iterations/neb0_image02_iter46_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 07:48:25
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 0.205 0.529 0.309- 31 1.10 32 1.10 8 1.86 7 1.89
2 0.257 0.398 0.262- 36 1.10 34 1.10 35 1.10 7 1.87
3 0.127 0.458 0.211- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.655 0.638 0.502- 53 1.10 52 1.10 13 1.86 12 1.88
5 0.559 0.579 0.507- 55 1.10 56 1.10 57 1.10 12 1.87
6 0.605 0.775 0.503- 58 1.10 59 1.10 60 1.10 13 1.87
7 0.259 0.491 0.268- 18 1.64 17 1.66 2 1.87 1 1.89
8 0.158 0.537 0.229- 20 1.67 19 1.67 1 1.86 3 1.87
9 0.351 0.541 0.345- 42 1.49 43 1.49 18 1.67 25 1.75
10 0.440 0.476 0.344- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.365 0.424 0.469- 47 1.49 46 1.50 26 1.72 25 1.76
12 0.616 0.574 0.456- 21 1.65 22 1.66 5 1.87 4 1.88
13 0.653 0.724 0.458- 24 1.67 23 1.68 4 1.86 6 1.87
14 0.646 0.421 0.451- 63 1.49 64 1.51 22 1.65 28 1.72
15 0.582 0.319 0.380- 65 1.50 66 1.50 30 1.68 28 1.80
16 0.575 0.364 0.571- 68 1.47 67 1.48 28 1.70 29 1.89
17 0.272 0.523 0.169- 33 0.98 7 1.66
18 0.299 0.512 0.338- 7 1.64 9 1.67
19 0.182 0.562 0.134- 40 0.98 8 1.67
20 0.123 0.598 0.257- 41 0.97 8 1.67
21 0.612 0.582 0.347- 54 0.98 12 1.65
22 0.636 0.499 0.479- 14 1.65 12 1.66
23 0.648 0.713 0.347- 61 0.97 13 1.68
24 0.700 0.767 0.473- 62 0.96 13 1.67
25 0.386 0.479 0.386- 10 1.74 9 1.75 11 1.76
26 0.335 0.461 0.554- 48 1.01 49 1.03 11 1.72
27 0.462 0.556 0.350- 51 1.01 50 1.03 10 1.73
28 0.601 0.369 0.471- 16 1.70 14 1.72 15 1.80
29 0.614 0.385 0.665- 70 0.92 69 0.96 16 1.89
30 0.615 0.257 0.341- 71 1.02 72 1.06 15 1.68
31 0.194 0.501 0.368- 1 1.10
32 0.213 0.580 0.333- 1 1.10
33 0.247 0.545 0.139- 17 0.98
34 0.252 0.375 0.327- 2 1.10
35 0.289 0.379 0.235- 2 1.10
36 0.230 0.382 0.217- 2 1.10
37 0.100 0.464 0.161- 3 1.10
38 0.111 0.440 0.273- 3 1.10
39 0.149 0.418 0.188- 3 1.10
40 0.164 0.586 0.092- 19 0.98
41 0.095 0.585 0.283- 20 0.97
42 0.367 0.562 0.255- 9 1.49
43 0.349 0.600 0.406- 9 1.49
44 0.464 0.423 0.396- 10 1.50
45 0.442 0.458 0.247- 10 1.49
46 0.334 0.375 0.428- 11 1.50
47 0.405 0.390 0.508- 11 1.49
48 0.304 0.477 0.542- 26 1.01
49 0.351 0.493 0.598- 26 1.03
50 0.485 0.570 0.304- 27 1.03
51 0.467 0.578 0.409- 27 1.01
52 0.651 0.639 0.576- 4 1.10
53 0.690 0.620 0.489- 4 1.10
54 0.625 0.623 0.324- 21 0.98
55 0.558 0.570 0.579- 5 1.10
56 0.538 0.541 0.475- 5 1.10
57 0.544 0.629 0.494- 5 1.10
58 0.604 0.825 0.473- 6 1.10
59 0.607 0.781 0.576- 6 1.10
60 0.573 0.751 0.488- 6 1.10
61 0.657 0.750 0.309- 23 0.97
62 0.700 0.800 0.518- 24 0.96
63 0.658 0.416 0.355- 14 1.49
64 0.686 0.401 0.507- 14 1.51
65 0.539 0.288 0.414- 15 1.50
66 0.573 0.363 0.301- 15 1.50
67 0.539 0.413 0.583- 16 1.48
68 0.560 0.295 0.588- 16 1.47
69 0.617 0.432 0.677- 29 0.96
70 0.637 0.356 0.676- 29 0.92
71 0.640 0.267 0.298- 30 1.02
72 0.625 0.217 0.383- 30 1.06
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)
0.205346400 0.529056090 0.309493500
0.256874700 0.398170230 0.261970810
0.126695730 0.457536540 0.211397880
0.655454110 0.637670220 0.502473000
0.558991630 0.579232080 0.506589410
0.604988890 0.774704710 0.502848910
0.259199820 0.491418990 0.268358590
0.158412080 0.537197710 0.229034000
0.350892880 0.541433310 0.344732440
0.439643940 0.475983570 0.343817300
0.365346850 0.424130870 0.469234130
0.615722830 0.573763070 0.455987510
0.652548850 0.724323200 0.457720210
0.645929820 0.420701770 0.451279860
0.581597190 0.318647760 0.379969630
0.574751430 0.363759090 0.570855250
0.271501190 0.523167750 0.169078520
0.299011040 0.511815920 0.338367870
0.182393660 0.562388630 0.134253940
0.123244600 0.598041720 0.257406960
0.611938430 0.582085980 0.346580000
0.636154680 0.498867130 0.479481200
0.648259820 0.712897360 0.347281380
0.700029760 0.766500020 0.472566330
0.385637840 0.478546940 0.386342900
0.335438970 0.460953770 0.554146260
0.461568280 0.555622850 0.349940040
0.601083120 0.369057970 0.471120040
0.614233830 0.385073420 0.664750180
0.614679910 0.257212170 0.341163450
0.193605500 0.500753680 0.368028340
0.213218670 0.579978970 0.333148860
0.246506290 0.544737370 0.139021110
0.251567800 0.374721640 0.327494010
0.288663290 0.379207530 0.235134700
0.230148910 0.381897450 0.216714290
0.100378170 0.464063670 0.161017910
0.110884040 0.439848050 0.273348200
0.148981180 0.417521220 0.187823940
0.163709610 0.586475610 0.091540740
0.094629900 0.585355020 0.282945690
0.367272510 0.561596740 0.255254290
0.349432130 0.599914630 0.405764100
0.463566950 0.423186770 0.396338510
0.441561940 0.458031940 0.247364620
0.334031770 0.374745360 0.427922660
0.404883700 0.389523120 0.507721130
0.304125200 0.477185350 0.542053380
0.351199800 0.492560750 0.597935340
0.485200510 0.570324880 0.303993600
0.466559720 0.578289510 0.409037550
0.651377260 0.638803560 0.575601050
0.689579490 0.619632570 0.489465740
0.625111530 0.623407610 0.323705650
0.558445460 0.570496130 0.578837710
0.537604590 0.541425190 0.474826350
0.544038040 0.628720710 0.493866440
0.604336250 0.825033940 0.473140210
0.607081950 0.780503180 0.575751170
