iterations/neb0_image09_iter43_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 07:12:43
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 0.228 0.525 0.348- 31 1.10 32 1.11 8 1.84 7 1.87
2 0.281 0.394 0.300- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.151 0.453 0.249- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.655 0.648 0.465- 53 1.10 52 1.17 12 1.67 13 1.92
5 0.578 0.594 0.546- 55 1.23 12 2.02
6 0.582 0.777 0.464- 59 1.10 60 1.11 58 1.11 13 1.93
7 0.281 0.487 0.306- 18 1.65 17 1.65 1 1.87 2 1.87
8 0.182 0.533 0.267- 20 1.66 19 1.68 1 1.84 3 1.87
9 0.370 0.536 0.379- 51 1.43 42 1.47 43 1.53 18 1.64 25 1.76 27 2.17
10 0.439 0.454 0.333- 45 1.52 25 1.76
11 0.385 0.416 0.510- 46 1.52 47 1.53 26 1.71 25 1.74
12 0.619 0.587 0.440- 4 1.67 22 1.68 21 1.86 5 2.02
13 0.634 0.732 0.417- 24 1.66 23 1.68 4 1.92 6 1.93
14 0.624 0.423 0.414- 64 1.49 63 1.52 22 1.65 28 1.75
15 0.558 0.323 0.343- 65 1.50 66 1.50 30 1.72 28 1.75
16 0.554 0.368 0.541- 67 1.50 68 1.50 29 1.68 28 1.79
17 0.295 0.518 0.207- 33 0.98 7 1.65
18 0.318 0.512 0.381- 9 1.64 7 1.65
19 0.207 0.561 0.174- 40 0.97 8 1.68
20 0.147 0.593 0.295- 41 0.97 8 1.66
21 0.582 0.591 0.340- 54 1.06 12 1.86
22 0.622 0.503 0.439- 14 1.65 12 1.68
23 0.626 0.718 0.308- 61 0.98 13 1.68
24 0.679 0.779 0.430- 62 0.98 13 1.66
25 0.398 0.464 0.416- 11 1.74 10 1.76 9 1.76
26 0.359 0.456 0.596- 48 1.02 49 1.03 11 1.71
27 0.415 0.570 0.275- 42 0.98 9 2.17
28 0.577 0.373 0.431- 14 1.75 15 1.75 16 1.79
29 0.590 0.387 0.623- 69 1.01 70 1.03 16 1.68
30 0.592 0.260 0.304- 71 1.01 72 1.02 15 1.72
31 0.217 0.496 0.406- 1 1.10
32 0.237 0.575 0.372- 1 1.11
33 0.270 0.541 0.177- 17 0.98
34 0.276 0.371 0.366- 2 1.10
35 0.313 0.375 0.274- 2 1.10
36 0.254 0.377 0.255- 2 1.10
37 0.124 0.460 0.199- 3 1.10
38 0.135 0.436 0.312- 3 1.10
39 0.173 0.413 0.226- 3 1.10
40 0.188 0.582 0.130- 19 0.97
41 0.118 0.580 0.322- 20 0.97
42 0.384 0.555 0.289- 27 0.98 9 1.47
43 0.374 0.595 0.444- 9 1.53
44 0.484 0.448 0.411-
45 0.457 0.415 0.254- 10 1.52
46 0.354 0.363 0.473- 11 1.52
47 0.428 0.385 0.546- 11 1.53
48 0.327 0.474 0.583- 26 1.02
49 0.375 0.488 0.638- 26 1.03
50 0.471 0.561 0.308-
51 0.378 0.595 0.328- 9 1.43
52 0.635 0.644 0.532- 4 1.17
53 0.691 0.639 0.460- 4 1.10
54 0.595 0.624 0.290- 21 1.06
55 0.573 0.606 0.626- 5 1.23
56 0.601 0.513 0.535-
57 0.540 0.609 0.488-
58 0.581 0.828 0.434- 6 1.11
59 0.584 0.784 0.537- 6 1.10
60 0.549 0.754 0.449- 6 1.11
61 0.632 0.755 0.268- 23 0.98
62 0.678 0.809 0.482- 24 0.98
63 0.634 0.418 0.314- 14 1.52
64 0.663 0.402 0.468- 14 1.49
65 0.516 0.291 0.375- 15 1.50
66 0.549 0.367 0.264- 15 1.50
67 0.518 0.419 0.558- 16 1.50
68 0.535 0.299 0.550- 16 1.50
69 0.594 0.436 0.641- 29 1.01
70 0.617 0.359 0.641- 29 1.03
71 0.617 0.272 0.260- 30 1.01
72 0.601 0.222 0.344- 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)
0.228172040 0.524584650 0.347606810
0.280953400 0.394031010 0.300092690
0.150732870 0.453099200 0.249381510
0.654924590 0.648225510 0.464784230
0.577969980 0.593717340 0.545812850
0.582135370 0.776956340 0.463718780
0.281161650 0.487241240 0.305667970
0.182068710 0.532906320 0.267126690
0.369865610 0.535949540 0.379114980
0.438747780 0.454044580 0.332688040
0.385169220 0.416181970 0.509867510
0.619189170 0.587066770 0.439574320
0.633881620 0.731735130 0.417048480
0.624091350 0.422992650 0.413541970
0.557885620 0.322977210 0.343486880
0.553976830 0.367979130 0.541319240
0.294793760 0.518293220 0.207211090
0.317618320 0.512318680 0.381093190
0.206756210 0.560566370 0.173963740
0.146623320 0.593044600 0.295413100
0.582251440 0.591231530 0.340296560
0.622017730 0.503113090 0.439084640
0.625961140 0.717546000 0.308092050
0.678835950 0.779422320 0.429937090
0.398094590 0.463891380 0.416214710
0.358500680 0.455964810 0.595682420
0.414586140 0.570182690 0.274818980
0.577009630 0.373086060 0.431229030
0.589978950 0.386988070 0.623484380
0.592067740 0.260373470 0.303801370
0.217365650 0.495790290 0.406414860
0.237151610 0.575104180 0.371743290
0.269859890 0.540678140 0.177041500
0.275674820 0.370733560 0.365561260
0.312616830 0.374712530 0.273523840
0.254229970 0.377230530 0.255328290
0.124179770 0.459587270 0.199457300
0.135132090 0.435877930 0.311841210
0.172911050 0.412889570 0.226133720
0.187709970 0.582331410 0.130075190
0.118278490 0.580145030 0.321709040
0.384455070 0.554616500 0.288929070
0.374352380 0.594757160 0.443565040
0.484468570 0.447516230 0.411024050
0.456703530 0.414773900 0.254073900
0.354289110 0.363096560 0.472526060
0.427822620 0.384599160 0.545833990
0.327232630 0.474168300 0.583362140
0.374762000 0.488176860 0.637787370
0.471001150 0.561413070 0.308498300
0.377940930 0.594969260 0.328116460
0.635359760 0.644297050 0.532289130
0.690820400 0.638882720 0.460099700
0.595073130 0.623871840 0.290408800
0.573350530 0.605556900 0.625891260
0.601192030 0.512810080 0.534609130
0.539639420 0.608982680 0.487968470
0.580996770 0.827916800 0.433995940
0.583702020 0.783885280 0.536675270
0.549421540 0.754246380 0.448527810
0.632156410 0.754823630 0.267632980
0.677620690 0.809439320 0.481690200
0.633761180 0.418450260 0.314197050
0.663076020 0.402080170 0.468438800
