAW double counting = 20693.78325578 -20550.21537012
entropy T*S EENTRO = 0.02580345
eigenvalues EBANDS = -2156.76257853
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.68586191 eV
energy without entropy = -366.71166536 energy(sigma->0) = -366.69446306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1398520E-01 (-0.7240383E-03)
number of electron 183.9999866 magnetization
augmentation part 6.2959412 magnetization
Broyden mixing:
rms(total) = 0.82341E-02 rms(broyden)= 0.82265E-02
rms(prec ) = 0.12736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6430
4.6230 2.4205 2.4205 1.0349 1.0349 1.1692 1.1692 1.0669 0.8814 0.6099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15444.01885012
-Hartree energ DENC = -21777.78511046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.51715280
PAW double counting = 20674.48411948 -20530.91635916
entropy T*S EENTRO = 0.02569861
eigenvalues EBANDS = -2144.28590410
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.69984711 eV
energy without entropy = -366.72554572 energy(sigma->0) = -366.70841331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9408587E-02 (-0.4058941E-03)
number of electron 183.9999866 magnetization
augmentation part 6.2959512 magnetization
Broyden mixing:
rms(total) = 0.56873E-02 rms(broyden)= 0.56841E-02
rms(prec ) = 0.76272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6631
5.3145 2.4579 2.4579 1.2332 1.2332 1.0110 1.0110 1.1061 0.9273 0.9273
0.6144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15444.01885012
-Hartree energ DENC = -21787.37979143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.57707390
PAW double counting = 20660.93583462 -20517.36172391
entropy T*S EENTRO = 0.02571335
eigenvalues EBANDS = -2134.76691794
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.70925570 eV
energy without entropy = -366.73496905 energy(sigma->0) = -366.71782681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8321296E-02 (-0.9787760E-04)
number of electron 183.9999866 magnetization
augmentation part 6.2964125 magnetization
Broyden mixing:
rms(total) = 0.53159E-02 rms(broyden)= 0.53146E-02
rms(prec ) = 0.64036E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6917
5.5041 2.5974 2.5974 1.4864 1.4864 1.0124 1.0124 1.1031 1.0433 1.0433
0.8028 0.6110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15444.01885012
-Hartree energ DENC = -21790.06433412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.57943113
PAW double counting = 20664.20769604 -20520.63131208
entropy T*S EENTRO = 0.02570389
eigenvalues EBANDS = -2132.09531758
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.71757699 eV
energy without entropy = -366.74328088 energy(sigma->0) = -366.72614495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9378833E-02 (-0.5905005E-04)
number of electron 183.9999866 magnetization
augmentation part 6.2958976 magnetization
Broyden mixing:
rms(total) = 0.25251E-02 rms(broyden)= 0.25244E-02
rms(prec ) = 0.33968E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7804
6.6843 2.9759 2.2379 2.2379 1.3226 1.3226 0.9971 0.9971 0.9863 0.9863
0.8924 0.8924 0.6117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15444.01885012
-Hartree energ DENC = -21791.49933625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.57407394
