iterations/neb0_image06_iter74_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 13:58:24
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 0.216 0.527 0.328- 31 1.10 32 1.11 8 1.86 7 1.87
2 0.268 0.396 0.280- 36 1.09 34 1.10 35 1.10 7 1.86
3 0.138 0.455 0.229- 37 1.10 39 1.10 38 1.10 8 1.88
4 0.647 0.642 0.485- 53 1.10 52 1.11 13 1.84 12 1.90
5 0.552 0.582 0.496- 56 1.07 55 1.09 57 1.10 12 1.87
6 0.594 0.776 0.484- 60 1.10 58 1.10 59 1.10 13 1.85
7 0.269 0.489 0.286- 18 1.64 17 1.65 2 1.86 1 1.87
8 0.170 0.535 0.247- 20 1.67 19 1.68 1 1.86 3 1.88
9 0.360 0.538 0.362- 43 1.49 42 1.50 18 1.67 25 1.75
10 0.448 0.471 0.357- 45 1.44 44 1.51 25 1.75 27 1.77
11 0.375 0.421 0.488- 47 1.48 46 1.49 26 1.71 25 1.75
12 0.608 0.576 0.440- 22 1.65 21 1.66 5 1.87 4 1.90
13 0.642 0.728 0.439- 24 1.65 23 1.66 4 1.84 6 1.85
14 0.635 0.421 0.434- 64 1.47 63 1.51 22 1.64 28 1.74
15 0.571 0.322 0.364- 65 1.51 66 1.52 28 1.69 30 1.71
16 0.565 0.368 0.558- 67 1.47 68 1.51 29 1.71 28 1.79
17 0.283 0.522 0.188- 33 0.98 7 1.65
18 0.308 0.511 0.358- 7 1.64 9 1.67
19 0.194 0.562 0.153- 40 0.96 8 1.68
20 0.134 0.596 0.275- 41 0.96 8 1.67
21 0.600 0.584 0.331- 54 0.99 12 1.66
22 0.627 0.500 0.460- 14 1.64 12 1.65
23 0.638 0.715 0.329- 61 0.97 13 1.66
24 0.689 0.769 0.454- 62 0.98 13 1.65
25 0.394 0.474 0.403- 10 1.75 9 1.75 11 1.75
26 0.347 0.460 0.572- 49 1.01 48 1.02 11 1.71
27 0.468 0.554 0.352- 50 0.99 51 1.04 10 1.77
28 0.589 0.371 0.449- 15 1.69 14 1.74 16 1.79
29 0.600 0.386 0.645- 69 1.00 70 1.01 16 1.71
30 0.604 0.259 0.325- 72 1.02 71 1.03 15 1.71
31 0.205 0.498 0.387- 1 1.10
32 0.224 0.577 0.352- 1 1.11
33 0.258 0.543 0.158- 17 0.98
34 0.263 0.373 0.346- 2 1.10
35 0.300 0.377 0.253- 2 1.10
36 0.242 0.379 0.235- 2 1.09
37 0.112 0.462 0.179- 3 1.10
38 0.123 0.438 0.292- 3 1.10
39 0.161 0.416 0.206- 3 1.10
40 0.176 0.584 0.110- 19 0.96
41 0.106 0.583 0.301- 20 0.96
42 0.376 0.559 0.271- 9 1.50
43 0.361 0.597 0.423- 9 1.49
44 0.477 0.426 0.413- 10 1.51
45 0.450 0.452 0.264- 10 1.44
46 0.344 0.371 0.448- 11 1.49
47 0.416 0.388 0.525- 11 1.48
48 0.315 0.476 0.561- 26 1.02
49 0.364 0.489 0.616- 26 1.01
50 0.493 0.572 0.317- 27 0.99
51 0.465 0.581 0.411- 27 1.04
52 0.643 0.642 0.558- 4 1.11
53 0.680 0.623 0.472- 4 1.10
54 0.613 0.626 0.307- 21 0.99
55 0.554 0.576 0.568- 5 1.09
56 0.533 0.540 0.474- 5 1.07
57 0.534 0.628 0.482- 5 1.10
58 0.594 0.826 0.454- 6 1.10
59 0.596 0.782 0.557- 6 1.10
60 0.563 0.751 0.469- 6 1.10
61 0.645 0.753 0.291- 23 0.97
62 0.690 0.804 0.500- 24 0.98
63 0.646 0.417 0.336- 14 1.51
64 0.674 0.401 0.487- 14 1.47
65 0.528 0.290 0.396- 15 1.51
66 0.561 0.365 0.283- 15 1.52
67 0.528 0.416 0.565- 16 1.47
68 0.548 0.298 0.569- 16 1.51
69 0.606 0.434 0.660- 29 1.00
70 0.627 0.357 0.658- 29 1.01
71 0.629 0.270 0.280- 30 1.03
72 0.614 0.221 0.366- 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)
0.216305450 0.526531230 0.328081790
0.268445340 0.396188150 0.279774970
0.138092910 0.455388510 0.229301220
0.646502940 0.642415720 0.484772550
0.552201290 0.581530660 0.496331300
0.594401370 0.775635730 0.483982480
0.269332030 0.488957120 0.285824620
0.169660090 0.535261370 0.247349310
0.360153730 0.538164100 0.362367370
0.447587090 0.470862390 0.356973210
0.375351500 0.421110490 0.488211040
0.607661380 0.575586430 0.440011740
0.641969000 0.727601850 0.438502910
0.635339690 0.421245120 0.433903630
0.570761200 0.321953360 0.364445260
0.564660820 0.368114110 0.558400510
0.282807040 0.521906720 0.188495010
0.307712630 0.510555050 0.358416130
0.194051490 0.561544670 0.153008210
0.133915830 0.595828260 0.274695480
0.600387350 0.584122160 0.330858800
0.627074180 0.499797290 0.460256830
0.638096720 0.714831110 0.329289620
0.688678300 0.769291780 0.453727590
0.394011780 0.473710390 0.402567190
0.346900840 0.460351440 0.571881690
0.468173990 0.553732720 0.351806070
0.588942260 0.370693490 0.449274340
0.600218670 0.386069120 0.644649640
0.604199380 0.259000720 0.325095580
0.204750470 0.498061380 0.386685960
0.224369520 0.577455200 0.351941670
0.257524580 0.542657730 0.157584730
0.263298780 0.373441600 0.345539800
0.300176850 0.377395030 0.253157030
0.241861990 0.379180030 0.235231580
0.111549840 0.461538710 0.179083950
0.122625400 0.437757350 0.291800820
0.160689040 0.415566520 0.205843670
0.175665540 0.584275060 0.109841720
0.105982510 0.583340140 0.300776520
0.375768500 0.558957930 0.271167040
0.361183740 0.596887900 0.423293070
0.476569960 0.425991510 0.413088360
0.450029270 0.451708880 0.264435500
0.344248450 0.371195570 0.448070480
0.415719600 0.388122330 0.524818730
0.315020540 0.475533220 0.560977260
0.363583770 0.489406920 0.615839010
0.493286610 0.572091340 0.317267290
0.465498230 0.580711130 0.410972230
0.642826150 0.642354770 0.558087580
0.680196320 0.622796310 0.472333060
0.613274610 0.626142950 0.306778600
0.553975180 0.575801240 0.568202760
0.532737780 0.540198410 0.473896460
0.534211080 0.628380700 0.481554870
0.593533180 0.825781650 0.454329750
0.596080550 0.781551730 0.556852010
0.562575500 0.751302480 0.468577860
0.645005610 0.752554570 0.291018140
0.689506470 0.803813410 0.500325450
0.646267100 0.417230900 0.335672130
0.674190120 0.400522040 0.487197600
0.528003490 0.289818570 0.395694610
0.561285440 0.364713970 0.282645360
0.527586390 0.416092210 0.564595040
0.547628770 0.297540000 0.569002140
0.606077440 0.433924600 0.659684850
0.626906790 0.357062490 0.657603200
0.629075290 0.269878770 0.280307140
0.613735170 0.220584460 0.365776900
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)
0.21630545 0.52653123 0.32808179
0.26844534 0.39618815 0.27977497
0.13809291 0.45538851 0.22930122
0.64650294 0.64241572 0.48477255
0.55220129 0.58153066 0.49633130
0.59440137 0.77563573 0.48398248
0.26933203 0.48895712 0.28582462
0.16966009 0.53526137 0.24734931
0.36015373 0.53816410 0.36236737