0.515696150 0.291011110 0.375452310
0.548995880 0.366717320 0.264102370
0.518311750 0.418741550 0.558297630
0.535059220 0.298723930 0.549644720
0.594039880 0.435561300 0.640831200
0.617377560 0.358632100 0.641277710
0.616554620 0.271717480 0.259873740
0.601313360 0.222076940 0.344202650
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)
0.22817204 0.52458465 0.34760681
0.28095340 0.39403101 0.30009269
0.15073287 0.45309920 0.24938151
0.65492459 0.64822551 0.46478423
0.57796998 0.59371734 0.54581285
0.58213537 0.77695634 0.46371878
0.28116165 0.48724124 0.30566797
0.18206871 0.53290632 0.26712669
0.36986561 0.53594954 0.37911498
0.43874778 0.45404458 0.33268804
0.38516922 0.41618197 0.50986751
0.61918917 0.58706677 0.43957432
0.63388162 0.73173513 0.41704848
0.62409135 0.42299265 0.41354197
0.55788562 0.32297721 0.34348688
0.55397683 0.36797913 0.54131924
0.29479376 0.51829322 0.20721109
0.31761832 0.51231868 0.38109319
0.20675621 0.56056637 0.17396374
0.14662332 0.59304460 0.29541310
0.58225144 0.59123153 0.34029656
0.62201773 0.50311309 0.43908464
0.62596114 0.71754600 0.30809205
0.67883595 0.77942232 0.42993709
0.39809459 0.46389138 0.41621471
0.35850068 0.45596481 0.59568242
0.41458614 0.57018269 0.27481898
0.57700963 0.37308606 0.43122903
0.58997895 0.38698807 0.62348438
0.59206774 0.26037347 0.30380137
0.21736565 0.49579029 0.40641486
0.23715161 0.57510418 0.37174329
0.26985989 0.54067814 0.17704150
0.27567482 0.37073356 0.36556126
0.31261683 0.37471253 0.27352384
0.25422997 0.37723053 0.25532829
0.12417977 0.45958727 0.19945730
0.13513209 0.43587793 0.31184121
0.17291105 0.41288957 0.22613372
0.18770997 0.58233141 0.13007519
0.11827849 0.58014503 0.32170904
0.38445507 0.55461650 0.28892907
0.37435238 0.59475716 0.44356504
0.48446857 0.44751623 0.41102405
0.45670353 0.41477390 0.25407390
0.35428911 0.36309656 0.47252606
0.42782262 0.38459916 0.54583399
0.32723263 0.47416830 0.58336214
0.37476200 0.48817686 0.63778737
0.47100115 0.56141307 0.30849830
0.37794093 0.59496926 0.32811646
0.63535976 0.64429705 0.53228913
0.69082040 0.63888272 0.46009970
0.59507313 0.62387184 0.29040880
0.57335053 0.60555690 0.62589126
0.60119203 0.51281008 0.53460913
0.53963942 0.60898268 0.48796847
0.58099677 0.82791680 0.43399594
0.58370202 0.78388528 0.53667527
0.54942154 0.75424638 0.44852781
0.63215641 0.75482363 0.26763298
0.67762069 0.80943932 0.48169020
0.63376118 0.41845026 0.31419705
0.66307602 0.40208017 0.46843880
0.51569615 0.29101111 0.37545231
0.54899588 0.36671732 0.26410237
0.51831175 0.41874155 0.55829763
0.53505922 0.29872393 0.54964472
0.59403988 0.43556130 0.64083120
0.61737756 0.35863210 0.64127771
0.61655462 0.27171748 0.25987374
0.60131336 0.22207694 0.34420265
position of ions in cartesian coordinates (Angst):
6.84516120 10.49169300 5.21410215
8.42860200 7.88062020 4.50139035
4.52198610 9.06198400 3.74072265
19.64773770 12.96451020 6.97176345
17.33909940 11.87434680 8.18719275
17.46406110 15.53912680 6.95578170
8.43484950 9.74482480 4.58501955
5.46206130 10.65812640 4.00690035
11.09596830 10.71899080 5.68672470
13.16243340 9.08089160 4.99032060
11.55507660 8.32363940 7.64801265
18.57567510 11.74133540 6.59361480
19.01644860 14.63470260 6.25572720
18.72274050 8.45985300 6.20312955
16.73656860 6.45954420 5.15230320
16.61930490 7.35958260 8.11978860
8.84381280 10.36586440 3.10816635
9.52854960 10.24637360 5.71639785
6.20268630 11.21132740 2.60945610
4.39869960 11.86089200 4.43119650
17.46754320 11.82463060 5.10444840
18.66053190 10.06226180 6.58626960
18.77883420 14.35092000 4.62138075
20.36507850 15.58844640 6.44905635
11.94283770 9.27782760 6.24322065
10.75502040 9.11929620 8.93523630
12.43758420 11.40365380 4.12228470
17.31028890 7.46172120 6.46843545
17.69936850 7.73976140 9.35226570
17.76203220 5.20746940 4.55702055
6.52096950 9.91580580 6.09622290
7.11454830 11.50208360 5.57614935
8.09579670 10.81356280 2.65562250
8.27024460 7.41467120 5.48341890
9.37850490 7.49425060 4.10285760
7.62689910 7.54461060 3.82992435
3.72539310 9.19174540 2.99185950
4.05396270 8.71755860 4.67761815
5.18733150 8.25779140 3.39200580
5.63129910 11.64662820 1.95112785
3.54835470 11.60290060 4.82563560
11.53365210 11.09233000 4.33393605
11.23057140 11.89514320 6.65347560
14.53405710 8.95032460 6.16536075
13.70110590 8.29547800 3.81110850
10.62867330 7.26193120 7.08789090
12.83467860 7.69198320 8.18750985
9.81697890 9.48336600 8.75043210
11.24286000 9.76353720 9.56681055
14.13003450 11.22826140 4.62747450
11.33822790 11.89938520 4.92174690
19.06079280 12.88594100 7.98433695
20.72461200 12.77765440 6.90149550
17.85219390 12.47743680 4.35613200
17.20051590 12.11113800 9.38836890
18.03576090 10.25620160 8.01913695
16.18918260 12.17965360 7.31952705
17.42990310 16.55833600 6.50993910
17.51106060 15.67770560 8.05012905
16.48264620 15.08492760 6.72791715
18.96469230 15.09647260 4.01449470
20.32862070 16.18878640 7.22535300
19.01283540 8.36900520 4.71295575
19.89228060 8.04160340 7.02658200
15.47088450 5.82022220 5.63178465
16.46987640 7.33434640 3.96153555
15.54935250 8.37483100 8.37446445
16.05177660 5.97447860 8.24467080
17.82119640 8.71122600 9.61246800
18.52132680 7.17264200 9.61916565