0.572810520 0.750629340 0.487929070
0.656621500 0.750251610 0.309023070
0.700471950 0.800322540 0.517510460
0.657542560 0.415865780 0.354786840
0.685605870 0.400605660 0.506957750
0.539201160 0.288479760 0.414050710
0.573057830 0.363000890 0.300935220
0.538534640 0.412934240 0.583245510
0.559510270 0.294903050 0.587863270
0.616812090 0.431822270 0.677273940
0.637235130 0.355832050 0.676096560
0.640088440 0.267274910 0.297972800
0.624911550 0.217477760 0.383124240
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)
0.20534640 0.52905609 0.30949350
0.25687470 0.39817023 0.26197081
0.12669573 0.45753654 0.21139788
0.65545411 0.63767022 0.50247300
0.55899163 0.57923208 0.50658941
0.60498889 0.77470471 0.50284891
0.25919982 0.49141899 0.26835859
0.15841208 0.53719771 0.22903400
0.35089288 0.54143331 0.34473244
0.43964394 0.47598357 0.34381730
0.36534685 0.42413087 0.46923413
0.61572283 0.57376307 0.45598751
0.65254885 0.72432320 0.45772021
0.64592982 0.42070177 0.45127986
0.58159719 0.31864776 0.37996963
0.57475143 0.36375909 0.57085525
0.27150119 0.52316775 0.16907852
0.29901104 0.51181592 0.33836787
0.18239366 0.56238863 0.13425394
0.12324460 0.59804172 0.25740696
0.61193843 0.58208598 0.34658000
0.63615468 0.49886713 0.47948120
0.64825982 0.71289736 0.34728138
0.70002976 0.76650002 0.47256633
0.38563784 0.47854694 0.38634290
0.33543897 0.46095377 0.55414626
0.46156828 0.55562285 0.34994004
0.60108312 0.36905797 0.47112004
0.61423383 0.38507342 0.66475018
0.61467991 0.25721217 0.34116345
0.19360550 0.50075368 0.36802834
0.21321867 0.57997897 0.33314886
0.24650629 0.54473737 0.13902111
0.25156780 0.37472164 0.32749401
0.28866329 0.37920753 0.23513470
0.23014891 0.38189745 0.21671429
0.10037817 0.46406367 0.16101791
0.11088404 0.43984805 0.27334820
0.14898118 0.41752122 0.18782394
0.16370961 0.58647561 0.09154074
0.09462990 0.58535502 0.28294569
0.36727251 0.56159674 0.25525429
0.34943213 0.59991463 0.40576410
0.46356695 0.42318677 0.39633851
0.44156194 0.45803194 0.24736462
0.33403177 0.37474536 0.42792266
0.40488370 0.38952312 0.50772113
0.30412520 0.47718535 0.54205338
0.35119980 0.49256075 0.59793534
0.48520051 0.57032488 0.30399360
0.46655972 0.57828951 0.40903755
0.65137726 0.63880356 0.57560105
0.68957949 0.61963257 0.48946574
0.62511153 0.62340761 0.32370565
0.55844546 0.57049613 0.57883771
0.53760459 0.54142519 0.47482635
0.54403804 0.62872071 0.49386644
0.60433625 0.82503394 0.47314021
0.60708195 0.78050318 0.57575117
0.57281052 0.75062934 0.48792907
0.65662150 0.75025161 0.30902307
0.70047195 0.80032254 0.51751046
0.65754256 0.41586578 0.35478684
0.68560587 0.40060566 0.50695775
0.53920116 0.28847976 0.41405071
0.57305783 0.36300089 0.30093522
0.53853464 0.41293424 0.58324551
0.55951027 0.29490305 0.58786327
0.61681209 0.43182227 0.67727394
0.63723513 0.35583205 0.67609656
0.64008844 0.26727491 0.29797280
0.62491155 0.21747776 0.38312424
position of ions in cartesian coordinates (Angst):
6.16039200 10.58112180 4.64240250
7.70624100 7.96340460 3.92956215
3.80087190 9.15073080 3.17096820
19.66362330 12.75340440 7.53709500
16.76974890 11.58464160 7.59884115
18.14966670 15.49409420 7.54273365
7.77599460 9.82837980 4.02537885
4.75236240 10.74395420 3.43551000
10.52678640 10.82866620 5.17098660
13.18931820 9.51967140 5.15725950
10.96040550 8.48261740 7.03851195
18.47168490 11.47526140 6.83981265
19.57646550 14.48646400 6.86580315
19.37789460 8.41403540 6.76919790
17.44791570 6.37295520 5.69954445
17.24254290 7.27518180 8.56282875
8.14503570 10.46335500 2.53617780
8.97033120 10.23631840 5.07551805
5.47180980 11.24777260 2.01380910
3.69733800 11.96083440 3.86110440
18.35815290 11.64171960 5.19870000
19.08464040 9.97734260 7.19221800
19.44779460 14.25794720 5.20922070
21.00089280 15.33000040 7.08849495
11.56913520 9.57093880 5.79514350
10.06316910 9.21907540 8.31219390
13.84704840 11.11245700 5.24910060
18.03249360 7.38115940 7.06680060
18.42701490 7.70146840 9.97125270
18.44039730 5.14424340 5.11745175
5.80816500 10.01507360 5.52042510
6.39656010 11.59957940 4.99723290
7.39518870 10.89474740 2.08531665
7.54703400 7.49443280 4.91241015
8.65989870 7.58415060 3.52702050
6.90446730 7.63794900 3.25071435
3.01134510 9.28127340 2.41526865
3.32652120 8.79696100 4.10022300
4.46943540 8.35042440 2.81735910
4.91128830 11.72951220 1.37311110
2.83889700 11.70710040 4.24418535
11.01817530 11.23193480 3.82881435
10.48296390 11.99829260 6.08646150
13.90700850 8.46373540 5.94507765
13.24685820 9.16063880 3.71046930
10.02095310 7.49490720 6.41883990
12.14651100 7.79046240 7.61581695
9.12375600 9.54370700 8.13080070
10.53599400 9.85121500 8.96903010
14.55601530 11.40649760 4.55990400
13.99679160 11.56579020 6.13556325
19.54131780 12.77607120 8.63401575
20.68738470 12.39265140 7.34198610
18.75334590 12.46815220 4.85558475
16.75336380 11.40992260 8.68256565
16.12813770 10.82850380 7.12239525
16.32114120 12.57441420 7.40799660
18.13008750 16.50067880 7.09710315
18.21245850 15.61006360 8.63626755
17.18431560 15.01258680 7.31893605