0.44758709 0.47086239 0.35697321
0.37535150 0.42111049 0.48821104
0.60766138 0.57558643 0.44001174
0.64196900 0.72760185 0.43850291
0.63533969 0.42124512 0.43390363
0.57076120 0.32195336 0.36444526
0.56466082 0.36811411 0.55840051
0.28280704 0.52190672 0.18849501
0.30771263 0.51055505 0.35841613
0.19405149 0.56154467 0.15300821
0.13391583 0.59582826 0.27469548
0.60038735 0.58412216 0.33085880
0.62707418 0.49979729 0.46025683
0.63809672 0.71483111 0.32928962
0.68867830 0.76929178 0.45372759
0.39401178 0.47371039 0.40256719
0.34690084 0.46035144 0.57188169
0.46817399 0.55373272 0.35180607
0.58894226 0.37069349 0.44927434
0.60021867 0.38606912 0.64464964
0.60419938 0.25900072 0.32509558
0.20475047 0.49806138 0.38668596
0.22436952 0.57745520 0.35194167
0.25752458 0.54265773 0.15758473
0.26329878 0.37344160 0.34553980
0.30017685 0.37739503 0.25315703
0.24186199 0.37918003 0.23523158
0.11154984 0.46153871 0.17908395
0.12262540 0.43775735 0.29180082
0.16068904 0.41556652 0.20584367
0.17566554 0.58427506 0.10984172
0.10598251 0.58334014 0.30077652
0.37576850 0.55895793 0.27116704
0.36118374 0.59688790 0.42329307
0.47656996 0.42599151 0.41308836
0.45002927 0.45170888 0.26443550
0.34424845 0.37119557 0.44807048
0.41571960 0.38812233 0.52481873
0.31502054 0.47553322 0.56097726
0.36358377 0.48940692 0.61583901
0.49328661 0.57209134 0.31726729
0.46549823 0.58071113 0.41097223
0.64282615 0.64235477 0.55808758
0.68019632 0.62279631 0.47233306
0.61327461 0.62614295 0.30677860
0.55397518 0.57580124 0.56820276
0.53273778 0.54019841 0.47389646
0.53421108 0.62838070 0.48155487
0.59353318 0.82578165 0.45432975
0.59608055 0.78155173 0.55685201
0.56257550 0.75130248 0.46857786
0.64500561 0.75255457 0.29101814
0.68950647 0.80381341 0.50032545
0.64626710 0.41723090 0.33567213
0.67419012 0.40052204 0.48719760
0.52800349 0.28981857 0.39569461
0.56128544 0.36471397 0.28264536
0.52758639 0.41609221 0.56459504
0.54762877 0.29754000 0.56900214
0.60607744 0.43392460 0.65968485
0.62690679 0.35706249 0.65760320
0.62907529 0.26987877 0.28030714
0.61373517 0.22058446 0.36577690
position of ions in cartesian coordinates (Angst):
6.48916350 10.53062460 4.92122685
8.05336020 7.92376300 4.19662455
4.14278730 9.10777020 3.43951830
19.39508820 12.84831440 7.27158825
16.56603870 11.63061320 7.44496950
17.83204110 15.51271460 7.25973720
8.07996090 9.77914240 4.28736930
5.08980270 10.70522740 3.71023965
10.80461190 10.76328200 5.43551055
13.42761270 9.41724780 5.35459815
11.26054500 8.42220980 7.32316560
18.22984140 11.51172860 6.60017610
19.25907000 14.55203700 6.57754365
19.06019070 8.42490240 6.50855445
17.12283600 6.43906720 5.46667890
16.93982460 7.36228220 8.37600765
8.48421120 10.43813440 2.82742515
9.23137890 10.21110100 5.37624195
5.82154470 11.23089340 2.29512315
4.01747490 11.91656520 4.12043220
18.01162050 11.68244320 4.96288200
18.81222540 9.99594580 6.90385245
19.14290160 14.29662220 4.93934430
20.66034900 15.38583560 6.80591385
11.82035340 9.47420780 6.03850785
10.40702520 9.20702880 8.57822535
14.04521970 11.07465440 5.27709105
17.66826780 7.41386980 6.73911510
18.00656010 7.72138240 9.66974460
18.12598140 5.18001440 4.87643370
6.14251410 9.96122760 5.80028940
6.73108560 11.54910400 5.27912505
7.72573740 10.85315460 2.36377095
7.89896340 7.46883200 5.18309700
9.00530550 7.54790060 3.79735545
7.25585970 7.58360060 3.52847370
3.34649520 9.23077420 2.68625925
3.67876200 8.75514700 4.37701230
4.82067120 8.31133040 3.08765505
5.26996620 11.68550120 1.64762580
3.17947530 11.66680280 4.51164780
11.27305500 11.17915860 4.06750560
10.83551220 11.93775800 6.34939605
14.29709880 8.51983020 6.19632540
13.50087810 9.03417760 3.96653250
10.32745350 7.42391140 6.72105720
12.47158800 7.76244660 7.87228095
9.45061620 9.51066440 8.41465890
10.90751310 9.78813840 9.23758515
14.79859830 11.44182680 4.75900935
13.96494690 11.61422260 6.16458345
19.28478450 12.84709540 8.37131370
20.40588960 12.45592620 7.08499590
18.39823830 12.52285900 4.60167900
16.61925540 11.51602480 8.52304140
15.98213340 10.80396820 7.10844690
16.02633240 12.56761400 7.22332305
17.80599540 16.51563300 6.81494625
17.88241650 15.63103460 8.35278015
16.87726500 15.02604960 7.02866790
19.35016830 15.05109140 4.36527210
20.68519410 16.07626820 7.50488175
19.38801300 8.34461800 5.03508195
20.22570360 8.01044080 7.30796400
15.84010470 5.79637140 5.93541915
16.83856320 7.29427940 4.23968040
15.82759170 8.32184420 8.46892560
16.42886310 5.95080000 8.53503210
18.18232320 8.67849200 9.89527275
18.80720370 7.14124980 9.86404800
18.87225870 5.39757540 4.20460710
18.41205510 4.41168920 5.48665350
--------------------------------------------------------------------------------------------------------
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 563035. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8003. 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 2401
Maximum index for augmentation-charges 1422 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1452770E+04 (-0.4424114E+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 = 14846.28450669
-Hartree energ DENC = -20358.18795153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30867651
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03179989
eigenvalues EBANDS = -1105.51658854
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1452.77039521 eV
energy without entropy = 1452.73859532 energy(sigma->0) = 1452.75979525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1221460E+04 (-0.1145011E+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 = 14846.28450669
-Hartree energ DENC = -20358.18795153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30867651
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04051945
eigenvalues EBANDS = -2326.98578711