18.49663860 5.43434960 3.89810610
18.03940080 4.44153880 5.16303975
--------------------------------------------------------------------------------------------------------
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 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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 2383
Maximum index for augmentation-charges 1425 (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) : 0.1428356E+04 (-0.4405875E+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 = 15172.12603395
-Hartree energ DENC = -20724.45523637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.32907601
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01765878
eigenvalues EBANDS = -1087.47581797
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1428.35634903 eV
energy without entropy = 1428.37400781 energy(sigma->0) = 1428.36223529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1192743E+04 (-0.1119158E+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 = 15172.12603395
-Hartree energ DENC = -20724.45523637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.32907601
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.06017833
eigenvalues EBANDS = -2280.29653595
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 235.61346815 eV
energy without entropy = 235.55328982 energy(sigma->0) = 235.59340871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5659181E+03 (-0.5599209E+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 = 15172.12603395
-Hartree energ DENC = -20724.45523637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.32907601
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2846.16601900
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -330.30459741 eV
energy without entropy = -330.31619322 energy(sigma->0) = -330.30846268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7897653E+02 (-0.7824644E+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 = 15172.12603395
-Hartree energ DENC = -20724.45523637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.32907601
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2925.14254932
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.28112774 eV
energy without entropy = -409.29272355 energy(sigma->0) = -409.28499301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.2174909E+01 (-0.2165111E+01)
number of electron 183.9999912 magnetization
augmentation part 8.0662395 magnetization
Broyden mixing:
rms(total) = 0.41560E+01 rms(broyden)= 0.41534E+01
rms(prec ) = 0.43177E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15172.12603395
-Hartree energ DENC = -20724.45523637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 422.32907601
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2927.31745824
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.45603665 eV
energy without entropy = -411.46763246 energy(sigma->0) = -411.45990192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.4313245E+02 (-0.1586435E+02)
number of electron 183.9999931 magnetization
augmentation part 6.0665794 magnetization
Broyden mixing:
rms(total) = 0.20502E+01 rms(broyden)= 0.20492E+01
rms(prec ) = 0.20896E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0787
1.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15172.12603395
-Hartree energ DENC = -21139.12153683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.48607910
PAW double counting = 9898.99376117 -9753.13183025
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -2488.92939896
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.32359041 eV
energy without entropy = -368.33518622 energy(sigma->0) = -368.32745568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3193672E+01 (-0.1294703E+01)
number of electron 183.9999930 magnetization
augmentation part 5.8789851 magnetization
Broyden mixing:
rms(total) = 0.10331E+01 rms(broyden)= 0.10328E+01
rms(prec ) = 0.10589E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2170
1.1434 1.2907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15172.12603395
-Hartree energ DENC = -21248.71222003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 452.60480614
PAW double counting = 14085.36494371 -13939.84363144
entropy T*S EENTRO = 0.01168275
eigenvalues EBANDS = -2381.92323867
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -365.12991800 eV
energy without entropy = -365.14160075 energy(sigma->0) = -365.13381225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1393257E+01 (-0.2213841E+00)
number of electron 183.9999931 magnetization
augmentation part 5.9073430 magnetization
Broyden mixing:
rms(total) = 0.45859E+00 rms(broyden)= 0.45854E+00
rms(prec ) = 0.47736E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4064
2.1568 0.9329 1.1295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15172.12603395
-Hartree energ DENC = -21325.95344526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.59120172
PAW double counting = 16367.79010309 -16222.48424585
entropy T*S EENTRO = 0.01159673
eigenvalues EBANDS = -2307.05961108
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.73666110 eV