19.69864500 15.00503220 4.63534605
21.01415850 16.00645080 7.76265690
19.72627680 8.31731560 5.32180260
20.56817610 8.01211320 7.60436625
16.17603480 5.76959520 6.21076065
17.19173490 7.26001780 4.51402830
16.15603920 8.25868480 8.74868265
16.78530810 5.89806100 8.81794905
18.50436270 8.63644540 10.15910910
19.11705390 7.11664100 10.14144840
19.20265320 5.34549820 4.46959200
18.74734650 4.34955520 5.74686360
--------------------------------------------------------------------------------------------------------
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 562999. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7967. 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 2379
Maximum index for augmentation-charges 1424 (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) : 0.1450699E+04 (-0.4419650E+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 = 13973.53976106
-Hartree energ DENC = -19488.92181814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79201383
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01667046
eigenvalues EBANDS = -1103.57752136
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1450.69905804 eV
energy without entropy = 1450.68238758 energy(sigma->0) = 1450.69350122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1225213E+04 (-0.1147674E+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 = 13973.53976106
-Hartree energ DENC = -19488.92181814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79201383
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.05891059
eigenvalues EBANDS = -2328.83263306
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.48618647 eV
energy without entropy = 225.42727588 energy(sigma->0) = 225.46654960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5880469E+03 (-0.5849214E+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 = 13973.53976106
-Hartree energ DENC = -19488.92181814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79201383
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03185356
eigenvalues EBANDS = -2916.85242717
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.56066468 eV
energy without entropy = -362.59251823 energy(sigma->0) = -362.57128253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7062677E+02 (-0.7040380E+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 = 13973.53976106
-Hartree energ DENC = -19488.92181814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79201383
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03954923
eigenvalues EBANDS = -2987.48689237
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.18743421 eV
energy without entropy = -433.22698344 energy(sigma->0) = -433.20061728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1589380E+01 (-0.1586762E+01)
number of electron 184.0000009 magnetization
augmentation part 8.3152326 magnetization
Broyden mixing:
rms(total) = 0.42759E+01 rms(broyden)= 0.42734E+01
rms(prec ) = 0.44369E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13973.53976106
-Hartree energ DENC = -19488.92181814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.79201383
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03951561
eigenvalues EBANDS = -2989.07623897
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.77681442 eV
energy without entropy = -434.81633004 energy(sigma->0) = -434.78998630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4645321E+02 (-0.1490843E+02)
number of electron 184.0000010 magnetization
augmentation part 6.4088539 magnetization
Broyden mixing:
rms(total) = 0.20856E+01 rms(broyden)= 0.20848E+01
rms(prec ) = 0.21237E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1476
1.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13973.53976106
-Hartree energ DENC = -19918.91458515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.23609352
PAW double counting = 10111.34128133 -9965.87113624
entropy T*S EENTRO = 0.01190267
eigenvalues EBANDS = -2532.90862772
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.32360492 eV
energy without entropy = -388.33550760 energy(sigma->0) = -388.32757248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3497191E+01 (-0.1270334E+01)
number of electron 184.0000011 magnetization
augmentation part 6.1164256 magnetization
Broyden mixing:
rms(total) = 0.10430E+01 rms(broyden)= 0.10428E+01
rms(prec ) = 0.10678E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
1.2879 1.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13973.53976106
-Hartree energ DENC = -20060.91484317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.44798325
PAW double counting = 14990.22000771 -14845.47958166
entropy T*S EENTRO = 0.01169997
eigenvalues EBANDS = -2394.89314659
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.82641382 eV
energy without entropy = -384.83811379 energy(sigma->0) = -384.83031381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1460304E+01 (-0.1720414E+00)
number of electron 184.0000011 magnetization
augmentation part 6.2080473 magnetization
Broyden mixing:
rms(total) = 0.41835E+00 rms(broyden)= 0.41832E+00
rms(prec ) = 0.43704E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4966
2.3186 1.0856 1.0856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13973.53976106
-Hartree energ DENC = -20134.53680213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.45833546
PAW double counting = 17206.43512131 -17061.91435819
entropy T*S EENTRO = 0.01192750
eigenvalues EBANDS = -2323.60180029
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36610968 eV
energy without entropy = -383.37803719 energy(sigma->0) = -383.37008552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5762204E+00 (-0.5953431E-01)
number of electron 184.0000011 magnetization
augmentation part 6.1765421 magnetization
Broyden mixing:
rms(total) = 0.86773E-01 rms(broyden)= 0.86718E-01
rms(prec ) = 0.10719E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4354
2.2723 1.0538 1.0538 1.3618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13973.53976106
-Hartree energ DENC = -20221.09529315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.81715953
PAW double counting = 18910.33669014 -18766.13552819
entropy T*S EENTRO = 0.01216160
eigenvalues EBANDS = -2240.50654588
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78988930 eV
energy without entropy = -382.80205089 energy(sigma->0) = -382.79394316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5181786E-01 (-0.9352241E-02)
number of electron 184.0000011 magnetization
augmentation part 6.1668156 magnetization
Broyden mixing:
rms(total) = 0.61769E-01 rms(broyden)= 0.61755E-01
rms(prec ) = 0.78351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4237
0.8743 1.1132 1.1132 2.0090 2.0090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13973.53976106
-Hartree energ DENC = -20243.54892693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.28931844
PAW double counting = 18915.19662527 -18770.92504671
entropy T*S EENTRO = 0.01233795
eigenvalues EBANDS = -2218.54384612
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73807143 eV
energy without entropy = -382.75040938 energy(sigma->0) = -382.74218408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2968274E-01 (-0.1584876E-02)
number of electron 184.0000011 magnetization
augmentation part 6.1686365 magnetization
Broyden mixing:
rms(total) = 0.32221E-01 rms(broyden)= 0.32217E-01
rms(prec ) = 0.48873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4981
2.3978 2.3978 0.9951 0.9951 1.1014 1.1014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13973.53976106
-Hartree energ DENC = -20262.67586111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.59636523
PAW double counting = 18904.32427255 -18759.97635404
entropy T*S EENTRO = 0.01257530
eigenvalues EBANDS = -2199.77085329
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.70838869 eV
energy without entropy = -382.72096399 energy(sigma->0) = -382.71258046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1645572E-01 (-0.1506161E-02)
number of electron 184.0000011 magnetization
augmentation part 6.1654835 magnetization
Broyden mixing:
rms(total) = 0.18491E-01 rms(broyden)= 0.18487E-01
rms(prec ) = 0.31239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5669
3.1043 2.5009 0.9650 1.1368 1.1368 1.0623 1.0623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13973.53976106
-Hartree energ DENC = -20284.88569439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.99716905
PAW double counting = 18909.80106363 -18765.41263577
entropy T*S EENTRO = 0.01300704
eigenvalues EBANDS = -2177.98630919
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69193297 eV
energy without entropy = -382.70494002 energy(sigma->0) = -382.69626866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1523688E-02 (-0.1310090E-02)
number of electron 184.0000011 magnetization
augmentation part 6.1626496 magnetization
Broyden mixing:
rms(total) = 0.13456E-01 rms(broyden)= 0.13451E-01
rms(prec ) = 0.20999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5907
3.4845 2.4831 1.3661 1.3661 1.0523 1.0523 0.9605 0.9605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13973.53976106
-Hartree energ DENC = -20302.37094033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.21740618
PAW double counting = 18884.85343202 -18740.43822364
entropy T*S EENTRO = 0.01395421
eigenvalues EBANDS = -2160.75055177
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.69345666 eV
energy without entropy = -382.70741087 energy(sigma->0) = -382.69810807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1349632E-01 (-0.7977917E-03)
number of electron 184.0000011 magnetization
augmentation part 6.1611709 magnetization
Broyden mixing:
rms(total) = 0.10779E-01 rms(broyden)= 0.10767E-01
rms(prec ) = 0.14960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6514
3.8792 2.4356 2.0366 1.1600 1.1600 1.1424 1.1424 0.9258 0.9807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13973.53976106
-Hartree energ DENC = -20313.88626728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30094000