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.30991620 eV
energy without entropy = 231.26939675 energy(sigma->0) = 231.29640971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5931051E+03 (-0.5896387E+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 = 14846.28450669
-Hartree energ DENC = -20358.18795153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30867651
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03029490
eigenvalues EBANDS = -2920.08067048
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.79519172 eV
energy without entropy = -361.82548662 energy(sigma->0) = -361.80529002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7154119E+02 (-0.7129301E+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 = 14846.28450669
-Hartree energ DENC = -20358.18795153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30867651
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04163003
eigenvalues EBANDS = -2991.63319238
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.33637850 eV
energy without entropy = -433.37800853 energy(sigma->0) = -433.35025517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1635346E+01 (-0.1632516E+01)
number of electron 184.0000061 magnetization
augmentation part 8.2982172 magnetization
Broyden mixing:
rms(total) = 0.42827E+01 rms(broyden)= 0.42802E+01
rms(prec ) = 0.44428E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.28450669
-Hartree energ DENC = -20358.18795153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.30867651
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.04240737
eigenvalues EBANDS = -2993.26931550
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.97172428 eV
energy without entropy = -435.01413164 energy(sigma->0) = -434.98586006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4629428E+02 (-0.1481504E+02)
number of electron 184.0000060 magnetization
augmentation part 6.4081904 magnetization
Broyden mixing:
rms(total) = 0.20898E+01 rms(broyden)= 0.20890E+01
rms(prec ) = 0.21280E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1559
1.1559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.28450669
-Hartree energ DENC = -20787.67584944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.65145803
PAW double counting = 10168.89107106 -10023.42791927
entropy T*S EENTRO = 0.03816577
eigenvalues EBANDS = -2537.68057784
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.67743940 eV
energy without entropy = -388.71560517 energy(sigma->0) = -388.69016132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3539601E+01 (-0.1298871E+01)
number of electron 184.0000061 magnetization
augmentation part 6.1104852 magnetization
Broyden mixing:
rms(total) = 0.10424E+01 rms(broyden)= 0.10422E+01
rms(prec ) = 0.10675E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2938
1.2938 1.2938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.28450669
-Hartree energ DENC = -20931.93757306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.94200616
PAW double counting = 15148.24873754 -15003.53685450
entropy T*S EENTRO = 0.03924142
eigenvalues EBANDS = -2397.41960865
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.13783881 eV
energy without entropy = -385.17708022 energy(sigma->0) = -385.15091928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1433276E+01 (-0.1851966E+00)
number of electron 184.0000061 magnetization
augmentation part 6.2088541 magnetization
Broyden mixing:
rms(total) = 0.42305E+00 rms(broyden)= 0.42302E+00
rms(prec ) = 0.44186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4918
2.3109 1.0822 1.0822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.28450669
-Hartree energ DENC = -21006.08920867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.89231864
PAW double counting = 17400.95264365 -17256.45003193
entropy T*S EENTRO = 0.01197733
eigenvalues EBANDS = -2325.54847371
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.70456240 eV
energy without entropy = -383.71653974 energy(sigma->0) = -383.70855485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5768809E+00 (-0.6280592E-01)
number of electron 184.0000061 magnetization
augmentation part 6.1777711 magnetization
Broyden mixing:
rms(total) = 0.90745E-01 rms(broyden)= 0.90689E-01
rms(prec ) = 0.11153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4017
2.2778 1.0366 1.0366 1.2557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.28450669
-Hartree energ DENC = -21092.68561999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.18096231
PAW double counting = 19141.98915197 -18997.80864232
entropy T*S EENTRO = 0.01280461
eigenvalues EBANDS = -2242.34255039
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.12768154 eV
energy without entropy = -383.14048614 energy(sigma->0) = -383.13194974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5287526E-01 (-0.1099217E-01)
number of electron 184.0000061 magnetization
augmentation part 6.1657080 magnetization
Broyden mixing:
rms(total) = 0.67183E-01 rms(broyden)= 0.67164E-01
rms(prec ) = 0.84167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3729
2.2079 0.8846 1.1103 1.1103 1.5512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.28450669
-Hartree energ DENC = -21114.18658773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.64882624
PAW double counting = 19156.74090930 -19012.50605582
entropy T*S EENTRO = 0.01448852
eigenvalues EBANDS = -2221.31259908
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07480628 eV
energy without entropy = -383.08929480 energy(sigma->0) = -383.07963579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.3121265E-01 (-0.1553852E-02)
number of electron 184.0000061 magnetization
augmentation part 6.1678837 magnetization
Broyden mixing:
rms(total) = 0.36718E-01 rms(broyden)= 0.36713E-01
rms(prec ) = 0.54481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