energy without entropy = -363.74825782 energy(sigma->0) = -363.74052667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5362488E+00 (-0.7963247E-01)
number of electron 183.9999930 magnetization
augmentation part 5.9120430 magnetization
Broyden mixing:
rms(total) = 0.11586E+00 rms(broyden)= 0.11579E+00
rms(prec ) = 0.13532E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3393
2.2669 1.0994 1.0994 0.8916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15172.12603395
-Hartree energ DENC = -21399.95346857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.06404209
PAW double counting = 17906.66162015 -17761.52232515
entropy T*S EENTRO = 0.01159660
eigenvalues EBANDS = -2235.82961699
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.20041232 eV
energy without entropy = -363.21200893 energy(sigma->0) = -363.20427786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.8113862E-01 (-0.1220452E-01)
number of electron 183.9999930 magnetization
augmentation part 5.9001520 magnetization
Broyden mixing:
rms(total) = 0.72523E-01 rms(broyden)= 0.72500E-01
rms(prec ) = 0.89872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3187
2.2269 1.4749 1.0393 1.0393 0.8132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15172.12603395
-Hartree energ DENC = -21426.68973609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.86247085
PAW double counting = 18038.88660224 -17893.75706400
entropy T*S EENTRO = 0.01159878
eigenvalues EBANDS = -2209.80088502
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.11927370 eV
energy without entropy = -363.13087249 energy(sigma->0) = -363.12313996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.3496720E-01 (-0.3456258E-02)
number of electron 183.9999930 magnetization
augmentation part 5.8901615 magnetization
Broyden mixing:
rms(total) = 0.46786E-01 rms(broyden)= 0.46778E-01
rms(prec ) = 0.63030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3752
2.2020 2.2020 1.0909 1.0909 0.8327 0.8327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15172.12603395
-Hartree energ DENC = -21445.04896960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.21014144
PAW double counting = 18023.92027914 -17878.74925552
entropy T*S EENTRO = 0.01159739
eigenvalues EBANDS = -2191.79583890
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.08430651 eV
energy without entropy = -363.09590390 energy(sigma->0) = -363.08817230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2393822E-01 (-0.1570353E-02)
number of electron 183.9999930 magnetization
augmentation part 5.8905611 magnetization
Broyden mixing:
rms(total) = 0.24133E-01 rms(broyden)= 0.24127E-01
rms(prec ) = 0.39052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4419
2.6142 2.6142 1.0798 1.0798 0.8179 0.9437 0.9437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15172.12603395
-Hartree energ DENC = -21465.26717004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.51003923
PAW double counting = 17987.13294495 -17841.91202048
entropy T*S EENTRO = 0.01159713
eigenvalues EBANDS = -2171.90349863
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.06036829 eV
energy without entropy = -363.07196542 energy(sigma->0) = -363.06423400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.5955147E-02 (-0.1319301E-02)
number of electron 183.9999930 magnetization
augmentation part 5.8909088 magnetization
Broyden mixing:
rms(total) = 0.15853E-01 rms(broyden)= 0.15847E-01
rms(prec ) = 0.25995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4510
2.9418 2.4970 0.9970 0.9970 1.1785 1.1785 1.0252 0.7930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15172.12603395
-Hartree energ DENC = -21483.89029604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.75006950
PAW double counting = 17948.61727321 -17803.36235470
entropy T*S EENTRO = 0.01159723
eigenvalues EBANDS = -2153.54844188
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.05441314 eV
energy without entropy = -363.06601038 energy(sigma->0) = -363.05827889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9734631E-02 (-0.9199564E-03)
number of electron 183.9999930 magnetization
augmentation part 5.8883486 magnetization
Broyden mixing:
rms(total) = 0.10935E-01 rms(broyden)= 0.10929E-01
rms(prec ) = 0.17297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5234
3.4995 2.5549 1.7283 1.2056 0.9976 0.9976 0.8009 0.9630 0.9630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15172.12603395
-Hartree energ DENC = -21497.49734102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.88694817
PAW double counting = 17939.61695703 -17794.35357354
entropy T*S EENTRO = 0.01159667
eigenvalues EBANDS = -2140.09647462
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.06414777 eV
energy without entropy = -363.07574444 energy(sigma->0) = -363.06801333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1103607E-01 (-0.3993441E-03)
number of electron 183.9999930 magnetization
augmentation part 5.8886626 magnetization
Broyden mixing:
rms(total) = 0.66992E-02 rms(broyden)= 0.66952E-02
rms(prec ) = 0.10311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6824
4.8503 2.5793 2.3536 1.1327 1.1327 1.0459 1.0459 0.7878 0.9477 0.9477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15172.12603395