PAW double counting = 20679.85869983 -20536.28360052
entropy T*S EENTRO = 0.02570636
eigenvalues EBANDS = -2130.66305489
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.72695583 eV
energy without entropy = -366.75266218 energy(sigma->0) = -366.73552461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.4671860E-02 (-0.2131117E-04)
number of electron 183.9999866 magnetization
augmentation part 6.2959493 magnetization
Broyden mixing:
rms(total) = 0.18807E-02 rms(broyden)= 0.18803E-02
rms(prec ) = 0.24087E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8134
7.1115 3.2705 2.2004 2.2004 1.3788 1.3788 1.2563 1.0656 1.0656 1.0348
1.0348 0.9431 0.8343 0.6122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15444.01885012
-Hartree energ DENC = -21792.46771982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.56513132
PAW double counting = 20681.85030492 -20538.27288964
entropy T*S EENTRO = 0.02572022
eigenvalues EBANDS = -2129.69273041
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.73162769 eV
energy without entropy = -366.75734791 energy(sigma->0) = -366.74020109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.3170541E-02 (-0.1926668E-04)
number of electron 183.9999866 magnetization
augmentation part 6.2959564 magnetization
Broyden mixing:
rms(total) = 0.11021E-02 rms(broyden)= 0.11012E-02
rms(prec ) = 0.14670E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8178
7.3615 3.6333 2.3067 2.3067 1.3970 1.3970 1.0240 1.0240 1.1665 1.1665
1.0255 1.0255 0.9844 0.8355 0.6123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15444.01885012
-Hartree energ DENC = -21792.79937748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.55942623
PAW double counting = 20680.71414463 -20537.13683119
entropy T*S EENTRO = 0.02572291
eigenvalues EBANDS = -2129.35843903
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.73479823 eV
energy without entropy = -366.76052114 energy(sigma->0) = -366.74337253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1528129E-02 (-0.5459767E-05)
number of electron 183.9999866 magnetization
augmentation part 6.2958732 magnetization
Broyden mixing:
rms(total) = 0.71201E-03 rms(broyden)= 0.71183E-03
rms(prec ) = 0.97397E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9002
7.9278 4.1972 2.4971 2.4971 1.6198 1.6198 1.1588 1.1588 1.0858 1.0858
1.0499 1.0499 1.0517 0.9467 0.8441 0.6123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15444.01885012
-Hartree energ DENC = -21792.95168334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.55735001
PAW double counting = 20681.74703086 -20538.17006909
entropy T*S EENTRO = 0.02572422
eigenvalues EBANDS = -2129.20523473
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.73632636 eV
energy without entropy = -366.76205058 energy(sigma->0) = -366.74490110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.1293802E-02 (-0.7408825E-05)
number of electron 183.9999866 magnetization
augmentation part 6.2959185 magnetization
Broyden mixing:
rms(total) = 0.58041E-03 rms(broyden)= 0.58004E-03
rms(prec ) = 0.69453E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9074
8.1099 4.9264 2.5269 2.5269 1.8567 1.3570 1.3570 1.1200 1.1200 1.0806
1.0806 1.0217 1.0217 0.6123 0.9372 0.9372 0.8333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15444.01885012
