./iterations/neb0_image06_iter6_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
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 2024.09.28 23:59:37
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.368 0.571 0.412- 31 1.10 32 1.10 8 1.87 7 1.88
2 0.363 0.459 0.557- 34 1.10 36 1.10 35 1.10 7 1.87
3 0.460 0.501 0.393- 37 1.09 39 1.09 38 1.10 8 1.87
4 0.623 0.622 0.351- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.591 0.528 0.503- 56 1.10 57 1.10 55 1.10 12 1.86
6 0.636 0.728 0.505- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.344 0.544 0.523- 18 1.66 17 1.66 2 1.87 1 1.88
8 0.429 0.581 0.408- 20 1.67 19 1.69 1 1.87 3 1.87
9 0.239 0.547 0.557- 43 1.49 42 1.50 18 1.63 25 1.75
10 0.197 0.460 0.699- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.220 0.401 0.516- 46 1.49 47 1.49 26 1.72 25 1.76
12 0.581 0.559 0.388- 22 1.63 21 1.67 5 1.86 4 1.88
13 0.618 0.711 0.387- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.574 0.435 0.248- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.543 0.300 0.315- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.642 0.331 0.317- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.357 0.601 0.599- 33 0.98 7 1.66
18 0.289 0.542 0.516- 9 1.63 7 1.66
19 0.442 0.617 0.507- 40 0.97 8 1.69
20 0.442 0.633 0.324- 41 0.97 8 1.67
21 0.531 0.596 0.383- 54 0.98 12 1.67
22 0.581 0.495 0.321- 12 1.63 14 1.64
23 0.563 0.725 0.376- 61 0.97 13 1.68
24 0.645 0.760 0.318- 62 0.97 13 1.66
25 0.219 0.469 0.591- 9 1.75 10 1.75 11 1.76
26 0.214 0.422 0.406- 49 1.02 48 1.02 11 1.72
27 0.146 0.499 0.719- 50 1.02 51 1.02 10 1.73
28 0.587 0.357 0.291- 14 1.73 16 1.76 15 1.76
29 0.683 0.377 0.265- 69 1.02 70 1.02 16 1.72
30 0.519 0.257 0.228- 72 1.02 71 1.02 15 1.72
31 0.358 0.535 0.360- 1 1.10
32 0.352 0.619 0.395- 1 1.10
33 0.387 0.619 0.589- 17 0.98
34 0.355 0.420 0.508- 2 1.10
35 0.347 0.445 0.621- 2 1.10
36 0.400 0.458 0.567- 2 1.10
37 0.496 0.510 0.390- 3 1.09
38 0.451 0.477 0.330- 3 1.10
39 0.454 0.465 0.448- 3 1.09
40 0.473 0.631 0.513- 19 0.97
41 0.474 0.635 0.313- 20 0.97
42 0.237 0.591 0.637- 9 1.50
43 0.210 0.575 0.485- 9 1.49
44 0.190 0.387 0.713- 10 1.49
45 0.228 0.490 0.765- 10 1.49
46 0.263 0.364 0.522- 11 1.49
47 0.182 0.356 0.543- 11 1.49
48 0.241 0.437 0.370- 26 1.02
49 0.186 0.446 0.384- 26 1.02
50 0.146 0.549 0.734- 27 1.02
51 0.118 0.486 0.685- 27 1.02
52 0.657 0.604 0.370- 4 1.10
53 0.623 0.623 0.277- 4 1.10
54 0.533 0.645 0.378- 21 0.98
55 0.623 0.501 0.506- 5 1.10
56 0.565 0.492 0.524- 5 1.10
57 0.592 0.568 0.553- 5 1.10
58 0.630 0.780 0.523- 6 1.10
59 0.671 0.716 0.514- 6 1.10
60 0.617 0.697 0.552- 6 1.10
61 0.552 0.771 0.373- 23 0.97
62 0.663 0.796 0.343- 24 0.97
63 0.527 0.433 0.220- 14 1.49
64 0.604 0.451 0.171- 14 1.49
65 0.563 0.250 0.376- 15 1.49
66 0.507 0.338 0.358- 15 1.49
67 0.651 0.337 0.414- 16 1.49
68 0.645 0.260 0.288- 16 1.49
69 0.696 0.418 0.296- 29 1.02
70 0.686 0.380 0.198- 29 1.02
71 0.497 0.280 0.187- 30 1.02
72 0.537 0.222 0.194- 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)
0.367574970 0.570659420 0.412080440
0.363213660 0.458778510 0.557474600
0.460205590 0.500500360 0.393068270
0.623288040 0.622049240 0.350883830
0.591192930 0.527575100 0.503208730
0.635752220 0.727579460 0.504594190
0.344308860 0.543981010 0.522780020
0.429436960 0.581060290 0.407644440
0.238890050 0.546670550 0.557029620
0.196738050 0.460362050 0.698637990
0.219750460 0.400976430 0.516151180
0.580610650 0.559485330 0.388353560
0.617650690 0.710532620 0.387411430
0.574482920 0.434634290 0.248218460
0.543407180 0.300313150 0.314868240
0.641608410 0.331201090 0.316557550
0.357420200 0.600746420 0.598771910
0.289252930 0.542135390 0.515831050
0.442070550 0.616580090 0.506655610
0.441987840 0.633248220 0.324497800
0.530767300 0.596274990 0.382901970
0.580924840 0.495153130 0.321230590
0.562715150 0.725342410 0.375863900
0.645449570 0.759834880 0.317596460
0.219195130 0.468623180 0.591233050
0.213682600 0.422283760 0.405796710
0.146298910 0.499384130 0.718783230
0.587010410 0.356582980 0.291251080
0.682655670 0.377376140 0.265430920
0.519432550 0.257105280 0.227864400
0.357567660 0.534892740 0.359789430
0.351933640 0.618983970 0.395078320
0.387291510 0.619140270 0.589150640
0.354502250 0.420198020 0.508136970
0.347498170 0.444974280 0.621182770
0.399553970 0.457562430 0.567422600
0.495827970 0.510364810 0.389911230
0.450736330 0.476784450 0.329945490
0.454125650 0.465428640 0.447632260
0.472881720 0.630857900 0.512814390
0.473925660 0.635138140 0.312870200
0.237158630 0.590944860 0.637301730
0.210022910 0.574880770 0.485398720
0.190031160 0.387268550 0.712939200
0.228275920 0.489541500 0.764697110
0.263048010 0.364430530 0.521971750
0.182176530 0.356258680 0.542743350
0.240686040 0.436796730 0.369660760
0.185665730 0.445525260 0.383526280
0.145534940 0.548982980 0.733825570
0.118269510 0.485643790 0.685254720
0.656652580 0.603715050 0.369674380
0.622513720 0.622834310 0.277246390
0.532671290 0.645024480 0.378138680
0.623318640 0.501029170 0.505877670
0.565102590 0.492043970 0.523530830
0.592128180 0.568092960 0.552816050
0.630497590 0.780354560 0.522786910