PAW double counting = 18867.28266876 -18722.86105997
entropy T*S EENTRO = 0.01618831
eigenvalues EBANDS = -2149.34088947
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.70695298 eV
energy without entropy = -382.72314130 energy(sigma->0) = -382.71234909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1055975E-01 (-0.3170555E-03)
number of electron 184.0000011 magnetization
augmentation part 6.1614366 magnetization
Broyden mixing:
rms(total) = 0.14163E-01 rms(broyden)= 0.14124E-01
rms(prec ) = 0.17491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4922
3.8754 2.4327 2.0425 1.1630 1.1630 1.1434 1.1434 0.9286 0.9771 0.0530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13973.53976106
-Hartree energ DENC = -20320.84681644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33726410
PAW double counting = 18865.23180391 -18720.80820433
entropy T*S EENTRO = 0.02224778
eigenvalues EBANDS = -2142.43527442
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71751273 eV
energy without entropy = -382.73976051 energy(sigma->0) = -382.72492866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1812375E-03 (-0.5918237E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1619642 magnetization
Broyden mixing:
rms(total) = 0.13341E-01 rms(broyden)= 0.13340E-01
rms(prec ) = 0.16524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3992
3.9337 2.4370 2.1102 1.1498 1.1498 1.1364 1.1364 0.9074 0.9999 0.2155
0.2157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13973.53976106
-Hartree energ DENC = -20320.79882665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.33782335
PAW double counting = 18865.19752783 -18720.77402811
entropy T*S EENTRO = 0.02158092
eigenvalues EBANDS = -2142.48287549
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71733150 eV
energy without entropy = -382.73891242 energy(sigma->0) = -382.72452514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5365316E-03 (-0.5677060E-05)
number of electron 184.0000011 magnetization
augmentation part 6.1618486 magnetization
Broyden mixing:
rms(total) = 0.12399E-01 rms(broyden)= 0.12399E-01
rms(prec ) = 0.15474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5220
4.7294 2.5961 2.2541 1.1412 1.1412 1.1342 0.9484 0.9638 0.9638 0.9128
0.9128 0.5663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13973.53976106
-Hartree energ DENC = -20321.27223361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34114147
PAW double counting = 18866.59192008 -18722.16856509
entropy T*S EENTRO = 0.02111966
eigenvalues EBANDS = -2142.01271719
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.71786803 eV
energy without entropy = -382.73898769 energy(sigma->0) = -382.72490791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7801635E-02 (-0.2636826E-03)
number of electron 184.0000011 magnetization
augmentation part 6.1609347 magnetization
Broyden mixing:
rms(total) = 0.12994E-01 rms(broyden)= 0.12980E-01
rms(prec ) = 0.14282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5585
5.2226 2.5443 2.4062 1.3864 1.3864 0.9123 0.9123 1.0908 1.0908 1.0156
0.9271 0.7529 0.6126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13973.53976106
-Hartree energ DENC = -20325.00391269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35855887
PAW double counting = 18878.90280624 -18734.47891979
entropy T*S EENTRO = 0.01714119
eigenvalues EBANDS = -2138.30281014
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72566966 eV
energy without entropy = -382.74281085 energy(sigma->0) = -382.73138339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.7628099E-02 (-0.1000208E-03)
number of electron 184.0000011 magnetization
augmentation part 6.1604636 magnetization
Broyden mixing:
rms(total) = 0.16959E-01 rms(broyden)= 0.16955E-01
rms(prec ) = 0.17624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5664
5.6583 2.7499 2.4211 0.6254 1.3670 1.3670 0.9487 0.9487 1.2300 1.0768
1.0768 0.8891 0.8891 0.6822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13973.53976106
-Hartree energ DENC = -20326.71396015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.36232629
PAW double counting = 18887.80714141 -18743.38320554
entropy T*S EENTRO = 0.01517292
eigenvalues EBANDS = -2136.60223935
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73329776 eV
energy without entropy = -382.74847068 energy(sigma->0) = -382.73835540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3360787E-02 (-0.2193727E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1605887 magnetization
Broyden mixing:
rms(total) = 0.17073E-01 rms(broyden)= 0.17072E-01
rms(prec ) = 0.17616E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6200
6.0999 2.8167 2.4034 1.7553 1.7553 0.6305 0.9557 0.9557 1.1999 1.0957
1.0957 0.9810 0.9810 0.7868 0.7868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13973.53976106
-Hartree energ DENC = -20327.35209866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35946738
PAW double counting = 18890.79979300 -18746.37567948
entropy T*S EENTRO = 0.01413345
eigenvalues EBANDS = -2135.96374090