-Hartree energ DENC = -21793.05596665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.55463788
PAW double counting = 20681.22716304 -20537.65003505
entropy T*S EENTRO = 0.02572262
eigenvalues EBANDS = -2129.09969772
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.73762016 eV
energy without entropy = -366.76334278 energy(sigma->0) = -366.74619437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3488437E-03 (-0.9342353E-06)
number of electron 183.9999866 magnetization
augmentation part 6.2958681 magnetization
Broyden mixing:
rms(total) = 0.34691E-03 rms(broyden)= 0.34685E-03
rms(prec ) = 0.43933E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9405
8.4305 5.1537 2.6472 2.6472 1.7733 1.7733 1.2189 1.2189 1.3138 1.3138
1.0534 1.0534 1.0170 1.0170 0.6123 0.9211 0.9211 0.8437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15444.01885012
-Hartree energ DENC = -21793.09370630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.55486216
PAW double counting = 20681.15135768 -20537.57450293
entropy T*S EENTRO = 0.02572509
eigenvalues EBANDS = -2129.06226042
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.73796900 eV
energy without entropy = -366.76369409 energy(sigma->0) = -366.74654403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2622636E-03 (-0.1618327E-05)
number of electron 183.9999866 magnetization
augmentation part 6.2958461 magnetization
Broyden mixing:
rms(total) = 0.38192E-03 rms(broyden)= 0.38158E-03
rms(prec ) = 0.42538E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9154
8.3717 5.5639 2.8359 2.5753 1.9459 1.9459 1.1112 1.1112 1.2181 1.2181
1.0581 1.0581 0.6123 0.9998 0.9998 0.9941 0.9941 0.9457 0.8342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15444.01885012
-Hartree energ DENC = -21793.13134181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.55489323
PAW double counting = 20680.34677334 -20536.76985722
entropy T*S EENTRO = 0.02572508
eigenvalues EBANDS = -2129.02497960
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.73823127 eV
energy without entropy = -366.76395634 energy(sigma->0) = -366.74680629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8011914E-04 (-0.1600481E-06)
number of electron 183.9999866 magnetization
augmentation part 6.2958437 magnetization
Broyden mixing:
rms(total) = 0.26501E-03 rms(broyden)= 0.26499E-03
rms(prec ) = 0.29981E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9485
8.5316 5.7714 3.2261 2.5159 2.3322 1.5941 1.5941 1.1596 1.1596 1.2907
1.2907 1.0587 1.0587 1.0255 1.0255 0.6123 1.0655 0.9056 0.9056 0.8461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15444.01885012
-Hartree energ DENC = -21793.13466977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.55485946
PAW double counting = 20680.36147989 -20536.78452938
entropy T*S EENTRO = 0.02572487
eigenvalues EBANDS = -2129.02173217
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.73831138 eV
energy without entropy = -366.76403625 energy(sigma->0) = -366.74688634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8634972E-04 (-0.4683949E-06)
number of electron 183.9999866 magnetization
augmentation part 6.2958633 magnetization
Broyden mixing:
rms(total) = 0.14103E-03 rms(broyden)= 0.14072E-03
rms(prec ) = 0.16133E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9542
8.5851 6.1590 3.6142 2.5168 2.5168 1.7357 1.7357 1.1150 1.1150 1.1862