0.671345910 0.716184190 0.513983160
0.616782920 0.697029750 0.552379630
0.552317080 0.771227420 0.372994080
0.663285720 0.795592630 0.342660910
0.526885630 0.432748160 0.219562070
0.603746150 0.450736020 0.170808610
0.563370250 0.249556520 0.375971480
0.506639440 0.338271130 0.358050070
0.650867340 0.337299750 0.414055760
0.645366160 0.259800210 0.288456070
0.695870220 0.418221340 0.295725870
0.685623380 0.380387970 0.198047790
0.497318900 0.280460210 0.186902810
0.536929430 0.221697230 0.193957680
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)
0.36757497 0.57065942 0.41208044
0.36321366 0.45877851 0.55747460
0.46020559 0.50050036 0.39306827
0.62328804 0.62204924 0.35088383
0.59119293 0.52757510 0.50320873
0.63575222 0.72757946 0.50459419
0.34430886 0.54398101 0.52278002
0.42943696 0.58106029 0.40764444
0.23889005 0.54667055 0.55702962
0.19673805 0.46036205 0.69863799
0.21975046 0.40097643 0.51615118
0.58061065 0.55948533 0.38835356
0.61765069 0.71053262 0.38741143
0.57448292 0.43463429 0.24821846
0.54340718 0.30031315 0.31486824
0.64160841 0.33120109 0.31655755
0.35742020 0.60074642 0.59877191
0.28925293 0.54213539 0.51583105
0.44207055 0.61658009 0.50665561
0.44198784 0.63324822 0.32449780
0.53076730 0.59627499 0.38290197
0.58092484 0.49515313 0.32123059
0.56271515 0.72534241 0.37586390
0.64544957 0.75983488 0.31759646
0.21919513 0.46862318 0.59123305
0.21368260 0.42228376 0.40579671
0.14629891 0.49938413 0.71878323
0.58701041 0.35658298 0.29125108
0.68265567 0.37737614 0.26543092
0.51943255 0.25710528 0.22786440
0.35756766 0.53489274 0.35978943
0.35193364 0.61898397 0.39507832
0.38729151 0.61914027 0.58915064
0.35450225 0.42019802 0.50813697
0.34749817 0.44497428 0.62118277
0.39955397 0.45756243 0.56742260
0.49582797 0.51036481 0.38991123
0.45073633 0.47678445 0.32994549
0.45412565 0.46542864 0.44763226
0.47288172 0.63085790 0.51281439
0.47392566 0.63513814 0.31287020
0.23715863 0.59094486 0.63730173
0.21002291 0.57488077 0.48539872
0.19003116 0.38726855 0.71293920
0.22827592 0.48954150 0.76469711
0.26304801 0.36443053 0.52197175
0.18217653 0.35625868 0.54274335
0.24068604 0.43679673 0.36966076
0.18566573 0.44552526 0.38352628
0.14553494 0.54898298 0.73382557
0.11826951 0.48564379 0.68525472
0.65665258 0.60371505 0.36967438
0.62251372 0.62283431 0.27724639
0.53267129 0.64502448 0.37813868
0.62331864 0.50102917 0.50587767
0.56510259 0.49204397 0.52353083
0.59212818 0.56809296 0.55281605
0.63049759 0.78035456 0.52278691
0.67134591 0.71618419 0.51398316
0.61678292 0.69702975 0.55237963
0.55231708 0.77122742 0.37299408
0.66328572 0.79559263 0.34266091
0.52688563 0.43274816 0.21956207
0.60374615 0.45073602 0.17080861
0.56337025 0.24955652 0.37597148
0.50663944 0.33827113 0.35805007
0.65086734 0.33729975 0.41405576
0.64536616 0.25980021 0.28845607
0.69587022 0.41822134 0.29572587
0.68562338 0.38038797 0.19804779
0.49731890 0.28046021 0.18690281
0.53692943 0.22169723 0.19395768
position of ions in cartesian coordinates (Angst):
11.02724910 11.41318840 6.18120660
10.89640980 9.17557020 8.36211900
13.80616770 10.01000720 5.89602405
18.69864120 12.44098480 5.26325745
17.73578790 10.55150200 7.54813095
19.07256660 14.55158920 7.56891285
10.32926580 10.87962020 7.84170030
12.88310880 11.62120580 6.11466660
7.16670150 10.93341100 8.35544430
5.90214150 9.20724100 10.47956985
6.59251380 8.01952860 7.74226770
17.41831950 11.18970660 5.82530340
18.52952070 14.21065240 5.81117145
17.23448760 8.69268580 3.72327690
16.30221540 6.00626300 4.72302360
19.24825230 6.62402180 4.74836325
10.72260600 12.01492840 8.98157865
8.67758790 10.84270780 7.73746575
13.26211650 12.33160180 7.59983415
13.25963520 12.66496440 4.86746700
15.92301900 11.92549980 5.74352955
17.42774520 9.90306260 4.81845885
16.88145450 14.50684820 5.63795850
19.36348710 15.19669760 4.76394690
6.57585390 9.37246360 8.86849575
6.41047800 8.44567520 6.08695065
4.38896730 9.98768260 10.78174845
17.61031230 7.13165960 4.36876620
20.47967010 7.54752280 3.98146380
15.58297650 5.14210560 3.41796600
10.72702980 10.69785480 5.39684145
10.55800920 12.37967940 5.92617480
11.61874530 12.38280540 8.83725960
10.63506750 8.40396040 7.62205455
10.42494510 8.89948560 9.31774155
11.98661910 9.15124860 8.51133900
14.87483910 10.20729620 5.84866845
13.52208990 9.53568900 4.94918235
13.62376950 9.30857280 6.71448390
14.18645160 12.61715800 7.69221585
14.21776980 12.70276280 4.69305300
7.11475890 11.81889720 9.55952595
6.30068730 11.49761540 7.28098080
5.70093480 7.74537100 10.69408800
6.84827760 9.79083000 11.47045665
7.89144030 7.28861060 7.82957625
5.46529590 7.12517360 8.14115025
7.22058120 8.73593460 5.54491140
5.56997190 8.91050520 5.75289420
4.36604820 10.97965960 11.00738355
3.54808530 9.71287580 10.27882080
19.69957740 12.07430100 5.54511570
18.67541160 12.45668620 4.15869585
15.98013870 12.90048960 5.67208020
18.69955920 10.02058340 7.58816505
16.95307770 9.84087940 7.85296245
17.76384540 11.36185920 8.29224075
18.91492770 15.60709120 7.84180365
20.14037730 14.32368380 7.70974740
18.50348760 13.94059500 8.28569445
16.56951240 15.42454840 5.59491120
19.89857160 15.91185260 5.13991365
15.80656890 8.65496320 3.29343105