-Hartree energ DENC = -21508.19675250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.95201096
PAW double counting = 17923.96637570 -17778.69040160
entropy T*S EENTRO = 0.01159652
eigenvalues EBANDS = -2129.48575245
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.07518384 eV
energy without entropy = -363.08678036 energy(sigma->0) = -363.07904935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9245874E-02 (-0.2860643E-03)
number of electron 183.9999930 magnetization
augmentation part 5.8879471 magnetization
Broyden mixing:
rms(total) = 0.41004E-02 rms(broyden)= 0.40975E-02
rms(prec ) = 0.58818E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7074
5.6998 2.6348 2.4011 1.1652 1.1652 1.1556 0.9482 0.9482 0.7919 0.9357
0.9357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15172.12603395
-Hartree energ DENC = -21515.93496235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.00552424
PAW double counting = 17925.07384051 -17779.79456733
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -2121.81360070
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.08442971 eV
energy without entropy = -363.09602608 energy(sigma->0) = -363.08829517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.6669879E-02 (-0.7199119E-04)
number of electron 183.9999930 magnetization
augmentation part 5.8884038 magnetization
Broyden mixing:
rms(total) = 0.37789E-02 rms(broyden)= 0.37771E-02
rms(prec ) = 0.48602E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6710
5.7253 2.7481 2.4690 1.3036 1.3036 1.0066 1.0066 0.7908 0.9241 0.9241
0.9250 0.9250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15172.12603395
-Hartree energ DENC = -21517.97951920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.00564174
PAW double counting = 17927.10456230 -17781.82361962
entropy T*S EENTRO = 0.01159631
eigenvalues EBANDS = -2119.77750067
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.09109959 eV
energy without entropy = -363.10269590 energy(sigma->0) = -363.09496503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7019775E-02 (-0.3864738E-04)
number of electron 183.9999930 magnetization
augmentation part 5.8881697 magnetization
Broyden mixing:
rms(total) = 0.20273E-02 rms(broyden)= 0.20266E-02
rms(prec ) = 0.29122E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7962
6.7022 3.2109 2.4395 2.1270 1.2167 1.2167 0.9938 0.9938 0.7913 0.9328
0.9328 0.8969 0.8969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15172.12603395
-Hartree energ DENC = -21518.90798168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.00019214
PAW double counting = 17936.02580025 -17790.74634189
entropy T*S EENTRO = 0.01159631
eigenvalues EBANDS = -2118.84912405
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.09811937 eV
energy without entropy = -363.10971568 energy(sigma->0) = -363.10198480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5292416E-02 (-0.3092041E-04)
number of electron 183.9999930 magnetization
augmentation part 5.8880112 magnetization
Broyden mixing:
rms(total) = 0.18351E-02 rms(broyden)= 0.18348E-02
rms(prec ) = 0.22195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8174
6.9977 3.6133 2.4023 2.4023 1.2162 1.2162 0.7936 0.9980 0.9970 0.9970
0.9523 0.9523 0.9528 0.9528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15172.12603395
-Hartree energ DENC = -21519.90934693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.99338910
PAW double counting = 17939.24139475 -17793.96129491
entropy T*S EENTRO = 0.01159628
eigenvalues EBANDS = -2117.84688962
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.10341178 eV
energy without entropy = -363.11500806 energy(sigma->0) = -363.10727721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2086531E-02 (-0.1003442E-04)
number of electron 183.9999930 magnetization
augmentation part 5.8878948 magnetization
Broyden mixing:
rms(total) = 0.11076E-02 rms(broyden)= 0.11073E-02
rms(prec ) = 0.13929E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8156
7.3110 3.7512 2.4011 2.4011 1.3521 1.3521 1.0767 1.0767 0.7922 0.9378
0.9378 0.9523 0.9523 0.9702 0.9702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15172.12603395
-Hartree energ DENC = -21520.22307133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.99047558
PAW double counting = 17938.32652032 -17793.04625806
entropy T*S EENTRO = 0.01159627
eigenvalues EBANDS = -2117.53250064
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.10549832 eV
energy without entropy = -363.11709458 energy(sigma->0) = -363.10936374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.1127579E-02 (-0.3971684E-05)
number of electron 183.9999930 magnetization
augmentation part 5.8879052 magnetization
Broyden mixing:
rms(total) = 0.67137E-03 rms(broyden)= 0.67097E-03
rms(prec ) = 0.90371E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8559
7.6285 4.1953 2.4892 2.4892 1.3642 1.3642 1.2636 1.2636 1.1351 0.7930
0.9395 0.9395 0.9794 0.9794 0.9354 0.9354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15172.12603395
-Hartree energ DENC = -21520.36606887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.98830707