1.1862 1.0415 1.0415 1.1592 1.0296 1.0296 0.6123 0.9520 0.9520 0.8474
0.9070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15444.01885012
-Hartree energ DENC = -21793.15151396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.55494711
PAW double counting = 20680.27896111 -20536.70195391
entropy T*S EENTRO = 0.02572351
eigenvalues EBANDS = -2129.00511731
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.73839773 eV
energy without entropy = -366.76412124 energy(sigma->0) = -366.74697224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2941892E-04 (-0.1342528E-06)
number of electron 183.9999866 magnetization
augmentation part 6.2958620 magnetization
Broyden mixing:
rms(total) = 0.15283E-03 rms(broyden)= 0.15279E-03
rms(prec ) = 0.16441E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9512
8.6016 6.4208 3.9204 2.5671 2.5671 1.7652 1.7652 1.0747 1.0747 1.2335
1.2335 1.0533 1.0533 1.1990 1.1990 1.0182 1.0182 0.6123 0.9819 0.8727
0.8727 0.8219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15444.01885012
-Hartree energ DENC = -21793.15934498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.55501220
PAW double counting = 20680.36499807 -20536.78799669
entropy T*S EENTRO = 0.02572324
eigenvalues EBANDS = -2128.99737471
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.73842715 eV
energy without entropy = -366.76415039 energy(sigma->0) = -366.74700157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1431564E-04 (-0.5666627E-07)
number of electron 183.9999866 magnetization
augmentation part 6.2958581 magnetization
Broyden mixing:
rms(total) = 0.10989E-03 rms(broyden)= 0.10988E-03
rms(prec ) = 0.11865E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9766
8.7079 6.7115 4.3131 2.5864 2.5864 1.9199 1.9199 1.1401 1.1401 1.1947
1.1947 1.3114 1.3114 1.0530 1.0530 1.0176 1.0176 0.6123 0.9944 0.9944
0.9094 0.9094 0.8624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15444.01885012
-Hartree energ DENC = -21793.16461444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.55507149
PAW double counting = 20680.42870584 -20536.85170485
entropy T*S EENTRO = 0.02572337
eigenvalues EBANDS = -2128.99217859
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.73844147 eV
energy without entropy = -366.76416484 energy(sigma->0) = -366.74701593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1232818E-04 (-0.8454699E-07)
number of electron 183.9999866 magnetization
augmentation part 6.2958539 magnetization
Broyden mixing:
rms(total) = 0.77260E-04 rms(broyden)= 0.77174E-04
rms(prec ) = 0.82601E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9720
8.7845 6.8604 4.5971 2.7327 2.4383 2.1462 1.9258 1.1165 1.1165 1.2199
1.2199 1.3314 1.3314 1.2663 1.0597 1.0597 1.0136 1.0136 0.6123 1.0340
0.9337 0.8358 0.8396 0.8396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15444.01885012
-Hartree energ DENC = -21793.16866381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.55502480
PAW double counting = 20680.35685511 -20536.77985222
entropy T*S EENTRO = 0.02572368
eigenvalues EBANDS = -2128.98809707
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.73845380 eV
energy without entropy = -366.76417748 energy(sigma->0) = -366.74702836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.6104461E-05 (-0.3117305E-07)