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73665855 eV
energy without entropy = -382.75079200 energy(sigma->0) = -382.74136970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.3894342E-02 (-0.2837092E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1604839 magnetization
Broyden mixing:
rms(total) = 0.15600E-01 rms(broyden)= 0.15599E-01
rms(prec ) = 0.16102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6834
6.4326 2.9259 2.4317 2.4317 2.3076 0.6319 0.9127 0.9127 1.0799 1.0799
1.1490 1.1490 1.0366 0.8878 0.8878 0.6776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13973.53976106
-Hartree energ DENC = -20327.75891535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35419101
PAW double counting = 18891.04468582 -18746.61992940
entropy T*S EENTRO = 0.01286483
eigenvalues EBANDS = -2135.55491647
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.74055289 eV
energy without entropy = -382.75341772 energy(sigma->0) = -382.74484117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.4655344E-02 (-0.8582574E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1603672 magnetization
Broyden mixing:
rms(total) = 0.16163E-01 rms(broyden)= 0.16163E-01
rms(prec ) = 0.16833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6053
6.4312 2.8859 2.4184 2.4184 2.3358 0.6312 0.9187 0.9187 1.0783 1.0783
1.1427 1.1427 1.0466 0.9043 0.9043 0.6835 0.3517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13973.53976106
-Hartree energ DENC = -20327.98611220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34652954
PAW double counting = 18892.25903325 -18747.83393313
entropy T*S EENTRO = 0.01197190
eigenvalues EBANDS = -2135.32416425
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.74520823 eV
energy without entropy = -382.75718014 energy(sigma->0) = -382.74919887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4150292E-03 (-0.2655849E-04)
number of electron 184.0000011 magnetization
augmentation part 6.1605419 magnetization
Broyden mixing:
rms(total) = 0.16328E-01 rms(broyden)= 0.16328E-01
rms(prec ) = 0.16962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5142
6.4365 2.8844 2.4130 2.4130 2.3342 0.6314 0.9183 0.9183 1.0751 1.0751
1.1349 1.1349 1.0517 0.9076 0.9076 0.6839 0.2598 0.0766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13973.53976106
-Hartree energ DENC = -20327.99842756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34663679
PAW double counting = 18891.21514583 -18746.78979541
entropy T*S EENTRO = 0.01208955
eigenvalues EBANDS = -2135.31190906
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.74479321 eV
energy without entropy = -382.75688275 energy(sigma->0) = -382.74882305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.3907573E-05 (-0.1102261E-05)
number of electron 184.0000011 magnetization
augmentation part 6.1605419 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13973.53976106
-Hartree energ DENC = -20327.99886833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.34662108
PAW double counting = 18891.13260237 -18746.70725791
entropy T*S EENTRO = 0.01209457
eigenvalues EBANDS = -2135.31145555
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.74479711 eV
energy without entropy = -382.75689168 energy(sigma->0) = -382.74882864
--------------------------------------------------------------------------------------------------------
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 -57.5215 2 -57.3675 3 -57.9046 4 -57.6666 5 -57.6068
6 -58.0446 7 -92.9950 8 -93.4577 9 -93.0601 10 -92.7728
11 -92.7666 12 -93.2070 13 -93.6052 14 -93.2063 15 -93.0829
16 -92.9810 17 -79.3050 18 -79.6553 19 -80.3799 20 -80.1989
21 -79.5615 22 -79.7752 23 -80.5133 24 -80.3073 25 -71.9197
26 -72.2783 27 -72.2930 28 -72.1769 29 -71.7648 30 -72.6976
31 -41.6567 32 -41.5608 33 -43.4158 34 -41.1594 35 -41.1052
36 -41.2258 37 -41.7176 38 -41.7412 39 -41.6735 40 -44.6208
41 -44.6019 42 -39.7587 43 -39.7883 44 -39.6629 45 -39.7480
46 -39.6231 47 -39.8131 48 -43.0297 49 -42.8806 50 -42.7977
51 -43.1010 52 -41.7776 53 -41.7076 54 -43.6117 55 -41.4248
56 -41.3598 57 -41.4680 58 -41.8404 59 -41.8721 60 -41.8086
61 -44.7797 62 -44.9315 63 -40.0484 64 -39.7065 65 -40.0459
66 -39.9424 67 -40.0117 68 -40.1217 69 -43.2944 70 -43.9279
71 -43.3327 72 -43.0018
E-fermi : -4.7953 XC(G=0): -1.1227 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0836 2.00000
2 -24.9347 2.00000
3 -24.5666 2.00000
4 -24.3844 2.00000
5 -24.1664 2.00000
6 -23.9914 2.00000
7 -23.6481 2.00000
8 -23.4624 2.00000
9 -20.7914 2.00000
10 -20.5268 2.00000
11 -20.3559 2.00000
12 -20.3061 2.00000
13 -19.8185 2.00000
14 -19.5008 2.00000
15 -17.3156 2.00000
16 -17.1645 2.00000
17 -16.8320 2.00000
18 -16.6414 2.00000
19 -16.4297 2.00000
20 -16.2169 2.00000
21 -13.7355 2.00000
22 -13.5308 2.00000
23 -13.4111 2.00000
24 -13.1912 2.00000
25 -12.9245 2.00000
26 -12.7854 2.00000
27 -12.6105 2.00000
28 -12.4524 2.00000
29 -12.4031 2.00000
30 -12.1148 2.00000
31 -11.8663 2.00000
32 -11.7220 2.00000
33 -11.6227 2.00000
34 -11.5374 2.00000