PAW double counting = 17936.78867170 -17791.50825679
entropy T*S EENTRO = 0.01159626
eigenvalues EBANDS = -2117.38861481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.10662589 eV
energy without entropy = -363.11822216 energy(sigma->0) = -363.11049132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 273
total energy-change (2. order) :-0.9124254E-03 (-0.3659657E-05)
number of electron 183.9999930 magnetization
augmentation part 5.8879752 magnetization
Broyden mixing:
rms(total) = 0.37081E-03 rms(broyden)= 0.37055E-03
rms(prec ) = 0.52858E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9189
8.0620 4.9755 2.5911 2.5911 1.9347 1.3091 1.3091 1.2192 1.2192 0.9596
0.9596 0.7932 0.9472 0.9423 0.9423 0.9330 0.9330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15172.12603395
-Hartree energ DENC = -21520.46945914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.98663769
PAW double counting = 17936.56125830 -17791.28066650
entropy T*S EENTRO = 0.01159626
eigenvalues EBANDS = -2117.28464447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.10753832 eV
energy without entropy = -363.11913458 energy(sigma->0) = -363.11140374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.4830653E-03 (-0.1927847E-05)
number of electron 183.9999930 magnetization
augmentation part 5.8879451 magnetization
Broyden mixing:
rms(total) = 0.29898E-03 rms(broyden)= 0.29883E-03
rms(prec ) = 0.38097E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9278
8.2683 5.2563 2.6814 2.6814 2.1610 1.2966 1.2966 1.2309 1.2309 0.9688
0.9688 0.7933 1.0736 1.0479 0.9359 0.9359 0.9362 0.9362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15172.12603395
-Hartree energ DENC = -21520.53687122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.98642480
PAW double counting = 17936.32262763 -17791.04220588
entropy T*S EENTRO = 0.01159626
eigenvalues EBANDS = -2117.21733253
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.10802138 eV
energy without entropy = -363.11961764 energy(sigma->0) = -363.11188680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1762672E-03 (-0.5634413E-06)
number of electron 183.9999930 magnetization
augmentation part 5.8879251 magnetization
Broyden mixing:
rms(total) = 0.15602E-03 rms(broyden)= 0.15593E-03
rms(prec ) = 0.22404E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9522
8.3248 5.7397 3.0940 2.5680 2.1372 1.6504 1.3219 1.3219 0.9654 0.9654
1.2126 1.2126 0.9329 0.9329 0.7933 1.0191 1.0191 0.9408 0.9408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15172.12603395
-Hartree energ DENC = -21520.56858658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.98650459
PAW double counting = 17935.97188304 -17790.69147734
entropy T*S EENTRO = 0.01159626
eigenvalues EBANDS = -2117.18585717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.10819765 eV
energy without entropy = -363.11979391 energy(sigma->0) = -363.11206307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1306976E-03 (-0.5517849E-06)
number of electron 183.9999930 magnetization
augmentation part 5.8879119 magnetization
Broyden mixing:
rms(total) = 0.23802E-03 rms(broyden)= 0.23795E-03
rms(prec ) = 0.26198E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9881
8.4858 6.0432 3.5762 2.5803 2.2982 1.9938 1.2593 1.2593 1.3001 1.3001
0.9570 0.9570 1.1439 1.1439 0.9399 0.9399 0.7935 0.9247 0.9331 0.9331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15172.12603395
-Hartree energ DENC = -21520.58607404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.98646678
PAW double counting = 17935.90411443 -17790.62370521
entropy T*S EENTRO = 0.01159626
eigenvalues EBANDS = -2117.16846611
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.10832835 eV
energy without entropy = -363.11992461 energy(sigma->0) = -363.11219377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5702461E-04 (-0.2758934E-06)
number of electron 183.9999930 magnetization
augmentation part 5.8879101 magnetization
Broyden mixing:
rms(total) = 0.62117E-04 rms(broyden)= 0.62045E-04
rms(prec ) = 0.84387E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0075
8.5170 6.4946 3.9341 2.5373 2.5373 1.7297 1.3136 1.3136 1.4998 1.4998
0.9588 0.9588 1.1694 1.1694 0.9371 0.9371 0.7934 1.0353 0.9600 0.9309
0.9309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15172.12603395
-Hartree energ DENC = -21520.60441815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.98658983
PAW double counting = 17936.04023265 -17790.75977556
entropy T*S EENTRO = 0.01159626
eigenvalues EBANDS = -2117.15034995
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.10838537 eV
energy without entropy = -363.11998164 energy(sigma->0) = -363.11225080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.2540776E-04 (-0.2477868E-06)
number of electron 183.9999930 magnetization
augmentation part 5.8879197 magnetization
Broyden mixing:
rms(total) = 0.18902E-03 rms(broyden)= 0.18894E-03
rms(prec ) = 0.19759E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9817
8.6217 6.5916 4.1388 2.6014 2.6014 1.9720 1.2187 1.2187 1.3342 1.3342
1.3140 0.9552 0.9552 1.1465 1.1465 0.9363 0.9363 1.0518 0.9338 0.9338
0.7935 0.8624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15172.12603395