number of electron 183.9999866 magnetization
augmentation part 6.2958539 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15444.01885012
-Hartree energ DENC = -21793.16990290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 472.55499150
PAW double counting = 20680.37881527 -20536.80180774
entropy T*S EENTRO = 0.02572384
eigenvalues EBANDS = -2128.98683558
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.73845990 eV
energy without entropy = -366.76418374 energy(sigma->0) = -366.74703452
--------------------------------------------------------------------------------------------------------
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 -57.6107 2 -57.4685 3 -58.0133 4 -57.2770 5 -56.8349
6 -57.9030 7 -93.0766 8 -93.5501 9 -93.4260 10 -91.2671
11 -92.7872 12 -93.1336 13 -93.1614 14 -93.0301 15 -92.5931
16 -92.7598 17 -79.4854 18 -79.6409 19 -80.4759 20 -80.2827
21 -79.2954 22 -79.6862 23 -80.2680 24 -80.4063 25 -71.0912
26 -72.2870 27 -71.0919 28 -71.9081 29 -72.4083 30 -72.1806
31 -41.8383 32 -41.6996 33 -43.6423 34 -41.3271 35 -41.2202
36 -41.4134 37 -41.7943 38 -41.8453 39 -41.7643 40 -44.8897
41 -44.8495 42 -41.2246 43 -41.1752 44 -39.7955 45 -39.3453
46 -39.8935 47 -39.7087 48 -42.8657 49 -42.9665 50 -48.5834
51 -42.9354 52 -41.2885 53 -41.1109 54 -44.4081 55 -46.2656
56 -46.0088 57 -44.4065 58 -42.0283 59 -41.9314 60 -41.8646
61 -44.8227 62 -44.7590 63 -39.6892 64 -39.9347 65 -39.6423
66 -39.4873 67 -39.7635 68 -39.6403 69 -43.0928 70 -43.4225
71 -42.8884 72 -42.9731
E-fermi : -4.3531 XC(G=0): -1.0139 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2149 2.00000
2 -25.0751 2.00000
3 -24.6062 2.00000
4 -24.5458 2.00000
5 -24.1394 2.00000
6 -24.1341 2.00000
7 -23.5650 2.00000
8 -23.5508 2.00000
9 -20.8071 2.00000
10 -20.6533 2.00000
11 -20.3443 2.00000
12 -20.1706 2.00000
13 -19.5203 2.00000
14 -18.4763 2.00000
15 -18.3962 2.00000
16 -17.3338 2.00000
17 -17.3235 2.00000
18 -16.8004 2.00000
19 -16.4099 2.00000
20 -16.1475 2.00000
21 -14.0689 2.00000
22 -13.8321 2.00000
23 -13.5795 2.00000
24 -13.5309 2.00000
25 -12.9190 2.00000
26 -12.7789 2.00000
27 -12.6391 2.00000
28 -12.5491 2.00000
29 -12.4639 2.00000
30 -12.3970 2.00000
31 -11.8647 2.00000
32 -11.7585 2.00000
33 -11.6484 2.00000
34 -11.5872 2.00000
35 -11.4584 2.00000
36 -11.3232 2.00000
37 -11.1198 2.00000
38 -10.3649 2.00000
39 -10.3023 2.00000
40 -10.2698 2.00000
41 -10.0342 2.00000
42 -10.0094 2.00000
43 -9.9736 2.00000
44 -9.8575 2.00000
45 -9.8365 2.00000
46 -9.7810 2.00000
47 -9.6917 2.00000
48 -9.5608 2.00000
49 -9.5387 2.00000
50 -9.3972 2.00000
51 -9.2775 2.00000
52 -9.1422 2.00000
53 -9.1200 2.00000
54 -9.0983 2.00000
55 -8.8724 2.00000
56 -8.7384 2.00000
57 -8.6814 2.00000
58 -8.6740 2.00000
59 -8.3794 2.00000
60 -8.3741 2.00000
61 -8.3141 2.00000
62 -8.2263 2.00000
63 -8.1533 2.00000
64 -8.1223 2.00000
65 -8.0746 2.00000
66 -7.8910 2.00000
67 -7.8428 2.00000
68 -7.7719 2.00000
69 -7.7307 2.00000
70 -7.7080 2.00000
71 -7.5330 2.00000
72 -7.4741 2.00000
73 -7.3559 2.00000
74 -7.2692 2.00000
75 -7.1961 2.00000
76 -7.0762 2.00000
77 -7.0421 2.00000
78 -6.8239 2.00000
79 -6.7741 2.00000
80 -6.7119 2.00000
81 -6.4892 2.00000
82 -6.4603 2.00000
83 -6.2188 2.00000
84 -6.0458 2.00000
85 -6.0334 2.00000
86 -5.7822 2.00000
87 -5.5340 2.00000