35 -11.3680 2.00000
36 -11.3043 2.00000
37 -10.5506 2.00000
38 -10.4985 2.00000
39 -10.2620 2.00000
40 -10.1284 2.00000
41 -10.0312 2.00000
42 -9.8964 2.00000
43 -9.8722 2.00000
44 -9.8701 2.00000
45 -9.7319 2.00000
46 -9.6417 2.00000
47 -9.5097 2.00000
48 -9.4983 2.00000
49 -9.4366 2.00000
50 -9.3417 2.00000
51 -9.3099 2.00000
52 -9.1558 2.00000
53 -9.0992 2.00000
54 -9.0529 2.00000
55 -9.0312 2.00000
56 -8.9166 2.00000
57 -8.8225 2.00000
58 -8.6832 2.00000
59 -8.6032 2.00000
60 -8.5924 2.00000
61 -8.5314 2.00000
62 -8.4422 2.00000
63 -8.2131 2.00000
64 -8.1517 2.00000
65 -8.1172 2.00000
66 -8.0324 2.00000
67 -7.9732 2.00000
68 -7.8723 2.00000
69 -7.8649 2.00000
70 -7.7512 2.00000
71 -7.7042 2.00000
72 -7.4784 2.00000
73 -7.4343 2.00000
74 -7.3200 2.00000
75 -7.3035 2.00000
76 -7.1741 2.00000
77 -7.0605 2.00000
78 -6.9722 2.00000
79 -6.9045 2.00000
80 -6.8199 2.00000
81 -6.8137 2.00000
82 -6.7342 2.00000
83 -6.6882 2.00000
84 -6.5082 2.00000
85 -6.2575 2.00000
86 -6.0889 2.00000
87 -5.9164 2.00000
88 -5.8659 2.00000
89 -5.6879 2.00000
90 -5.4318 2.00006
91 -5.3249 2.00117
92 -4.9631 1.99877
93 -0.8204 -0.00000
94 -0.7158 -0.00000
95 -0.4542 -0.00000
96 -0.3486 -0.00000
97 -0.1948 -0.00000
98 -0.0898 -0.00000
99 -0.0346 -0.00000
100 -0.0048 -0.00000
101 0.1615 -0.00000
102 0.1805 -0.00000
103 0.2588 -0.00000
104 0.3205 -0.00000
105 0.3458 -0.00000
106 0.3734 -0.00000
107 0.4203 -0.00000
108 0.4437 -0.00000
109 0.5080 -0.00000
110 0.5329 0.00000
111 0.5741 0.00000
112 0.5935 0.00000
113 0.6084 0.00000
114 0.6456 0.00000
115 0.6844 0.00000
116 0.7168 0.00000
117 0.7419 0.00000
118 0.7740 0.00000
119 0.7815 0.00000
120 0.7940 0.00000
121 0.8424 0.00000
122 0.8481 0.00000
123 0.8896 0.00000
124 0.9308 0.00000
125 0.9447 0.00000
126 1.0035 0.00000
127 1.0216 0.00000
128 1.0318 0.00000
129 1.0808 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 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.531 17.992 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.313 0.001 -0.003 8.440 -0.003 0.005
0.003 0.004 0.001 -4.310 0.001 -0.003 8.435 -0.002
-0.001 -0.002 -0.003 0.001 -4.307 0.005 -0.002 8.428
-0.004 -0.006 8.440 -0.003 0.005 -18.650 0.005 -0.010
-0.010 -0.014 -0.003 8.435 -0.002 0.005 -18.640 0.003
0.004 0.005 0.005 -0.002 8.428 -0.010 0.003 -18.628
total augmentation occupancy for first ion, spin component: 1
7.257 -3.076 0.101 0.205 -0.040 0.015 0.032 -0.007
-3.076 1.331 -0.077 -0.161 0.038 -0.008 -0.018 0.004
0.101 -0.077 1.591 -0.000 -0.005 0.137 -0.003 0.006
0.205 -0.161 -0.000 1.587 0.001 -0.003 0.131 -0.002
-0.040 0.038 -0.005 0.001 1.601 0.006 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.006 0.012 -0.000 0.001
0.032 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.006 -0.002 0.124 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 5024.07478 3717.72175 5231.73071 593.99039 -440.19001 1335.86526
Hartree 7024.03565 5826.54523 7478.36871 511.57493 -373.84544 1321.62146
E(xc) -724.02012 -724.24205 -724.04085 0.30651 -0.27442 -0.01252
Local -14039.69336-11527.66673-14679.19570 -1102.31063 793.86115 -2663.16858
n-local -66.84571 -63.68101 -65.67480 -1.09336 -0.86983 -4.91218
augment 11.00884 10.10194 10.09977 -0.19976 1.46032 0.19539
Kinetic 2748.77165 2741.51885 2723.22311 -5.33521 20.70949 7.89819
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.9055296 -6.9392848 -12.7263147 -3.0671327 0.8512534 -2.5129595
in kB -1.7633794 -1.2353294 -2.2655348 -0.5460101 0.1515399 -0.4473563
external PRESSURE = -1.7547479 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
-----------------------------------------------------------------------------------------------
0.934E+02 -.324E+02 -.106E+03 -.922E+02 0.310E+02 0.102E+03 -.121E+01 0.139E+01 0.332E+01 -.626E-02 -.120E-02 -.239E-02
0.541E+02 0.183E+03 0.252E+02 -.537E+02 -.180E+03 -.249E+02 -.270E+00 -.301E+01 -.382E+00 -.615E-02 0.128E-02 -.330E-02
0.151E+03 0.112E+03 0.242E+02 -.149E+03 -.109E+03 -.238E+02 -.171E+01 -.261E+01 -.291E+00 -.868E-02 -.216E-02 -.584E-03
-.127E+03 -.287E+02 -.103E+03 0.124E+03 0.289E+02 0.101E+03 0.257E+01 -.141E+00 0.258E+01 0.413E-02 -.827E-02 0.614E-02
0.825E+02 -.539E+02 -.922E+02 -.797E+02 0.535E+02 0.911E+02 -.298E+01 0.566E+00 0.990E+00 0.315E-01 -.123E-01 0.166E-01
0.553E+02 -.147E+03 -.633E+02 -.532E+02 0.146E+03 0.621E+02 -.220E+01 0.168E+01 0.120E+01 0.365E-02 0.556E-02 0.715E-02
0.805E+02 0.534E+02 -.427E+00 -.826E+02 -.553E+02 -.763E+00 0.190E+01 0.182E+01 0.877E+00 -.585E-02 0.265E-03 -.144E-02
0.113E+03 0.226E+02 -.217E+02 -.113E+03 -.254E+02 0.233E+02 0.904E-01 0.269E+01 -.154E+01 -.136E-01 0.151E-02 0.149E-03
-.248E+02 -.159E+03 0.250E+02 0.270E+02 0.162E+03 -.262E+02 -.247E+01 -.287E+01 0.120E+01 -.512E-01 0.292E-01 -.214E-01
-.567E+02 0.960E+02 0.763E+02 0.581E+02 -.969E+02 -.770E+02 -.143E+01 0.862E+00 0.857E+00 0.264E-01 -.556E-01 -.216E-01
0.998E+01 0.160E+03 -.755E+02 -.103E+02 -.162E+03 0.766E+02 0.318E+00 0.217E+01 -.138E+01 -.835E-02 -.475E-01 0.212E-01