-Hartree energ DENC = -21520.60751199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.98648820
PAW double counting = 17936.09694103 -17790.81645986
entropy T*S EENTRO = 0.01159626
eigenvalues EBANDS = -2117.14720397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.10841078 eV
energy without entropy = -363.12000705 energy(sigma->0) = -363.11227620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6882476E-05 (-0.6219240E-07)
number of electron 183.9999930 magnetization
augmentation part 5.8879197 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15172.12603395
-Hartree energ DENC = -21520.61079714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.98644939
PAW double counting = 17936.05004346 -17790.76957623
entropy T*S EENTRO = 0.01159626
eigenvalues EBANDS = -2117.14387294
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.10841766 eV
energy without entropy = -363.12001393 energy(sigma->0) = -363.11228309
--------------------------------------------------------------------------------------------------------
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 -57.5815 2 -57.5946 3 -58.0169 4 -58.0878 5 -57.8738
6 -58.0597 7 -93.1518 8 -93.4969 9 -93.7971 10 -94.2324
11 -93.1541 12 -93.8340 13 -93.9544 14 -93.3912 15 -92.8241
16 -92.8004 17 -79.4773 18 -79.9583 19 -80.4667 20 -80.2482
21 -78.8513 22 -80.3923 23 -80.4006 24 -80.3437 25 -72.6468
26 -72.6297 27 -72.5064 28 -72.0524 29 -72.4332 30 -72.3391
31 -41.7860 32 -41.6346 33 -43.4872 34 -41.3843 35 -41.3843
36 -41.4632 37 -41.8135 38 -41.8534 39 -41.7924 40 -44.7347
41 -44.6639 42 -46.1439 43 -39.9651 44 -38.7567 45 -41.2016
46 -39.7635 47 -39.8950 48 -43.1895 49 -43.1701 50 -39.9885
51 -42.9069 52 -42.1160 53 -42.1844 54 -42.2130 55 -40.6007
56 -40.5124 57 -39.5278 58 -41.6764 59 -41.6533 60 -41.5062
61 -44.6387 62 -44.6380 63 -39.8640 64 -39.9335 65 -39.8141
66 -39.6831 67 -39.4887 68 -39.8430 69 -43.0719 70 -42.9685
71 -43.1004 72 -43.0884
E-fermi : -3.3839 XC(G=0): -1.0426 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0263 2.00000
2 -24.9776 2.00000
3 -24.4858 2.00000
4 -24.4672 2.00000
5 -24.4566 2.00000
6 -24.3168 2.00000
7 -23.7289 2.00000
8 -22.3284 2.00000
9 -21.2437 2.00000
10 -20.7431 2.00000
11 -20.6298 2.00000
12 -20.4735 2.00000
13 -20.0288 2.00000
14 -19.5583 2.00000
15 -17.8801 2.00000
16 -17.3117 2.00000
17 -16.8152 2.00000
18 -16.7942 2.00000
19 -16.4211 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
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13.538 18.001 0.001 0.004 -0.001 -0.004 -0.013 0.003
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total augmentation occupancy for first ion, spin component: 1
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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 4090.46099 4674.59726 6407.05539 540.77470 -586.20115 1041.48842
Hartree 6092.63967 6844.54786 8583.43376 486.76007 -520.78186 1057.09292
E(xc) -717.40389 -718.34034 -717.33332 -0.23133 -0.58886 -0.49629
Local -12159.07562-13517.62396-16961.37600 -1024.99216 1083.11153 -2112.74085
n-local -52.47783 -49.75963 -53.52607 1.24838 5.38355 -0.22447
augment 9.35950 10.16247 8.86918 -0.48899 1.10198 -0.07129
Kinetic 2713.78712 2730.00640 2693.79660 5.50303 19.80746 11.35636
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.9473172 -13.6471812 -26.3177003 8.5736978 1.8326695 -3.5951883
in kB -1.7708185 -2.4294672 -4.6850692 1.5262871 0.3262513 -0.6400144
external PRESSURE = -2.9617849 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
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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)
-----------------------------------------------------------------------------------
6.84516 10.49169 5.21410 -0.100556 -0.015094 0.061226
8.42860 7.88062 4.50139 0.005775 0.005915 0.036774
4.52199 9.06198 3.74072 -0.023920 -0.014189 -0.033351
19.64774 12.96451 6.97176 1.737684 2.817089 1.162274
17.33910 11.87435 8.18719 -1.636364 -1.495422 -1.686699
17.46406 15.53913 6.95578 0.396378 -0.109410 -0.023418
8.43485 9.74482 4.58502 -0.161339 0.017087 -0.066943
5.46206 10.65813 4.00690 -0.118146 0.023533 -0.029178
11.09597 10.71899 5.68672 -0.642468 -1.679762 5.495205
13.16243 9.08089 4.99032 4.223812 2.077945 2.898677
11.55508 8.32364 7.64801 0.228351 -1.239024 0.000196
18.57568 11.74134 6.59361 -7.733001 -3.537708 -1.627756
19.01645 14.63470 6.25573 -0.093459 -0.129341 -0.058581
18.72274 8.45985 6.20313 0.234790 -0.553719 -0.834781
16.73657 6.45954 5.15230 -0.400188 0.281210 -0.328286
16.61930 7.35958 8.11979 -0.891965 0.013601 -1.047753
8.84381 10.36586 3.10817 -0.098083 -0.045140 0.055314
9.52855 10.24637 5.71640 -0.089160 -0.088240 -0.259971
6.20269 11.21133 2.60946 -0.153830 0.040371 -0.156418
4.39870 11.86089 4.43120 -0.333091 0.099446 0.087744
17.46754 11.82463 5.10445 3.025014 1.873887 -0.018235
18.66053 10.06226 6.58627 0.973415 0.182845 -0.102817
18.77883 14.35092 4.62138 0.399058 0.471962 -0.069513
20.36508 15.58845 6.44906 -0.121516 0.752959 0.364595
11.94284 9.27783 6.24322 0.398037 0.732005 -2.202837
10.75502 9.11930 8.93524 -0.194372 0.513576 0.114983