88 -5.4732 2.00000
89 -5.2937 2.00000
90 -5.2552 2.00000
91 -4.6083 2.07016
92 -4.4960 1.92984
93 -1.7104 -0.00000
94 -0.7795 -0.00000
95 -0.7526 -0.00000
96 -0.3743 -0.00000
97 -0.2872 -0.00000
98 -0.1485 -0.00000
99 -0.0730 -0.00000
100 -0.0242 -0.00000
101 0.0744 -0.00000
102 0.1764 -0.00000
103 0.2636 -0.00000
104 0.3113 -0.00000
105 0.3763 -0.00000
106 0.4091 -0.00000
107 0.4512 -0.00000
108 0.4759 -0.00000
109 0.5917 -0.00000
110 0.6036 -0.00000
111 0.6478 -0.00000
112 0.6634 -0.00000
113 0.6918 -0.00000
114 0.7254 -0.00000
115 0.7383 -0.00000
116 0.7698 -0.00000
117 0.8148 -0.00000
118 0.8553 -0.00000
119 0.8814 -0.00000
120 0.9018 -0.00000
121 0.9454 -0.00000
122 0.9650 -0.00000
123 0.9942 0.00000
124 1.0289 0.00000
125 1.0511 0.00000
126 1.0801 0.00000
127 1.0994 0.00000
128 1.1417 0.00000
129 1.1647 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
10.183 13.541 0.001 0.003 -0.001 -0.003 -0.010 0.002
13.541 18.005 0.001 0.004 -0.001 -0.004 -0.013 0.002
0.001 0.001 -4.317 0.002 -0.003 8.446 -0.003 0.005
0.003 0.004 0.002 -4.315 0.001 -0.003 8.442 -0.001
-0.001 -0.001 -0.003 0.001 -4.311 0.005 -0.001 8.434
-0.003 -0.004 8.446 -0.003 0.005 -18.661 0.006 -0.010
-0.010 -0.013 -0.003 8.442 -0.001 0.006 -18.653 0.002
0.002 0.002 0.005 -0.001 8.434 -0.010 0.002 -18.637
total augmentation occupancy for first ion, spin component: 1
7.424 -3.172 0.081 0.181 0.009 0.012 0.029 0.001
-3.172 1.383 -0.062 -0.147 0.003 -0.007 -0.016 -0.001
0.081 -0.062 1.597 -0.004 -0.007 0.139 -0.004 0.006
0.181 -0.147 -0.004 1.603 0.008 -0.004 0.134 -0.001
0.009 0.003 -0.007 0.008 1.637 0.005 -0.001 0.127
0.012 -0.007 0.139 -0.004 0.005 0.012 -0.001 0.001
0.029 -0.016 -0.004 0.134 -0.001 -0.001 0.011 -0.000
0.001 -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 4440.65868 4884.00658 6119.34140 497.72039 -578.17147 1080.61217
Hartree 6476.09012 6911.84680 8405.23316 473.41072 -467.28890 1038.76832
E(xc) -729.53913 -730.73288 -729.83994 0.09504 -0.58163 -0.41513
Local -12901.50537-13754.99730-16496.38922 -966.61527 1009.70651 -2115.43787
n-local -74.69387 -55.81760 -74.05264 -4.38650 3.60222 3.65417
augment 10.99412 8.93750 9.74940 -0.19052 1.48566 -0.69984
Kinetic 2788.76874 2770.53353 2765.06238 6.99047 25.64975 2.16805
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 23.5360385 46.5393587 11.8672805 7.0243236 -5.5978468 8.6498639
in kB 4.1898786 8.2849228 2.1126098 1.2504680 -0.9965270 1.5398462
external PRESSURE = 4.8624704 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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-.250E+02 -.551E+02 -.582E+02 0.258E+02 0.618E+02 0.602E+02 -.714E+00 -.684E+01 -.187E+01 0.135E-04 0.543E-04 0.125E-05
-.808E+02 0.577E+02 -.462E+02 0.882E+02 -.627E+02 0.481E+02 -.638E+01 0.431E+01 -.172E+01 0.566E-04 -.275E-04 -.761E-05
-.701E+02 0.133E+02 0.671E+02 0.751E+02 -.119E+02 -.720E+02 -.505E+01 -.142E+01 0.491E+01 0.425E-04 0.337E-04 -.194E-04
-.342E+02 0.868E+02 -.296E+02 0.361E+02 -.928E+02 0.338E+02 -.183E+01 0.575E+01 -.408E+01 0.111E-04 -.136E-04 0.383E-04
-----------------------------------------------------------------------------------------------
0.425E+02 -.305E+02 -.136E+02 0.000E+00 0.114E-12 0.924E-13 -.424E+02 0.305E+02 0.137E+02 -.448E-03 -.135E-02 0.260E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.75502 10.48782 5.17673 -0.186667 0.074290 0.048635