2.3239 2.3239 0.9761 0.9761 1.1053 1.1053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.28450669
-Hartree energ DENC = -21131.67148299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.91727314
PAW double counting = 19149.86698319 -19005.56202925
entropy T*S EENTRO = 0.01357827
eigenvalues EBANDS = -2204.13412828
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04359364 eV
energy without entropy = -383.05717191 energy(sigma->0) = -383.04811973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.2416406E-01 (-0.1756299E-02)
number of electron 184.0000061 magnetization
augmentation part 6.1649262 magnetization
Broyden mixing:
rms(total) = 0.20832E-01 rms(broyden)= 0.20827E-01
rms(prec ) = 0.34340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5363
2.9075 2.5457 0.9334 1.1255 1.1255 1.0581 1.0581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.28450669
-Hartree energ DENC = -21156.74338431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35793344
PAW double counting = 19152.97675729 -19008.62149091
entropy T*S EENTRO = 0.01273891
eigenvalues EBANDS = -2179.52819627
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01942958 eV
energy without entropy = -383.03216849 energy(sigma->0) = -383.02367588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1837345E-02 (-0.1830221E-02)
number of electron 184.0000061 magnetization
augmentation part 6.1610890 magnetization
Broyden mixing:
rms(total) = 0.14712E-01 rms(broyden)= 0.14705E-01
rms(prec ) = 0.22775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5336
3.2756 2.4889 1.3081 1.3081 1.0427 1.0427 0.9013 0.9013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.28450669
-Hartree energ DENC = -21175.70211667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.60570013
PAW double counting = 19128.96788720 -18984.58584764
entropy T*S EENTRO = 0.01228191
eigenvalues EBANDS = -2160.84170945
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.01759223 eV
energy without entropy = -383.02987414 energy(sigma->0) = -383.02168620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1060236E-01 (-0.8806845E-03)
number of electron 184.0000061 magnetization
augmentation part 6.1597852 magnetization
Broyden mixing:
rms(total) = 0.12969E-01 rms(broyden)= 0.12961E-01
rms(prec ) = 0.17581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5949
3.6859 2.4543 1.5234 1.2253 1.2253 0.9546 0.9546 1.1655 1.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.28450669
-Hartree energ DENC = -21186.42573560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.68851996
PAW double counting = 19113.02607890 -18968.63604960
entropy T*S EENTRO = 0.01203065
eigenvalues EBANDS = -2150.21925118
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02819459 eV
energy without entropy = -383.04022524 energy(sigma->0) = -383.03220481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1077809E-01 (-0.3598423E-03)
number of electron 184.0000061 magnetization
augmentation part 6.1604282 magnetization
Broyden mixing:
rms(total) = 0.67045E-02 rms(broyden)= 0.66998E-02
rms(prec ) = 0.99640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7226
5.0141 2.4850 2.3386 1.0959 1.0959 1.1038 1.1038 1.0897 0.9497 0.9497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.28450669
-Hartree energ DENC = -21194.87110136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74327898
PAW double counting = 19106.65507638 -18962.26001890
entropy T*S EENTRO = 0.01184136
eigenvalues EBANDS = -2141.84426142
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.03897267 eV
energy without entropy = -383.05081404 energy(sigma->0) = -383.04291979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9207278E-02 (-0.1484912E-03)
number of electron 184.0000061 magnetization
augmentation part 6.1605737 magnetization
Broyden mixing:
rms(total) = 0.60230E-02 rms(broyden)= 0.60217E-02
rms(prec ) = 0.74164E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7796
5.8019 2.7233 2.3761 1.1394 1.1394 1.1245 1.1245 1.1754 1.1754 0.8978
0.8978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.28450669
-Hartree energ DENC = -21201.00688689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76254022
PAW double counting = 19100.84024750 -18956.44163308
entropy T*S EENTRO = 0.01178053
eigenvalues EBANDS = -2135.74044053
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.04817995 eV
energy without entropy = -383.05996049 energy(sigma->0) = -383.05210680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7618401E-02 (-0.1479201E-03)
number of electron 184.0000061 magnetization
augmentation part 6.1605106 magnetization
Broyden mixing:
rms(total) = 0.45601E-02 rms(broyden)= 0.45563E-02
rms(prec ) = 0.54555E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6904
5.8066 2.7706 2.3817 1.1447 1.1447 1.2094 1.2094 1.1273 1.1273 0.9558
0.8295 0.5775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.28450669
-Hartree energ DENC = -21203.13742565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76273542
PAW double counting = 19102.63998732 -18958.24129802
entropy T*S EENTRO = 0.01177230
eigenvalues EBANDS = -2133.61778202
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.05579835 eV
energy without entropy = -383.06757065 energy(sigma->0) = -383.05972245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5281775E-02 (-0.2751860E-04)
number of electron 184.0000061 magnetization
augmentation part 6.1599249 magnetization
Broyden mixing:
rms(total) = 0.34333E-02 rms(broyden)= 0.34327E-02
rms(prec ) = 0.41523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8271
6.5756 3.3121 2.4017 2.1817 0.9944 0.9944 1.2299 1.2299 0.9200 0.9173
0.9173 1.0387 1.0387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.28450669