12.43758 11.40365 4.12228 5.830166 0.125820 2.233612
17.31029 7.46172 6.46844 0.345200 0.435590 0.780632
17.69937 7.73976 9.35227 1.458123 -0.589637 0.866221
17.76203 5.20747 4.55702 -0.115804 0.000488 0.159981
6.52097 9.91581 6.09622 -0.073568 0.005007 0.019339
7.11455 11.50208 5.57615 -0.043453 -0.081773 -0.057660
8.09580 10.81356 2.65562 0.076291 0.000340 0.005103
8.27024 7.41467 5.48342 -0.023178 0.007340 0.064141
9.37850 7.49425 4.10286 0.006496 0.038802 -0.036349
7.62690 7.54461 3.82992 -0.039973 -0.080344 -0.069243
3.72539 9.19175 2.99186 -0.002408 -0.036561 -0.005510
4.05396 8.71756 4.67762 0.008112 0.013437 -0.024889
5.18733 8.25779 3.39201 -0.013274 0.003404 -0.015043
5.63130 11.64663 1.95113 0.128029 -0.071818 0.115400
3.54835 11.60290 4.82564 0.138835 0.048448 -0.068958
11.53365 11.09233 4.33394 -3.983699 -2.978862 -4.383715
11.23057 11.89514 6.65348 0.001400 -0.669182 0.250759
14.53406 8.95032 6.16536 -1.676632 -0.084908 -1.961282
13.70111 8.29548 3.81111 -1.108039 -0.016110 0.044977
10.62867 7.26193 7.08789 0.143822 0.184150 0.415036
12.83468 7.69198 8.18751 -0.445708 0.332846 -0.252976
9.81698 9.48337 8.75043 0.085250 -0.084836 0.056681
11.24286 9.76354 9.56681 -0.007530 -0.260768 -0.225472
14.13003 11.22826 4.62747 -1.118688 -1.496965 -0.691348
11.33823 11.89939 4.92175 -0.888656 4.670284 -1.445815
19.06079 12.88594 7.98434 1.854904 0.641952 -0.475009
20.72461 12.77765 6.90150 0.125534 0.568956 0.174298
17.85219 12.47744 4.35613 -1.060084 -1.649244 2.418881
17.20052 12.11114 9.38837 0.475515 -0.260851 -3.246035
18.03576 10.25620 8.01914 -2.122166 2.693233 0.829453
16.18918 12.17965 7.31953 2.657377 -1.442852 3.027153
17.42990 16.55834 6.50994 0.191177 -0.288258 0.039570
17.51106 15.67771 8.05013 0.047841 -0.075466 -0.071922
16.48265 15.08493 6.72792 0.352812 -0.216091 -0.034577
18.96469 15.09647 4.01449 -0.104666 -0.264092 0.238464
20.32862 16.18879 7.22535 0.106801 -0.224058 -0.483794
19.01284 8.36901 4.71296 -0.014602 -0.067661 0.425784
19.89228 8.04160 7.02658 -0.026603 -0.281454 -0.058489
15.47088 5.82022 5.63178 0.126790 0.017997 0.041593
16.46988 7.33435 3.96154 0.054278 -0.116663 0.125412
15.54935 8.37483 8.37446 0.000588 -0.113094 -0.301236
16.05178 5.97448 8.24467 0.188154 0.106360 0.031459
17.82120 8.71123 9.61247 -0.044972 0.244366 0.143107
18.52133 7.17264 9.61917 -0.529465 0.391118 -0.225529
18.49664 5.43435 3.89811 0.158745 0.035264 -0.128052
18.03940 4.44154 5.16304 0.050071 -0.110035 0.025400
-----------------------------------------------------------------------------------
total drift: 0.047505 -0.004989 0.007076
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -363.1084176645 eV
energy without entropy= -363.1200139294 energy(sigma->0) = -363.11228309
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.673 1.504 0.013 2.190
2 0.672 1.507 0.017 2.197
3 0.672 1.504 0.017 2.193
4 0.685 1.518 0.014 2.218
5 0.671 1.205 0.006 1.882
6 0.668 1.477 0.017 2.162
7 0.671 0.972 0.337 1.980
8 0.674 0.969 0.324 1.966
9 0.662 0.986 0.347 1.995
10 0.684 0.802 0.128 1.614
11 0.677 0.972 0.235 1.884
12 0.676 0.896 0.303 1.875
13 0.666 0.920 0.302 1.889
14 0.671 0.949 0.266 1.885
15 0.678 0.978 0.237 1.892
16 0.680 0.983 0.238 1.901
17 1.244 2.948 0.010 4.202
18 1.246 2.963 0.006 4.215
19 1.242 2.950 0.010 4.202
20 1.245 2.945 0.010 4.201
21 1.260 2.819 0.007 4.087
22 1.244 2.962 0.005 4.210
23 1.245 2.940 0.010 4.195
24 1.248 2.935 0.011 4.193
25 0.986 2.166 0.007 3.158
26 0.966 2.227 0.014 3.206
27 1.126 1.842 0.015 2.983
28 0.974 2.176 0.006 3.156
29 0.964 2.246 0.013 3.224
30 0.965 2.237 0.014 3.216
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.147 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 0.162 0.002 0.000 0.165
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.163
39 0.161 0.002 0.000 0.163
40 0.153 0.006 0.000 0.159
41 0.154 0.006 0.000 0.160
42 0.180 0.009 0.000 0.189
43 0.145 0.001 0.000 0.145
44 0.124 0.000 0.000 0.124
45 0.139 0.001 0.000 0.139
46 0.149 0.001 0.000 0.150
47 0.146 0.001 0.000 0.147
48 0.159 0.004 0.000 0.164
49 0.158 0.004 0.000 0.162
50 0.098 0.000 0.000 0.098
51 0.148 0.003 0.000 0.151
52 0.141 0.003 0.000 0.143
53 0.158 0.002 0.000 0.160
54 0.131 0.004 0.000 0.135
55 0.134 0.001 0.000 0.136
56 0.101 0.001 0.000 0.102
57 0.114 0.001 0.000 0.115
58 0.159 0.002 0.000 0.161
59 0.161 0.002 0.000 0.163
60 0.159 0.002 0.000 0.161
61 0.151 0.006 0.000 0.157
62 0.151 0.005 0.000 0.157
63 0.149 0.001 0.000 0.149
64 0.153 0.001 0.000 0.153
65 0.151 0.001 0.000 0.152
66 0.150 0.001 0.000 0.151
67 0.150 0.001 0.000 0.151
68 0.150 0.001 0.000 0.151
69 0.160 0.004 0.000 0.165
70 0.157 0.004 0.000 0.161
71 0.162 0.004 0.000 0.166
72 0.162 0.004 0.000 0.166
--------------------------------------------------
tot 33.03 54.60 2.95 90.57
total amount of memory used by VASP MPI-rank0 563005. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7973. 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): 669.444
User time (sec): 608.366
System time (sec): 61.078
Elapsed time (sec): 670.335
Maximum memory used (kb): 1292200.
Average memory used (kb): N/A
Minor page faults: 332032
Major page faults: 0
Voluntary context switches: 11456