8.36929 7.88837 4.46793 0.026963 -0.258086 0.060185
4.45950 9.06893 3.69284 -0.017110 -0.034475 -0.031891
19.57809 13.13803 7.04090 -0.639175 -3.459096 0.710088
17.02394 11.60968 7.97646 8.372687 4.207475 -16.191693
17.58801 15.49496 6.99916 -0.643336 0.411219 0.223629
8.33500 9.73063 4.56579 0.741214 0.438322 0.210433
5.37639 10.67657 3.96408 -0.114996 0.065338 -0.110803
11.03530 10.74090 5.70671 -0.910518 -3.984768 -1.291793
13.43066 9.40186 5.03277 -3.005929 -9.929664 3.490100
11.47279 8.27405 7.54956 0.915536 1.822072 -1.278133
18.37032 11.58426 6.68021 0.281868 1.316039 -0.774865
19.06473 14.73903 6.28513 -0.877544 -3.384075 -0.015463
18.84333 8.39904 6.24389 -0.443719 -0.013365 -0.625296
16.79720 6.49576 5.21169 -0.416665 0.123834 -0.606771
16.68494 7.38781 8.14142 -0.127849 -0.697843 -0.326006
8.76500 10.34996 3.09989 0.264935 -0.052432 -0.080907
9.46341 10.26041 5.67693 -0.551518 0.382720 -0.241854
6.13238 11.21643 2.56559 0.116243 -0.169567 0.351580
4.30161 11.88620 4.38186 0.500247 0.027213 -0.301063
17.64497 11.84718 5.22841 -1.422464 -2.486223 1.960471
18.86705 9.99303 6.56599 -0.018755 1.401730 0.886029
18.92538 14.34615 4.67393 -0.184906 -0.099865 0.282640
20.34378 15.62142 6.47719 2.687032 3.156064 0.646692
11.89602 9.28898 6.04849 0.031680 -1.066874 0.994153
10.70753 9.19301 8.82727 -0.036741 -0.590750 -0.752393
13.25622 10.79843 4.70491 -17.975767 -4.310142 1.759243
17.35677 7.50082 6.51338 0.771146 0.508654 0.659864
17.77598 7.70804 9.42833 -0.909652 0.981999 -0.240661
17.80607 5.23307 4.62291 0.220037 0.036486 -0.146695
6.43792 9.92132 6.06479 -0.152121 0.015763 0.067886
7.04686 11.49510 5.52206 -0.040926 -0.013734 0.026472
8.06411 10.82255 2.62121 -0.270165 0.137641 -0.129195
8.21912 7.42230 5.44700 -0.037488 -0.101712 0.161264
9.32576 7.52140 4.06974 0.073918 0.104892 0.012539
7.58608 7.52769 3.79398 -0.186794 -0.087906 -0.120683
3.66238 9.18032 2.94104 -0.002110 -0.049965 0.030719
4.00425 8.72466 4.63663 -0.032303 -0.004122 -0.060368
5.14205 8.27181 3.35150 -0.058269 0.092391 0.009170
5.58799 11.65935 1.90659 -0.231864 0.180589 -0.256731
3.48166 11.61234 4.79719 -0.487109 -0.113435 0.234251
11.35589 11.34523 4.12972 -1.058091 0.759134 1.527471
11.19226 11.77880 6.56926 0.217450 2.383814 1.983932
14.36400 9.00047 5.86946 3.583317 -1.461858 2.918324
13.41486 8.45004 4.02319 -0.110186 -1.674184 -1.924273
10.55287 7.22094 7.12575 -0.372281 -0.422854 -0.003452
12.78126 7.74269 8.08662 -0.336993 0.070377 -0.136749
9.72126 9.46106 8.69315 0.696265 0.143715 0.432329
11.27278 9.72508 9.49109 -0.488435 0.057253 -0.182316
13.78501 11.33676 4.57129 18.247496 19.126715 -5.219472
12.02186 11.79768 4.95708 1.247194 -1.579686 -2.204526
19.40018 13.00085 8.13407 0.327561 0.796624 -0.120252
20.62140 12.77661 6.88309 -0.277156 0.630601 -0.201506
17.87533 12.45948 4.59061 1.139583 2.413637 -2.105419
17.15523 11.95036 8.70266 4.529868 9.530853 19.553416
17.04137 10.79538 8.08862 -1.177838 -20.479481 2.706585
16.32209 12.01341 7.66633 -12.150048 5.893905 -5.820840
17.55278 16.47727 6.54131 -0.286099 0.720796 -0.158995
17.59410 15.64053 8.08108 0.196305 -0.028698 0.249621
16.65904 14.99523 6.74755 -0.366537 -0.306897 -0.172326
19.01260 15.09767 4.09069 0.047317 0.587781 -0.748604