18.11238450 9.01472040 2.56212915
16.90110750 4.99113040 5.63957220
15.19918320 6.76542260 5.37075105
19.52602020 6.74599500 6.21083640
19.36098480 5.19600420 4.32684105
20.87610660 8.36442680 4.43588805
20.56870140 7.60775940 2.97071685
14.91956700 5.60920420 2.80354215
16.10788290 4.43394460 2.90936520
--------------------------------------------------------------------------------------------------------
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 1508452. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. 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 2381
Maximum index for augmentation-charges 4248 (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 : 322
total energy-change (2. order) : 0.1513855E+04 (-0.4354512E+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 = 16337.59075948
-Hartree energ DENC = -21853.25299841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.29902329
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02253716
eigenvalues EBANDS = -1040.65425740
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1513.85501630 eV
energy without entropy = 1513.83247914 energy(sigma->0) = 1513.84750391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1260240E+04 (-0.1181653E+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 = 16337.59075948
-Hartree energ DENC = -21853.25299841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.29902329
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02887044
eigenvalues EBANDS = -2300.90063600
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 253.61497098 eV
energy without entropy = 253.58610053 energy(sigma->0) = 253.60534750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6131498E+03 (-0.6098107E+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 = 16337.59075948
-Hartree energ DENC = -21853.25299841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.29902329
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01305416
eigenvalues EBANDS = -2914.03466916
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.53487847 eV
energy without entropy = -359.54793262 energy(sigma->0) = -359.53922985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7356869E+02 (-0.7330566E+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 = 16337.59075948
-Hartree energ DENC = -21853.25299841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.29902329
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03341225
eigenvalues EBANDS = -2987.62371627
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.10356748 eV
energy without entropy = -433.13697974 energy(sigma->0) = -433.11470490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1679168E+01 (-0.1676162E+01)
number of electron 184.0000018 magnetization
augmentation part 8.2868683 magnetization
Broyden mixing:
rms(total) = 0.42593E+01 rms(broyden)= 0.42568E+01
rms(prec ) = 0.44189E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16337.59075948
-Hartree energ DENC = -21853.25299841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.29902329
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03367295
eigenvalues EBANDS = -2989.30314495
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.78273546 eV
energy without entropy = -434.81640841 energy(sigma->0) = -434.79395978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4585819E+02 (-0.1483028E+02)
number of electron 184.0000017 magnetization
augmentation part 6.4091796 magnetization
Broyden mixing:
rms(total) = 0.20799E+01 rms(broyden)= 0.20791E+01
rms(prec ) = 0.21177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1540
1.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16337.59075948
-Hartree energ DENC = -22277.98295184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.53605045
PAW double counting = 10123.85568554 -9978.35984672
entropy T*S EENTRO = 0.04254572
eigenvalues EBANDS = -2538.84849192
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.92454371 eV
energy without entropy = -388.96708943 energy(sigma->0) = -388.93872562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3490724E+01 (-0.1254705E+01)
number of electron 184.0000017 magnetization
augmentation part 6.1119463 magnetization
Broyden mixing:
rms(total) = 0.10362E+01 rms(broyden)= 0.10359E+01
rms(prec ) = 0.10610E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2925
1.2925 1.2925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16337.59075948
-Hartree energ DENC = -22418.83311225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.75665835
PAW double counting = 15050.17537507 -14905.42218674
entropy T*S EENTRO = 0.04658372
eigenvalues EBANDS = -2401.98960308
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.43381988 eV
energy without entropy = -385.48040360 energy(sigma->0) = -385.44934778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1417795E+01 (-0.2095380E+00)
number of electron 184.0000018 magnetization
augmentation part 6.2101634 magnetization
Broyden mixing:
rms(total) = 0.42075E+00 rms(broyden)= 0.42070E+00
rms(prec ) = 0.43949E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4873