-Hartree energ DENC = -21203.70182754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.76030170
PAW double counting = 19108.35239394 -18963.95529924
entropy T*S EENTRO = 0.01176762
eigenvalues EBANDS = -2133.05462889
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06108013 eV
energy without entropy = -383.07284775 energy(sigma->0) = -383.06500267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7037260E-02 (-0.5507037E-04)
number of electron 184.0000061 magnetization
augmentation part 6.1597130 magnetization
Broyden mixing:
rms(total) = 0.16425E-02 rms(broyden)= 0.16419E-02
rms(prec ) = 0.20264E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8685
7.3671 3.6694 2.3860 2.3860 1.0299 1.0299 1.1271 1.1271 1.1111 1.1111
0.9178 0.9178 0.9893 0.9893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.28450669
-Hartree energ DENC = -21204.92156859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.75275305
PAW double counting = 19115.55737156 -18971.15989298
entropy T*S EENTRO = 0.01175934
eigenvalues EBANDS = -2131.83475206
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.06811739 eV
energy without entropy = -383.07987673 energy(sigma->0) = -383.07203717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2114172E-02 (-0.1362689E-04)
number of electron 184.0000061 magnetization
augmentation part 6.1598115 magnetization
Broyden mixing:
rms(total) = 0.14294E-02 rms(broyden)= 0.14286E-02
rms(prec ) = 0.16591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8660
7.7489 3.9545 2.4332 2.4332 1.0010 1.0010 1.0783 1.0783 1.2072 1.2072
1.1410 1.1410 0.8687 0.8687 0.8282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.28450669
-Hartree energ DENC = -21205.15030634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74787004
PAW double counting = 19114.83446836 -18970.43635998
entropy T*S EENTRO = 0.01175627
eigenvalues EBANDS = -2131.60387221
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07023156 eV
energy without entropy = -383.08198783 energy(sigma->0) = -383.07415032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.1134234E-02 (-0.3542254E-05)
number of electron 184.0000061 magnetization
augmentation part 6.1598581 magnetization
Broyden mixing:
rms(total) = 0.83410E-03 rms(broyden)= 0.83396E-03
rms(prec ) = 0.10134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8973
8.0068 4.4205 2.5063 2.5063 1.0423 1.0423 1.4203 1.4203 1.0969 1.0969
1.1328 1.1328 0.9132 0.9132 0.8530 0.8530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.28450669
-Hartree energ DENC = -21205.23572433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74524531
PAW double counting = 19114.55002167 -18970.15163535
entropy T*S EENTRO = 0.01175914
eigenvalues EBANDS = -2131.51724452
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07136580 eV
energy without entropy = -383.08312494 energy(sigma->0) = -383.07528551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8723067E-03 (-0.5547265E-05)
number of electron 184.0000061 magnetization
augmentation part 6.1598205 magnetization
Broyden mixing:
rms(total) = 0.73152E-03 rms(broyden)= 0.73102E-03
rms(prec ) = 0.82807E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9121
8.0454 4.9200 2.6194 2.6194 2.0033 1.0211 1.0211 1.0828 1.0828 1.1852
1.1852 0.9841 0.9841 0.8515 0.9414 0.9794 0.9794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.28450669
-Hartree energ DENC = -21205.28739887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74391664
PAW double counting = 19113.88362572 -18969.48522590
entropy T*S EENTRO = 0.01176076
eigenvalues EBANDS = -2131.46512874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07223810 eV
energy without entropy = -383.08399886 energy(sigma->0) = -383.07615835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4132590E-03 (-0.1024470E-05)
number of electron 184.0000061 magnetization
augmentation part 6.1598480 magnetization
Broyden mixing:
rms(total) = 0.36910E-03 rms(broyden)= 0.36904E-03
rms(prec ) = 0.44364E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9471
8.3727 5.2257 3.0158 2.5455 2.1825 1.0505 1.0505 1.2318 1.2318 1.2437
1.2437 1.0793 1.0793 0.9380 0.9380 0.8443 0.8868 0.8868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.28450669
-Hartree energ DENC = -21205.30561668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74301938
PAW double counting = 19112.93330304 -18968.53499162
entropy T*S EENTRO = 0.01175996
eigenvalues EBANDS = -2131.44633773
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07265136 eV
energy without entropy = -383.08441132 energy(sigma->0) = -383.07657135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2109784E-03 (-0.1818002E-05)
number of electron 184.0000061 magnetization
augmentation part 6.1599788 magnetization
Broyden mixing:
rms(total) = 0.52036E-03 rms(broyden)= 0.51997E-03
rms(prec ) = 0.55456E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8853
8.3407 5.4135 2.9955 2.5305 2.1108 1.0337 1.0337 1.3586 1.3586 1.1650
1.1650 1.0864 1.0864 0.8711 0.8711 0.9278 0.9278 0.7721 0.7721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.28450669
-Hartree energ DENC = -21205.36105597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74342101
PAW double counting = 19112.69667494 -18968.29833689
entropy T*S EENTRO = 0.01175955
eigenvalues EBANDS = -2131.39153725
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07286234 eV
energy without entropy = -383.08462189 energy(sigma->0) = -383.07678219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.3282262E-04 (-0.1623974E-06)
number of electron 184.0000061 magnetization
augmentation part 6.1599311 magnetization
Broyden mixing:
rms(total) = 0.35968E-03 rms(broyden)= 0.35965E-03
rms(prec ) = 0.39194E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9047
8.5049 5.5765 3.2045 2.3916 2.2721 1.0821 1.0821 1.1660 1.1660 1.4449