20.41936 16.24704 7.22793 0.030494 -0.330854 -0.551603
19.07305 8.33901 4.77192 0.131196 -0.338582 -0.071673
19.97213 7.90761 7.03568 0.320491 -0.445966 0.202441
15.55800 5.85055 5.68969 -0.205180 -0.086287 0.168446
16.51819 7.33743 4.00476 0.085892 -0.029364 0.119501
15.59445 8.34747 8.34717 -0.250114 0.341042 -0.003134
16.13938 5.99248 8.26868 0.122972 0.130273 0.031491
17.89082 8.68777 9.68752 0.081030 -0.155580 0.125064
18.58276 7.17371 9.63390 1.035351 -0.675542 0.217957
18.53146 5.43649 3.93915 -0.009434 0.018272 0.004628
18.06973 4.44129 5.19604 0.027562 -0.165590 0.141155
-----------------------------------------------------------------------------------
total drift: 0.016557 -0.049728 0.056047
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -366.7384599016 eV
energy without entropy= -366.7641837429 energy(sigma->0) = -366.74703452
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.508 0.013 2.195
2 0.673 1.517 0.017 2.208
3 0.671 1.503 0.017 2.191
4 0.675 1.453 0.013 2.141
5 0.775 1.983 0.040 2.797
6 0.677 1.544 0.018 2.239
7 0.672 0.971 0.335 1.979
8 0.673 0.962 0.318 1.952
9 0.677 0.976 0.318 1.971
10 0.742 1.210 0.400 2.352
11 0.676 0.937 0.204 1.816
12 0.663 0.920 0.312 1.895
13 0.682 1.038 0.390 2.110
14 0.675 0.969 0.282 1.926
15 0.680 0.991 0.245 1.916
16 0.681 0.985 0.237 1.903
17 1.243 2.959 0.010 4.212
18 1.241 2.961 0.005 4.208
19 1.242 2.956 0.010 4.207
20 1.245 2.947 0.011 4.204
21 1.236 3.007 0.011 4.254
22 1.232 2.979 0.004 4.215
23 1.248 2.954 0.011 4.213
24 1.244 2.988 0.011 4.243
25 0.974 2.141 0.006 3.120
26 0.955 2.224 0.013 3.192
27 1.032 2.452 0.020 3.505
28 0.975 2.189 0.006 3.170
29 0.964 2.252 0.014 3.230
30 0.965 2.238 0.014 3.217
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.151 0.006 0.000 0.157
34 0.163 0.002 0.000 0.165
35 0.160 0.002 0.000 0.163
36 0.163 0.002 0.000 0.165
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.160 0.002 0.000 0.163
40 0.156 0.006 0.000 0.163
41 0.158 0.006 0.000 0.165
42 0.129 0.001 0.000 0.130
43 0.168 0.001 0.000 0.169
44 0.179 0.001 0.000 0.180
45 0.168 0.001 0.000 0.169
46 0.155 0.001 0.000 0.156
47 0.148 0.001 0.000 0.149
48 0.156 0.004 0.000 0.160
49 0.158 0.004 0.000 0.163
50 0.264 0.013 0.001 0.277
51 0.110 0.002 0.000 0.112
52 0.158 0.002 0.000 0.161
53 0.157 0.002 0.000 0.159
54 0.170 0.008 0.001 0.179
55 0.253 0.007 0.000 0.260
56 0.248 0.007 0.000 0.255
57 0.227 0.006 0.000 0.233
58 0.165 0.002 0.000 0.167
59 0.162 0.002 0.000 0.165
60 0.164 0.002 0.000 0.166
61 0.160 0.006 0.000 0.167
62 0.150 0.005 0.000 0.156
63 0.153 0.001 0.000 0.153
64 0.156 0.001 0.000 0.156
65 0.154 0.001 0.000 0.154
66 0.151 0.001 0.000 0.151
67 0.154 0.001 0.000 0.155
68 0.151 0.001 0.000 0.151
69 0.160 0.004 0.000 0.165
70 0.168 0.005 0.000 0.173
71 0.161 0.004 0.000 0.165
72 0.163 0.004 0.000 0.167
--------------------------------------------------
tot 33.73 56.85 3.31 93.89
total amount of memory used by VASP MPI-rank0 563011. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7979. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 675.220
User time (sec): 603.708
System time (sec): 71.512
Elapsed time (sec): 677.692
Maximum memory used (kb): 1293100.
Average memory used (kb): N/A
Minor page faults: 363785
Major page faults: 0
Voluntary context switches: 12273