2.3019 1.0800 1.0800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16337.59075948
-Hartree energ DENC = -22490.39390942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.70522759
PAW double counting = 17265.99699088 -17121.46073091
entropy T*S EENTRO = 0.03203222
eigenvalues EBANDS = -2332.72810006
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.01602463 eV
energy without entropy = -384.04805685 energy(sigma->0) = -384.02670204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5574168E+00 (-0.8330672E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1782949 magnetization
Broyden mixing:
rms(total) = 0.13074E+00 rms(broyden)= 0.13042E+00
rms(prec ) = 0.15036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3051
2.3183 1.0640 1.0640 0.7741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16337.59075948
-Hartree energ DENC = -22574.70105571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.98049537
PAW double counting = 18967.71654902 -18823.49661751
entropy T*S EENTRO = 0.04274804
eigenvalues EBANDS = -2251.83319215
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45860786 eV
energy without entropy = -383.50135590 energy(sigma->0) = -383.47285721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) : 0.4336795E-01 (-0.5367617E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1691926 magnetization
Broyden mixing:
rms(total) = 0.83274E-01 rms(broyden)= 0.82951E-01
rms(prec ) = 0.99907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2533
2.2598 1.4200 1.0332 1.0332 0.5203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16337.59075948
-Hartree energ DENC = -22588.93669147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.34339956
PAW double counting = 19013.65528054 -18869.40484515
entropy T*S EENTRO = 0.03594499
eigenvalues EBANDS = -2237.94079346
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41523991 eV
energy without entropy = -383.45118490 energy(sigma->0) = -383.42722158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.3145102E-01 (-0.2515873E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1677684 magnetization
Broyden mixing:
rms(total) = 0.68124E-01 rms(broyden)= 0.68059E-01
rms(prec ) = 0.83632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
2.2655 1.3657 0.9882 0.9882 0.6940 0.6940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16337.59075948
-Hartree energ DENC = -22604.02612277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59936669
PAW double counting = 19002.99468333 -18858.68120007
entropy T*S EENTRO = 0.03817137
eigenvalues EBANDS = -2223.14115251
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38378889 eV
energy without entropy = -383.42196026 energy(sigma->0) = -383.39651268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.1141577E-01 (-0.6669639E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1666668 magnetization
Broyden mixing:
rms(total) = 0.59789E-01 rms(broyden)= 0.59686E-01
rms(prec ) = 0.73682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2066
2.1217 2.1217 1.1080 1.1080 0.8023 0.8023 0.3819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16337.59075948
-Hartree energ DENC = -22611.42172394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.73805473
PAW double counting = 19002.90829206 -18858.57830711
entropy T*S EENTRO = 0.04153895
eigenvalues EBANDS = -2215.89269287
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37237312 eV
energy without entropy = -383.41391207 energy(sigma->0) = -383.38621944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1599831E-01 (-0.1011725E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1645223 magnetization
Broyden mixing:
rms(total) = 0.75131E-01 rms(broyden)= 0.74809E-01
rms(prec ) = 0.85228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2486
2.5177 2.5177 1.1359 1.1359 0.9941 0.6519 0.6519 0.3838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16337.59075948
-Hartree energ DENC = -22630.80512810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06061908
PAW double counting = 18980.55167793 -18836.16712299
entropy T*S EENTRO = 0.03958485
eigenvalues EBANDS = -2196.86847065
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35637481 eV
energy without entropy = -383.39595966 energy(sigma->0) = -383.36956976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.9237181E-02 (-0.1561322E-01)
number of electron 184.0000017 magnetization
augmentation part 6.1645329 magnetization
Broyden mixing:
rms(total) = 0.47690E-01 rms(broyden)= 0.47295E-01
rms(prec ) = 0.55408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2271
2.6691 2.6691 1.0772 1.0772 0.8996 0.8996 0.7024 0.7024 0.3471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16337.59075948
-Hartree energ DENC = -22643.96594679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.24979550
PAW double counting = 18966.45412406 -18822.03396871
entropy T*S EENTRO = 0.04335753
eigenvalues EBANDS = -2183.92696429
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34713763 eV
energy without entropy = -383.39049516 energy(sigma->0) = -383.36159014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) : 0.1329679E-03 (-0.1510514E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1617995 magnetization