1.3290 1.3290 1.0334 1.0334 0.9617 0.9617 0.9015 0.9015 0.9076 0.8435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.28450669
-Hartree energ DENC = -21205.37607503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74391855
PAW double counting = 19112.97376295 -18968.57560837
entropy T*S EENTRO = 0.01176006
eigenvalues EBANDS = -2131.37686562
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07289516 eV
energy without entropy = -383.08465522 energy(sigma->0) = -383.07681518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.8066788E-04 (-0.7042313E-06)
number of electron 184.0000061 magnetization
augmentation part 6.1598123 magnetization
Broyden mixing:
rms(total) = 0.27947E-03 rms(broyden)= 0.27899E-03
rms(prec ) = 0.30043E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8720
8.5974 5.7370 3.3526 2.4859 2.3402 1.0456 1.0456 1.2193 1.2193 1.3639
1.2563 1.2563 1.0371 1.0371 0.9222 0.9222 1.0349 0.9018 0.9018 0.8176
0.8176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.28450669
-Hartree energ DENC = -21205.39649063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74431706
PAW double counting = 19113.24095195 -18968.84288894
entropy T*S EENTRO = 0.01176123
eigenvalues EBANDS = -2131.35683878
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07297583 eV
energy without entropy = -383.08473706 energy(sigma->0) = -383.07689624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2283646E-04 (-0.1164543E-06)
number of electron 184.0000061 magnetization
augmentation part 6.1598286 magnetization
Broyden mixing:
rms(total) = 0.22796E-03 rms(broyden)= 0.22794E-03
rms(prec ) = 0.24481E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9039
8.6789 6.1000 3.7412 2.4928 2.4928 1.8763 1.0408 1.0408 1.0565 1.0565
1.3423 1.2045 1.2045 1.0695 1.0695 0.9415 0.9415 0.9739 0.9739 0.9687
0.8740 0.7455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.28450669
-Hartree energ DENC = -21205.39264852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74394620
PAW double counting = 19113.11222245 -18968.71403483
entropy T*S EENTRO = 0.01176127
eigenvalues EBANDS = -2131.36045752
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07299867 eV
energy without entropy = -383.08475994 energy(sigma->0) = -383.07691909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.3144670E-04 (-0.1280696E-06)
number of electron 184.0000061 magnetization
augmentation part 6.1598617 magnetization
Broyden mixing:
rms(total) = 0.80715E-04 rms(broyden)= 0.80567E-04
rms(prec ) = 0.93838E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9218
8.7342 6.3927 4.0567 2.5818 2.5818 2.1518 1.1032 1.1032 1.0737 1.0737
1.2103 1.2103 1.2773 1.2773 1.0618 1.0618 0.9263 0.9263 0.9504 0.9143
0.9143 0.8097 0.8097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.28450669
-Hartree energ DENC = -21205.39634398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74391503
PAW double counting = 19113.12044130 -18968.72221543
entropy T*S EENTRO = 0.01176138
eigenvalues EBANDS = -2131.35680069
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07303011 eV
energy without entropy = -383.08479149 energy(sigma->0) = -383.07695057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1555884E-04 (-0.9775608E-07)
number of electron 184.0000061 magnetization
augmentation part 6.1598665 magnetization
Broyden mixing:
rms(total) = 0.10779E-03 rms(broyden)= 0.10771E-03
rms(prec ) = 0.11433E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9130
8.7865 6.5699 4.3213 2.7815 2.3752 2.0099 1.0477 1.0477 1.4852 1.4852
1.3388 1.3388 1.0561 1.0561 1.0619 1.0619 0.9408 0.9408 0.9490 0.9490
0.8888 0.8302 0.8302 0.7583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.28450669
-Hartree energ DENC = -21205.40064348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74388679
PAW double counting = 19113.11936303 -18968.72114736
entropy T*S EENTRO = 0.01176108
eigenvalues EBANDS = -2131.35247802
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07304567 eV
energy without entropy = -383.08480675 energy(sigma->0) = -383.07696603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.7401417E-05 (-0.4080373E-07)
number of electron 184.0000061 magnetization
augmentation part 6.1598665 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14846.28450669
-Hartree energ DENC = -21205.39951784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.74375192
PAW double counting = 19113.06515817 -18968.66689537
entropy T*S EENTRO = 0.01176102
eigenvalues EBANDS = -2131.35352326
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.07305307 eV
energy without entropy = -383.08481410 energy(sigma->0) = -383.07697342
--------------------------------------------------------------------------------------------------------
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 -57.5213 2 -57.3621 3 -57.9322 4 -57.5902 5 -57.3600
6 -58.0059 7 -92.9227 8 -93.4759 9 -92.9901 10 -92.6937
11 -92.7192 12 -93.1882 13 -93.4828 14 -93.2028 15 -92.6591
16 -93.0372 17 -79.3108 18 -79.5558 19 -80.3904 20 -80.1952
21 -79.5020 22 -79.8880 23 -80.5662 24 -80.3209 25 -71.8997
26 -72.2913 27 -71.8680 28 -72.0679 29 -72.5883 30 -72.2591
31 -41.6736 32 -41.5566 33 -43.3575 34 -41.2084 35 -41.1614
36 -41.2876 37 -41.7038 38 -41.7415 39 -41.6683 40 -44.7856
41 -44.7842 42 -39.5182 43 -39.7303 44 -39.5782 45 -39.8101
46 -39.6303 47 -39.8337 48 -43.0083 49 -43.0849 50 -42.9495
51 -42.3530 52 -41.7242 53 -41.6677 54 -43.4130 55 -41.3886
56 -41.4018 57 -41.3294 58 -41.8715 59 -41.8830 60 -41.8339
61 -44.8800 62 -44.6181 63 -39.7854 64 -40.0669 65 -39.5479
66 -39.4350 67 -40.0605 68 -39.8377 69 -43.4675 70 -43.3886
71 -42.8767 72 -42.9542
E-fermi : -4.7693 XC(G=0): -1.0265 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1521 2.00000
2 -24.9889 2.00000