Broyden mixing:
rms(total) = 0.24737E-01 rms(broyden)= 0.24679E-01
rms(prec ) = 0.31315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2344
3.1663 2.5323 1.1407 1.1407 0.9157 0.9157 0.8610 0.6596 0.6596 0.3527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16337.59075948
-Hartree energ DENC = -22652.24444538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37071793
PAW double counting = 18962.40667349 -18817.97995935
entropy T*S EENTRO = 0.04156903
eigenvalues EBANDS = -2175.77402545
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34700466 eV
energy without entropy = -383.38857369 energy(sigma->0) = -383.36086100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6150626E-02 (-0.6138480E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1614406 magnetization
Broyden mixing:
rms(total) = 0.12244E-01 rms(broyden)= 0.12192E-01
rms(prec ) = 0.17760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2819
3.4446 2.4511 1.4965 1.1744 1.1744 0.9410 0.8548 0.8548 0.6784 0.6784
0.3521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16337.59075948
-Hartree energ DENC = -22660.94033871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.45863400
PAW double counting = 18947.83032280 -18803.39356100
entropy T*S EENTRO = 0.04153133
eigenvalues EBANDS = -2167.18220879
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35315528 eV
energy without entropy = -383.39468662 energy(sigma->0) = -383.36699906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.1305585E-01 (-0.1005978E-02)
number of electron 184.0000017 magnetization
augmentation part 6.1603159 magnetization
Broyden mixing:
rms(total) = 0.22726E-01 rms(broyden)= 0.22633E-01
rms(prec ) = 0.25713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4029
4.5115 2.5087 2.1089 0.6846 0.6846 1.2385 1.0566 1.0566 1.0476 0.7924
0.7924 0.3519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16337.59075948
-Hartree energ DENC = -22669.08486927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.52263136
PAW double counting = 18943.85946884 -18799.42202003
entropy T*S EENTRO = 0.04217990
eigenvalues EBANDS = -2159.11606700
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36621113 eV
energy without entropy = -383.40839103 energy(sigma->0) = -383.38027110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.9641503E-02 (-0.8359929E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1607687 magnetization
Broyden mixing:
rms(total) = 0.81622E-02 rms(broyden)= 0.80761E-02
rms(prec ) = 0.99841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4658
5.4777 2.7244 2.4205 1.1532 1.0806 1.0806 0.9949 0.9949 0.6800 0.6800
0.7079 0.7079 0.3520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16337.59075948
-Hartree energ DENC = -22676.01025679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54693444
PAW double counting = 18930.77550148 -18786.33201313
entropy T*S EENTRO = 0.04410715
eigenvalues EBANDS = -2152.23259086
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37585263 eV
energy without entropy = -383.41995979 energy(sigma->0) = -383.39055502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.6867094E-02 (-0.2023119E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1603975 magnetization
Broyden mixing:
rms(total) = 0.65820E-02 rms(broyden)= 0.65602E-02
rms(prec ) = 0.77652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4161
5.5313 2.7109 2.4711 1.1561 1.1229 1.1229 0.9576 0.9576 0.6788 0.6788
0.7675 0.7675 0.3520 0.5504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16337.59075948
-Hartree energ DENC = -22678.86379866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55652893
PAW double counting = 18931.38523799 -18786.94364360
entropy T*S EENTRO = 0.04575242
eigenvalues EBANDS = -2149.39526187
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38271973 eV
energy without entropy = -383.42847214 energy(sigma->0) = -383.39797053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.2894264E-02 (-0.3990433E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1603276 magnetization
Broyden mixing:
rms(total) = 0.45168E-02 rms(broyden)= 0.45091E-02
rms(prec ) = 0.56593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3988
5.6966 2.7951 2.4613 1.1903 1.1185 1.1185 0.9674 0.9674 0.8594 0.8594
0.6793 0.6793 0.6188 0.6188 0.3520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16337.59075948
-Hartree energ DENC = -22679.39465968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55567963
PAW double counting = 18934.87498820 -18790.43343615
entropy T*S EENTRO = 0.04641434
eigenvalues EBANDS = -2148.86706540
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38561399 eV
energy without entropy = -383.43202833 energy(sigma->0) = -383.40108544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.3954079E-02 (-0.3359791E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1603644 magnetization
Broyden mixing:
rms(total) = 0.59155E-02 rms(broyden)= 0.59077E-02
rms(prec ) = 0.70429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3882
5.8205 2.8217 2.4722 1.1295 1.1295 1.1951 1.1022 1.1022 0.9323 0.9323
0.6792 0.6792 0.6803 0.6803 0.3520 0.5024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16337.59075948
-Hartree energ DENC = -22680.21019729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.55135698
PAW double counting = 18938.27941694 -18793.83734947
entropy T*S EENTRO = 0.04785999
eigenvalues EBANDS = -2148.05312028
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.38956807 eV
energy without entropy = -383.43742806 energy(sigma->0) = -383.40552140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.2184412E-02 (-0.3723167E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1605045 magnetization
Broyden mixing:
rms(total) = 0.48119E-02 rms(broyden)= 0.48053E-02
rms(prec ) = 0.59804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3775
5.7847 2.8193 2.5055 0.9414 1.1928 1.1928 1.2046 1.0896 1.0896 0.6797
0.6797 0.9357 0.9357 0.7457 0.7457 0.3520 0.5234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16337.59075948
-Hartree energ DENC = -22680.70203758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54893285
PAW double counting = 18940.42306367 -18795.98062559
entropy T*S EENTRO = 0.04928746
eigenvalues EBANDS = -2147.56283835
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39175248 eV
energy without entropy = -383.44103995 energy(sigma->0) = -383.40818164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.2819480E-03 (-0.1045489E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1604027 magnetization
Broyden mixing:
rms(total) = 0.49538E-02 rms(broyden)= 0.49531E-02
rms(prec ) = 0.60222E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4085
5.9830 1.9187 2.8254 2.4895 1.4637 1.1279 1.1279 1.1771 1.1771 0.6803
0.6803 0.9059 0.9059 0.8062 0.8062 0.3520 0.5318 0.3935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16337.59075948
-Hartree energ DENC = -22680.54980554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54877734
PAW double counting = 18940.96502973 -18796.52255887
entropy T*S EENTRO = 0.04848198
eigenvalues EBANDS = -2147.71386024
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39147053 eV
energy without entropy = -383.43995252 energy(sigma->0) = -383.40763120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.4980080E-03 (-0.2619888E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1605600 magnetization
Broyden mixing:
rms(total) = 0.38492E-02 rms(broyden)= 0.38426E-02
rms(prec ) = 0.47799E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5234
6.4338 3.7659 3.0404 2.4255 1.3317 1.2968 1.2968 1.1757 1.1757 0.9599
0.9599 0.6810 0.6810 0.8030 0.8030 0.3520 0.6318 0.6318 0.4985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16337.59075948
-Hartree energ DENC = -22680.55042110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54629706
PAW double counting = 18940.95342037 -18796.50956688
entropy T*S EENTRO = 0.04730791
eigenvalues EBANDS = -2147.71147098
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39196854 eV
energy without entropy = -383.43927646 energy(sigma->0) = -383.40773785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.8081363E-03 (-0.7711716E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1604104 magnetization
Broyden mixing:
rms(total) = 0.46017E-02 rms(broyden)= 0.45842E-02
rms(prec ) = 0.52627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6317
6.6957 5.6852 3.1700 2.3421 1.7586 1.1036 1.1036 1.2444 1.2444 1.0930
1.0930 0.6805 0.6805 0.7949 0.7949 0.9292 0.8190 0.3520 0.5588 0.4913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16337.59075948
-Hartree energ DENC = -22680.32058662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54267547
PAW double counting = 18940.46995687 -18796.02552005
entropy T*S EENTRO = 0.04425700
eigenvalues EBANDS = -2147.93602442
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39277668 eV
energy without entropy = -383.43703368 energy(sigma->0) = -383.40752901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.1421123E-02 (-0.1817125E-03)
number of electron 184.0000017 magnetization
augmentation part 6.1603913 magnetization
Broyden mixing:
rms(total) = 0.56357E-02 rms(broyden)= 0.56196E-02
rms(prec ) = 0.62092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5269
6.7398 4.5988 3.1409 2.3470 1.8598 1.2350 1.2350 1.0787 1.0787 1.0834
1.0834 0.6805 0.6805 0.7986 0.7986 0.9061 0.8048 0.3520 0.5555 0.4873
0.5197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16337.59075948
-Hartree energ DENC = -22679.71623983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53497294
PAW double counting = 18938.97605815 -18794.53008238
entropy T*S EENTRO = 0.04155882
eigenvalues EBANDS = -2148.53293057
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39419780 eV
energy without entropy = -383.43575662 energy(sigma->0) = -383.40805074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.1811819E-04 (-0.7250680E-04)
number of electron 184.0000017 magnetization
augmentation part 6.1606966 magnetization
Broyden mixing:
rms(total) = 0.73587E-02 rms(broyden)= 0.73568E-02
rms(prec ) = 0.78850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4797
6.7546 4.6083 3.1580 2.3552 1.8709 0.7566 1.0579 1.0579 1.2412 1.2412