3 -24.5358 2.00000
4 -24.4518 2.00000
5 -24.1585 2.00000
6 -23.9745 2.00000
7 -23.6389 2.00000
8 -23.4180 2.00000
9 -20.8559 2.00000
10 -20.5102 2.00000
11 -20.4272 2.00000
12 -20.0770 2.00000
13 -19.7448 2.00000
14 -19.4260 2.00000
15 -17.3358 2.00000
16 -17.1850 2.00000
17 -16.8200 2.00000
18 -16.6650 2.00000
19 -16.3808 2.00000
20 -16.2642 2.00000
21 -13.7654 2.00000
22 -13.5614 2.00000
23 -13.4430 2.00000
24 -13.1133 2.00000
25 -12.9124 2.00000
26 -12.7763 2.00000
27 -12.6025 2.00000
28 -12.4940 2.00000
29 -12.2388 2.00000
30 -12.0582 2.00000
31 -11.8284 2.00000
32 -11.6944 2.00000
33 -11.5572 2.00000
34 -11.5303 2.00000
35 -11.3335 2.00000
36 -10.9325 2.00000
37 -10.6363 2.00000
38 -10.4244 2.00000
39 -10.2661 2.00000
40 -10.1235 2.00000
41 -10.0370 2.00000
42 -9.9059 2.00000
43 -9.8826 2.00000
44 -9.7542 2.00000
45 -9.7341 2.00000
46 -9.6597 2.00000
47 -9.5030 2.00000
48 -9.4490 2.00000
49 -9.3960 2.00000
50 -9.3283 2.00000
51 -9.2951 2.00000
52 -9.2594 2.00000
53 -9.0904 2.00000
54 -9.0690 2.00000
55 -9.0207 2.00000
56 -8.8833 2.00000
57 -8.8701 2.00000
58 -8.7786 2.00000
59 -8.6300 2.00000
60 -8.5860 2.00000
61 -8.4193 2.00000
62 -8.2951 2.00000
63 -8.1985 2.00000
64 -8.1800 2.00000
65 -8.1347 2.00000
66 -8.0293 2.00000
67 -7.9619 2.00000
68 -7.8887 2.00000
69 -7.8499 2.00000
70 -7.7391 2.00000
71 -7.5716 2.00000
72 -7.4823 2.00000
73 -7.4564 2.00000
74 -7.3174 2.00000
75 -7.2172 2.00000
76 -7.0823 2.00000
77 -7.0080 2.00000
78 -6.9553 2.00000
79 -6.8398 2.00000
80 -6.7534 2.00000
81 -6.7322 2.00000
82 -6.6594 2.00000
83 -6.6510 2.00000
84 -6.4771 2.00000
85 -6.2447 2.00000
86 -6.0221 2.00000
87 -5.8708 2.00000
88 -5.8223 2.00000
89 -5.7010 2.00000
90 -5.3789 2.00014
91 -5.3648 2.00021
92 -4.9375 1.99965
93 -0.8557 -0.00000
94 -0.7198 -0.00000
95 -0.4490 -0.00000
96 -0.2991 -0.00000
97 -0.1986 -0.00000
98 -0.1264 -0.00000
99 -0.0105 -0.00000
100 0.0057 -0.00000
101 0.1774 -0.00000
102 0.2320 -0.00000
103 0.2934 -0.00000
104 0.3638 -0.00000
105 0.3920 -0.00000
106 0.4077 -0.00000
107 0.5141 -0.00000
108 0.5287 -0.00000
109 0.5679 0.00000
110 0.6404 0.00000
111 0.6496 0.00000
112 0.6777 0.00000
113 0.6936 0.00000
114 0.7172 0.00000
115 0.7712 0.00000
116 0.7889 0.00000
117 0.8113 0.00000
118 0.8364 0.00000
119 0.8515 0.00000
120 0.8799 0.00000
121 0.9078 0.00000
122 0.9218 0.00000
123 0.9821 0.00000
124 1.0610 0.00000
125 1.0688 0.00000
126 1.0922 0.00000
127 1.1119 0.00000
128 1.1250 0.00000
129 1.1713 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
10.176 13.532 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.532 17.993 0.002 0.004 -0.002 -0.005 -0.013 0.005
0.001 0.002 -4.313 0.001 -0.003 8.439 -0.003 0.005
0.003 0.004 0.001 -4.310 0.001 -0.003 8.434 -0.002
-0.001 -0.002 -0.003 0.001 -4.306 0.005 -0.002 8.427
-0.004 -0.005 8.439 -0.003 0.005 -18.648 0.005 -0.009
-0.010 -0.013 -0.003 8.434 -0.002 0.005 -18.639 0.003
0.004 0.005 0.005 -0.002 8.427 -0.009 0.003 -18.624
total augmentation occupancy for first ion, spin component: 1
7.298 -3.100 0.091 0.192 -0.029 0.014 0.030 -0.005
-3.100 1.344 -0.071 -0.152 0.035 -0.008 -0.017 0.003
0.091 -0.071 1.592 -0.001 -0.009 0.138 -0.003 0.005
0.192 -0.152 -0.001 1.587 -0.001 -0.003 0.132 -0.002
-0.029 0.035 -0.009 -0.001 1.616 0.005 -0.002 0.125
0.014 -0.008 0.138 -0.003 0.005 0.012 -0.000 0.001
0.030 -0.017 -0.003 0.132 -0.002 -0.000 0.011 -0.000
-0.005 0.003 0.005 -0.002 0.125 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 4848.76419 4327.00706 5670.50073 648.79511 -454.71708 1266.72825
Hartree 6832.48336 6450.74308 7922.18127 565.44615 -391.95949 1227.34325
E(xc) -724.40290 -724.60932 -724.58340 0.28881 -0.39333 -0.14974
Local -13670.94567-12764.34201-15563.62192 -1208.27618 826.21178 -2498.90956
n-local -66.14641 -63.66800 -63.70035 -1.60249 1.80755 -0.89649
augment 10.95797 10.16717 9.99169 -0.28508 1.33813 -0.05456
Kinetic 2749.97817 2742.30385 2727.98486 -4.32905 20.12887 7.58172
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.5485472 -9.6354383 -8.4843785 0.0372765 2.4164385 1.6428691
in kB -1.1657704 -1.7152979 -1.5103865 0.0066360 0.4301737 0.2924631
external PRESSURE = -1.4638183 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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-.287E+02 -.589E+02 -.565E+02 0.302E+02 0.670E+02 0.586E+02 -.126E+01 -.733E+01 -.180E+01 -.326E-04 -.137E-03 -.226E-04
-.774E+02 0.584E+02 -.453E+02 0.835E+02 -.630E+02 0.470E+02 -.585E+01 0.432E+01 -.151E+01 -.111E-03 0.776E-04 -.392E-04
-.704E+02 0.127E+02 0.650E+02 0.751E+02 -.114E+02 -.693E+02 -.498E+01 -.145E+01 0.464E+01 -.112E-04 0.274E-04 0.201E-04
-.354E+02 0.843E+02 -.318E+02 0.373E+02 -.895E+02 0.358E+02 -.190E+01 0.537E+01 -.417E+01 -.106E-04 0.452E-04 -.594E-05
-----------------------------------------------------------------------------------------------
0.400E+02 -.557E+02 -.347E+02 -.114E-12 0.142E-12 0.398E-12 -.400E+02 0.557E+02 0.347E+02 0.619E-03 -.112E-02 -.245E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.48916 10.53062 4.92123 -0.332211 0.093174 -0.044935
8.05336 7.92376 4.19662 -0.018256 -0.017545 -0.007971
4.14279 9.10777 3.43952 0.039110 -0.022171 -0.009255
19.39509 12.84831 7.27159 -0.117126 -0.883005 0.070674
16.56604 11.63061 7.44497 0.506042 0.623213 0.050279
17.83204 15.51271 7.25974 -0.194489 0.197914 0.054857
8.07996 9.77914 4.28737 0.160520 0.105146 0.006677
5.08980 10.70523 3.71024 -0.129652 -0.007378 -0.047411
10.80461 10.76328 5.43551 -0.282331 -0.142215 -0.432161
13.42761 9.41725 5.35460 0.721148 1.301824 0.563390
11.26055 8.42221 7.32317 0.048353 -0.200449 -0.496546
18.22984 11.51173 6.60018 -0.355676 0.279563 0.080074
19.25907 14.55204 6.57754 0.001675 -0.443045 0.279770
19.06019 8.42490 6.50855 -0.053979 0.181333 -0.804213
17.12284 6.43907 5.46668 -1.308106 -0.345393 -1.427872