1.0593 1.0593 0.6806 0.6806 0.8065 0.8065 0.9078 0.8086 0.3520 0.5559
0.5026 0.2311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16337.59075948
-Hartree energ DENC = -22680.02770718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53654877
PAW double counting = 18939.77324779 -18795.32761967
entropy T*S EENTRO = 0.04260789
eigenvalues EBANDS = -2148.22372235
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39417968 eV
energy without entropy = -383.43678758 energy(sigma->0) = -383.40838232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.3191355E-05 (-0.8028514E-05)
number of electron 184.0000017 magnetization
augmentation part 6.1606966 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16337.59075948
-Hartree energ DENC = -22680.03946222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.53686168
PAW double counting = 18940.17429150 -18795.72881969
entropy T*S EENTRO = 0.04267479
eigenvalues EBANDS = -2148.21218762
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.39417649 eV
energy without entropy = -383.43685128 energy(sigma->0) = -383.40840142
--------------------------------------------------------------------------------------------------------
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 -57.1986 2 -57.2443 3 -57.1127 4 -58.0242 5 -57.9231
6 -58.3487 7 -92.8788 8 -92.9078 9 -93.1138 10 -92.9320
11 -92.9050 12 -93.6578 13 -93.9391 14 -93.4218 15 -93.0094
16 -93.1624 17 -79.2061 18 -79.6814 19 -79.8763 20 -79.5059
21 -80.2108 22 -80.1815 23 -80.9099 24 -80.6056 25 -72.0790
26 -72.2923 27 -72.4460 28 -72.1756 29 -72.6841 30 -72.3178
31 -41.2890 32 -41.2061 33 -43.2824 34 -41.0546 35 -41.0201
36 -41.0718 37 -41.0535 38 -41.0476 39 -41.0702 40 -44.2174
41 -43.8393 42 -39.8833 43 -39.7993 44 -39.9546 45 -39.9443
46 -39.8633 47 -39.9207 48 -42.9992 49 -43.0249 50 -43.1290
51 -43.1486 52 -42.1352 53 -42.0633 54 -44.2570 55 -41.7220
56 -41.6649 57 -41.7663 58 -42.1622 59 -42.1322 60 -42.1160
61 -45.1972 62 -45.0261 63 -40.1714 64 -40.1452 65 -40.0909
66 -40.0608 67 -40.1002 68 -40.1007 69 -43.4256 70 -43.3830
71 -43.0504 72 -43.0681
E-fermi : -5.3008 XC(G=0): -1.1068 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.4300 2.00000
2 -24.9179 2.00000
3 -24.7469 2.00000
4 -24.3665 2.00000
5 -24.1313 2.00000
6 -23.9550 2.00000
7 -23.7727 2.00000
8 -23.4249 2.00000
9 -20.8442 2.00000
10 -20.6175 2.00000
11 -20.4928 2.00000
12 -20.4395 2.00000
13 -19.8108 2.00000
14 -19.6445 2.00000
15 -17.6498 2.00000
16 -17.1723 2.00000
17 -16.7741 2.00000
18 -16.7333 2.00000
19 -16.2566 2.00000
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--------------------------------------------------------------------------------------------------------
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
10.156 13.504 0.001 -0.003 -0.002 -0.002 0.009 0.005
13.504 17.956 0.001 -0.004 -0.002 -0.002 0.012 0.007
0.001 0.001 -4.296 -0.002 0.001 8.407 0.004 -0.002
-0.003 -0.004 -0.002 -4.292 -0.002 0.004 8.399 0.003
-0.002 -0.002 0.001 -0.002 -4.290 -0.002 0.003 8.396
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0.009 0.012 0.004 8.399 0.003 -0.008 -18.570 -0.006
0.005 0.007 -0.002 0.003 8.396 0.004 -0.006 -18.564
total augmentation occupancy for first ion, spin component: 1
7.244 -3.067 0.056 -0.174 -0.117 0.008 -0.027 -0.018
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0.056 -0.041 1.591 -0.001 -0.000 0.139 0.005 -0.003
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------------------------ 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 4659.55417 5728.04210 5949.98218 1641.93841 979.43317 -2196.27345
Hartree 6392.99144 7805.17651 8483.44188 1378.01368 808.36361 -2014.39354
E(xc) -723.21131 -724.03306 -725.28684 0.74477 0.39286 -0.19220
Local -12986.69118-15510.02276-16469.37087 -2993.79263 -1760.87546 4215.52973
n-local -65.78046 -62.94994 -66.69142 0.39647 0.52519 0.54481
augment 8.21487 9.73158 13.52613 -1.38021 -1.08244 -0.17186
Kinetic 2693.03332 2731.29752 2790.21720 -24.37725 -26.72322 -4.96354
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.1264037 -9.9953039 -11.4189967 1.5432355 0.0336922 0.0799487
in kB -1.6246797 -1.7793610 -2.0328064 0.2747263 0.0059979 0.0142324
external PRESSURE = -1.8122824 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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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.02725 11.41319 6.18121 0.040595 -0.011331 0.014068
10.89641 9.17557 8.36212 -0.003527 -0.006159 0.008977
13.80617 10.01001 5.89602 -0.277907 -0.080974 0.006406
18.69864 12.44098 5.26326 0.092399 0.033396 -0.008153
17.73579 10.55150 7.54813 0.026968 -0.004176 0.023400
19.07257 14.55159 7.56891 -0.001344 0.001553 0.006461
10.32927 10.87962 7.84170 -0.019817 0.002783 -0.044011
12.88311 11.62121 6.11467 -0.051295 0.008376 -0.014831
7.16670 10.93341 8.35544 -0.004364 0.047903 0.000996
5.90214 9.20724 10.47957 0.016112 -0.017793 0.032326
6.59251 8.01953 7.74227 -0.000640 -0.025214 -0.007577
17.41832 11.18971 5.82530 0.138509 0.029796 0.000938
18.52952 14.21065 5.81117 -0.008994 -0.010211 -0.002171
17.23449 8.69269 3.72328 0.012092 -0.017334 0.027926
16.30222 6.00626 4.72302 -0.063042 -0.082255 -0.126150
19.24825 6.62402 4.74836 -0.080169 0.007308 0.016624
10.72261 12.01493 8.98158 0.002137 0.008853 0.004293
8.67759 10.84271 7.73747 0.056204 -0.000361 -0.006127
13.26212 12.33160 7.59983 -0.014966 -0.011748 -0.035975
13.25964 12.66496 4.86747 -0.094323 0.014364 0.081791
15.92302 11.92550 5.74353 0.266797 0.247166 0.015640
17.42775 9.90306 4.81846 -0.006450 -0.003152 -0.036822
16.88145 14.50685 5.63796 0.016962 0.015714 0.007625
19.36349 15.19670 4.76395 -0.015914 -0.005782 -0.005856
6.57585 9.37246 8.86850 -0.001384 -0.002737 -0.003110
6.41048 8.44568 6.08695 0.010855 -0.010640 -0.014794
4.38897 9.98768 10.78175 0.009052 0.005178 0.004860
17.61031 7.13166 4.36877 0.066778 0.046171 0.013865
20.47967 7.54752 3.98146 0.012458 0.018973 -0.027981
15.58298 5.14211 3.41797 0.023522 0.025589 0.060479
10.72703 10.69785 5.39684 0.006650 0.001867 0.006696
10.55801 12.37968 5.92617 0.016308 -0.004176 0.000018
11.61875 12.38281 8.83726 -0.005766 -0.007769 -0.005455
10.63507 8.40396 7.62205 0.003011 0.006678 0.003643
10.42495 8.89949 9.31774 -0.001100 -0.002202 -0.005012
11.98662 9.15125 8.51134 -0.014288 -0.002260 -0.003859
14.87484 10.20730 5.84867 -0.073565 -0.125008 0.011298
13.52209 9.53569 4.94918 -0.118778 -0.139926 -0.077459
13.62377 9.30857 6.71448 -0.151371 -0.183812 0.106657
14.18645 12.61716 7.69222 -0.016289 -0.074500 0.024443
14.21777 12.70276 4.69305 -0.149415 -0.168304 -0.113539
7.11476 11.81890 9.55953 0.000700 -0.004059 -0.008517
6.30069 11.49762 7.28098 -0.005683 -0.001216 -0.000683
5.70093 7.74537 10.69409 0.006527 0.006923 -0.001778
6.84828 9.79083 11.47046 0.005145 0.003190 -0.003006
7.89144 7.28861 7.82958 -0.004421 0.003481 -0.000696
5.46530 7.12517 8.14115 0.002777 0.013424 -0.002947
7.22058 8.73593 5.54491 -0.004337 0.000990 0.003501
5.56997 8.91051 5.75289 -0.003753 0.010436 -0.003760
4.36605 10.97966 11.00738 0.002539 0.013504 0.001766
3.54809 9.71288 10.27882 -0.012601 -0.005169 -0.007294
19.69958 12.07430 5.54512 0.050135 0.012081 -0.011216
18.67541 12.45669 4.15870 0.000165 -0.003537 -0.006509
15.98014 12.90049 5.67208 0.340727 0.344950 0.040683
18.69956 10.02058 7.58817 -0.002825 -0.003484 0.019212
16.95308 9.84088 7.85296 -0.014973 0.007248 -0.010139
17.76385 11.36186 8.29224 -0.004463 0.005406 0.000990
18.91493 15.60709 7.84180 -0.001274 -0.000516 -0.000561
20.14038 14.32368 7.70975 -0.001401 -0.001815 -0.001441
18.50349 13.94059 8.28569 -0.000015 -0.000402 0.000203
16.56951 15.42455 5.59491 -0.007089 0.005469 -0.003000
19.89857 15.91185 5.13991 0.005484 0.012794 0.000069
15.80657 8.65496 3.29343 -0.014014 0.005990 -0.007121
18.11238 9.01472 2.56213 0.001657 0.010448 0.002215
16.90111 4.99113 5.63957 0.006593 0.003006 0.012071
15.19918 6.76542 5.37075 -0.019381 0.023399 0.018544
19.52602 6.74599 6.21084 0.006236 0.004533 0.005896
19.36098 5.19600 4.32684 0.013289 -0.002660 -0.003462
20.87611 8.36443 4.43589 0.012114 0.004444 0.003739
20.56870 7.60776 2.97072 -0.004746 -0.000687 0.007071
14.91957 5.60920 2.80354 0.011801 -0.011248 0.008987
16.10788 4.43394 2.90937 -0.007622 0.019233 0.006634
-----------------------------------------------------------------------------------
total drift: -0.027907 -0.003889 0.008915
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3941764928 eV
energy without entropy= -383.4368512794 energy(sigma->0) = -383.40840142
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.671 1.493 0.013 2.177
2 0.672 1.505 0.017 2.195
3 0.675 1.518 0.018 2.210
4 0.671 1.496 0.013 2.181
5 0.672 1.506 0.017 2.195
6 0.671 1.505 0.017 2.193
7 0.667 0.956 0.331 1.954
8 0.673 0.954 0.310 1.937
9 0.673 0.966 0.276 1.915
10 0.679 0.982 0.236 1.896
11 0.679 0.981 0.237 1.897
12 0.665 0.961 0.337 1.964
13 0.672 0.958 0.316 1.947
14 0.672 0.964 0.277 1.913
15 0.678 0.982 0.237 1.897
16 0.679 0.979 0.239 1.896
17 1.245 2.949 0.011 4.204
18 1.233 2.980 0.004 4.217
19 1.244 2.944 0.010 4.198
20 1.247 2.938 0.011 4.196
21 1.246 2.957 0.010 4.214
22 1.230 2.990 0.004 4.224
23 1.241 2.955 0.010 4.205
24 1.245 2.945 0.010 4.200
25 0.976 2.187 0.006 3.169
26 0.961 2.240 0.014 3.215
27 0.964 2.229 0.014 3.207
28 0.974 2.197 0.006 3.177
29 0.960 2.243 0.014 3.217
30 0.962 2.237 0.014 3.213
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.149 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 0.164 0.002 0.000 0.167
38 0.162 0.002 0.000 0.165
39 0.163 0.002 0.000 0.166
40 0.155 0.006 0.000 0.161
41 0.154 0.006 0.000 0.160
42 0.152 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.152 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.149 0.006 0.000 0.155
55 0.161 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.81 3.03 91.94
total amount of memory used by VASP MPI-rank0 1508452. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7974. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 296.217
User time (sec): 291.399
System time (sec): 4.818
Elapsed time (sec): 296.377
Maximum memory used (kb): 2864728.
Average memory used (kb): N/A
Minor page faults: 234427
Major page faults: 0
Voluntary context switches: 3414