16.93982 7.36228 8.37601 -0.008707 -0.799052 -0.668651
8.48421 10.43813 2.82743 -0.120734 -0.000005 -0.113646
9.23138 10.21110 5.37624 0.779843 0.260972 0.313698
5.82154 11.23089 2.29512 0.145809 -0.147506 0.259856
4.01747 11.91657 4.12043 0.534122 0.139653 -0.242910
18.01162 11.68244 4.96288 0.338505 0.470495 -0.107890
18.81223 9.99595 6.90385 -0.020945 0.335487 0.190893
19.14290 14.29662 4.93934 -0.046779 0.080452 -0.348944
20.66035 15.38584 6.80591 0.508646 0.897040 0.510758
11.82035 9.47421 6.03851 0.455825 0.183386 -0.187151
10.40703 9.20703 8.57823 -0.156737 -0.154932 0.011395
14.04522 11.07465 5.27709 -1.938382 -0.480389 2.137572
17.66827 7.41387 6.73912 0.478427 0.868586 1.805587
18.00656 7.72138 9.66974 -0.357751 -0.417377 -0.285932
18.12598 5.18001 4.87643 0.665925 -0.305372 -0.202931
6.14251 9.96123 5.80029 -0.014703 0.003355 0.003916
6.73109 11.54910 5.27913 0.031777 -0.076316 -0.026161
7.72574 10.85315 2.36377 0.045933 -0.011984 -0.006102
7.89896 7.46883 5.18310 -0.020080 -0.040884 0.080853
9.00531 7.54790 3.79736 0.052472 0.002611 -0.021362
7.25586 7.58360 3.52847 -0.138851 -0.135404 -0.120243
3.34650 9.23077 2.68626 0.050401 -0.014882 0.053909
3.67876 8.75515 4.37701 0.018640 0.017654 -0.074100
4.82067 8.31133 3.08766 -0.074701 0.051724 0.022675
5.26997 11.68550 1.64763 -0.174558 0.136587 -0.186140
3.17948 11.66680 4.51165 -0.499581 -0.157212 0.232887
11.27305 11.17916 4.06751 -0.119212 -0.129510 0.252862
10.83551 11.93776 6.34940 -0.074399 0.020153 0.078306
14.29710 8.51983 6.19633 -0.288006 -0.059247 -0.051418
13.50088 9.03418 3.96653 -0.088095 -0.539975 -0.868274
10.32745 7.42391 6.72106 -0.022639 -0.020231 0.118007
12.47159 7.76245 7.87228 0.054026 -0.044757 0.109482
9.45062 9.51066 8.41466 0.031545 0.093984 0.132673
10.90751 9.78814 9.23759 -0.060627 0.215056 0.188768
14.79860 11.44183 4.75901 1.174298 0.166878 -1.027011
13.96495 11.61422 6.16458 0.091043 -0.439164 -0.729358
19.28478 12.84710 8.37131 -0.043541 0.109085 -0.054879
20.40589 12.45593 7.08500 0.232521 0.144896 -0.087415
18.39824 12.52286 4.60168 -0.217012 -0.466406 0.212111
16.61926 11.51602 8.52304 0.197386 0.104137 0.552480
15.98213 10.80397 7.10845 -0.780344 -0.783780 -0.502943
16.02633 12.56761 7.22332 0.117028 -0.113068 -0.018838
17.80600 16.51563 6.81495 -0.061771 0.150267 -0.022677
17.88242 15.63103 8.35278 0.051795 -0.020036 0.008231
16.87727 15.02605 7.02867 -0.115679 -0.058272 -0.029410
19.35017 15.05109 4.36527 -0.008703 -0.023564 -0.069535
20.68519 16.07627 7.50488 -0.013279 -0.461408 -0.489741
19.38801 8.34462 5.03508 0.009112 -0.070231 0.257182
20.22570 8.01044 7.30796 0.193606 -0.179062 0.211790
15.84010 5.79637 5.93542 0.250257 0.099835 -0.001297
16.83856 7.29428 4.23968 0.146268 -0.237764 0.378645
15.82759 8.32184 8.46893 -0.176869 0.256078 0.045224
16.42886 5.95080 8.53503 0.112584 0.279480 0.022818
18.18232 8.67849 9.89527 0.201786 0.779395 0.267751
18.80720 7.14125 9.86405 0.330220 -0.216712 0.107101
18.87226 5.39758 4.20461 -0.296804 -0.083680 0.260143
18.41206 4.41169 5.48665 -0.045336 0.099967 -0.117974
-----------------------------------------------------------------------------------
total drift: -0.012573 -0.043534 -0.010347
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.0730530739 eV
energy without entropy= -383.0848140987 energy(sigma->0) = -383.07697342
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.497 0.013 2.182
2 0.673 1.513 0.017 2.203
3 0.671 1.500 0.017 2.188
4 0.672 1.496 0.013 2.182
5 0.676 1.526 0.018 2.220
6 0.673 1.515 0.017 2.205
7 0.670 0.974 0.343 1.987
8 0.672 0.957 0.316 1.945
9 0.676 0.951 0.258 1.885
10 0.679 0.975 0.230 1.883
11 0.680 0.991 0.242 1.913
12 0.664 0.953 0.329 1.946
13 0.675 0.985 0.339 1.999
14 0.674 0.969 0.278 1.921
15 0.679 0.997 0.257 1.933
16 0.680 0.974 0.229 1.883
17 1.244 2.949 0.010 4.204
18 1.237 2.968 0.005 4.210
19 1.241 2.956 0.010 4.207
20 1.244 2.951 0.011 4.206
21 1.245 2.938 0.010 4.193
22 1.233 2.979 0.004 4.217
23 1.242 2.956 0.010 4.209
24 1.245 2.946 0.010 4.201
25 0.972 2.197 0.006 3.175
26 0.962 2.248 0.014 3.223
27 0.963 2.228 0.014 3.205
28 0.976 2.207 0.006 3.189
29 0.964 2.254 0.015 3.232
30 0.966 2.228 0.014 3.208
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.154
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.163 0.002 0.000 0.166
37 0.161 0.002 0.000 0.163
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.156 0.006 0.000 0.162
41 0.158 0.006 0.000 0.165
42 0.149 0.001 0.000 0.150
43 0.153 0.001 0.000 0.153
44 0.150 0.001 0.000 0.151
45 0.158 0.001 0.000 0.159
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.153
48 0.160 0.004 0.000 0.165
49 0.162 0.004 0.000 0.167
50 0.168 0.005 0.000 0.173
51 0.157 0.004 0.000 0.161
52 0.159 0.002 0.000 0.161
53 0.159 0.002 0.000 0.162
54 0.145 0.005 0.000 0.151
55 0.165 0.002 0.000 0.168
56 0.168 0.003 0.000 0.171
57 0.161 0.002 0.000 0.164
58 0.162 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
60 0.162 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.151 0.005 0.000 0.156
63 0.150 0.001 0.000 0.151
64 0.154 0.001 0.000 0.155
65 0.150 0.001 0.000 0.151
66 0.148 0.001 0.000 0.149
67 0.154 0.001 0.000 0.154
68 0.150 0.001 0.000 0.150
69 0.166 0.004 0.000 0.170
70 0.163 0.004 0.000 0.168
71 0.158 0.004 0.000 0.162
72 0.160 0.004 0.000 0.164
--------------------------------------------------
tot 33.13 55.89 3.06 92.08
total amount of memory used by VASP MPI-rank0 563035. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8003. 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): 666.906
User time (sec): 600.776
System time (sec): 66.130
Elapsed time (sec): 668.458
Maximum memory used (kb): 1290980.
Average memory used (kb): N/A
Minor page faults: 383784
Major page faults: 0
Voluntary context switches: 11960