-.292E+02 -.472E+02 -.489E+02 0.275E+02 0.501E+02 0.494E+02 0.185E+01 -.307E+01 -.357E+00 0.178E-01 -.215E-01 0.215E-01
-.384E+02 -.877E+02 -.565E+02 0.363E+02 0.872E+02 0.591E+02 0.208E+01 0.521E+00 -.262E+01 0.506E-02 0.439E-02 0.642E-02
-.203E+03 0.101E+03 0.523E+02 0.205E+03 -.102E+03 -.534E+02 -.162E+01 0.221E+01 0.156E+01 -.216E-01 -.806E-02 0.499E-01
0.558E+02 0.900E+02 0.800E+02 -.577E+02 -.912E+02 -.828E+02 0.113E+01 0.246E+01 0.322E+01 0.159E-01 0.163E-01 0.284E-01
0.795E+02 0.107E+03 -.115E+03 -.811E+02 -.108E+03 0.115E+03 0.319E+01 0.123E+01 0.306E+01 0.102E+00 0.309E-01 0.865E-01
-.899E+02 -.583E+02 0.261E+03 0.126E+03 0.534E+02 -.272E+03 -.355E+02 0.474E+01 0.107E+02 -.146E-01 -.500E-02 -.476E-03
0.648E+02 -.568E+02 -.102E+03 -.702E+02 0.541E+02 0.120E+03 0.613E+01 0.288E+01 -.174E+02 -.478E-01 0.159E-02 -.191E-01
0.607E+02 -.109E+03 0.245E+03 -.272E+02 0.100E+03 -.244E+03 -.336E+02 0.963E+01 -.658E+00 -.850E-02 -.324E-02 -.589E-02
0.229E+03 -.228E+03 -.550E+02 -.213E+03 0.262E+03 0.475E+02 -.159E+02 -.332E+02 0.759E+01 -.165E-01 0.114E-01 0.290E-02
-.167E+02 0.230E+02 0.287E+03 -.438E+00 -.511E+02 -.305E+03 0.171E+02 0.281E+02 0.179E+02 0.218E-01 -.801E-02 0.160E-01
-.201E+03 0.443E+02 -.815E+02 0.207E+03 -.420E+02 0.962E+02 -.638E+01 -.212E+01 -.149E+02 -.493E-02 -.387E-01 0.414E-01
-.806E+02 -.116E+03 0.250E+03 0.696E+02 0.830E+02 -.255E+03 0.110E+02 0.328E+02 0.558E+01 0.631E-02 -.447E-02 0.353E-02
-.304E+03 -.172E+03 -.241E+02 0.329E+03 0.158E+03 -.950E+00 -.260E+02 0.134E+02 0.245E+02 0.117E-01 0.185E-02 0.714E-03
-.129E+02 0.469E+02 -.824E+01 0.130E+02 -.483E+02 0.908E+01 -.103E+00 0.142E+01 -.725E+00 -.320E-01 -.274E-01 -.956E-02
0.922E+02 0.427E+02 -.202E+03 -.907E+02 -.583E+02 0.206E+03 -.103E+01 0.157E+02 -.362E+01 -.170E-01 0.105E-01 0.337E-01
-.809E+01 -.120E+03 0.656E+02 -.543E+01 0.120E+03 -.714E+02 0.138E+02 -.500E-01 0.493E+01 0.759E-01 -.477E-02 0.105E-01
-.357E+02 0.127E+03 0.290E+01 0.357E+02 -.128E+03 -.438E+01 -.114E+00 0.276E+00 -.345E+00 0.266E-01 0.149E-01 0.865E-01
-.587E+02 0.765E+02 -.196E+03 0.418E+02 -.811E+02 0.197E+03 0.101E+02 0.444E+01 -.481E+01 -.295E-01 -.152E-01 0.456E-01
-.687E+02 0.184E+03 0.101E+03 0.554E+02 -.187E+03 -.107E+03 0.146E+02 0.122E+01 0.676E+01 0.111E-01 0.154E-02 0.121E-01
0.431E+02 0.273E+02 -.720E+02 -.447E+02 -.300E+02 0.763E+02 0.165E+01 0.268E+01 -.423E+01 -.131E-02 -.377E-03 -.620E-04
0.780E+01 -.741E+02 -.421E+02 -.666E+01 0.790E+02 0.438E+02 -.114E+01 -.487E+01 -.175E+01 -.123E-02 0.242E-03 -.143E-03
0.446E+02 -.493E+02 0.769E+02 -.509E+02 0.530E+02 -.809E+02 0.616E+01 -.366E+01 0.395E+01 -.290E-02 0.164E-03 -.140E-02
0.258E+02 0.632E+02 -.494E+02 -.266E+02 -.656E+02 0.542E+02 0.736E+00 0.234E+01 -.479E+01 -.150E-02 -.122E-02 0.164E-02
-.371E+02 0.598E+02 0.334E+02 0.417E+02 -.617E+02 -.353E+02 -.464E+01 0.187E+01 0.196E+01 0.118E-02 -.128E-02 -.217E-02
0.487E+02 0.577E+02 0.413E+02 -.526E+02 -.593E+02 -.447E+02 0.387E+01 0.163E+01 0.332E+01 -.274E-02 -.214E-03 -.223E-02
0.709E+02 0.140E+02 0.471E+02 -.748E+02 -.134E+02 -.508E+02 0.385E+01 -.582E+00 0.369E+01 0.438E-02 -.104E-02 0.526E-02
0.561E+02 0.404E+02 -.473E+02 -.584E+02 -.422E+02 0.518E+02 0.231E+01 0.178E+01 -.448E+01 0.167E-02 0.236E-02 -.607E-02
0.238E+01 0.678E+02 0.275E+02 0.846E+00 -.717E+02 -.292E+02 -.323E+01 0.394E+01 0.174E+01 -.469E-02 0.524E-02 0.206E-02
0.632E+02 -.612E+02 0.914E+02 -.675E+02 0.650E+02 -.965E+02 0.445E+01 -.402E+01 0.540E+01 -.605E-03 -.378E-03 -.720E-03
0.112E+03 0.698E+00 -.441E+02 -.119E+03 -.253E+01 0.473E+02 0.726E+01 0.188E+01 -.323E+01 0.759E-02 0.390E-02 -.351E-02
-.131E+02 -.347E+02 0.481E+02 0.141E+02 0.356E+02 -.511E+02 -.103E+01 -.879E+00 0.288E+01 -.599E-02 0.330E-02 -.918E-02
0.731E+01 -.624E+02 -.271E+02 -.741E+01 0.650E+02 0.291E+02 0.771E-01 -.247E+01 -.192E+01 -.625E-02 0.729E-02 0.168E-02
-.154E+02 0.412E+02 -.823E+01 0.168E+02 -.433E+02 0.978E+01 -.145E+01 0.213E+01 -.158E+01 0.105E-01 -.104E-01 0.469E-02
-.786E+01 0.230E+02 0.556E+02 0.797E+01 -.237E+02 -.586E+02 -.103E+00 0.765E+00 0.300E+01 0.279E-02 -.694E-02 -.121E-01
0.248E+02 0.596E+02 -.113E+01 -.266E+02 -.616E+02 -.764E-01 0.190E+01 0.202E+01 0.127E+01 -.370E-02 -.750E-02 -.980E-03
-.179E+02 0.436E+02 -.309E+02 0.204E+02 -.450E+02 0.322E+02 -.247E+01 0.148E+01 -.120E+01 0.331E-02 -.755E-02 0.540E-02
0.858E+02 -.189E+02 -.247E+02 -.930E+02 0.212E+02 0.234E+02 0.689E+01 -.228E+01 0.128E+01 -.139E-01 0.413E-02 0.186E-02
-.181E+02 -.441E+02 -.772E+02 0.211E+02 0.481E+02 0.815E+02 -.320E+01 -.421E+01 -.454E+01 0.334E-02 0.748E-02 0.128E-01
-.438E+02 -.374E+02 0.667E+02 0.481E+02 0.392E+02 -.709E+02 -.467E+01 -.200E+01 0.466E+01 0.309E-01 0.985E-02 -.245E-01
-.283E+01 -.555E+02 -.600E+02 0.393E+01 0.591E+02 0.669E+02 -.103E+01 -.341E+01 -.653E+01 0.127E-01 0.172E-01 0.338E-01
-.203E+02 -.999E+01 -.855E+02 0.198E+02 0.101E+02 0.907E+02 0.545E+00 -.613E-01 -.523E+01 0.102E-03 -.243E-02 0.325E-03
-.934E+02 0.157E+02 -.701E+01 0.983E+02 -.175E+02 0.611E+01 -.494E+01 0.176E+01 0.891E+00 -.132E-02 -.145E-02 0.899E-03
-.376E+02 -.612E+02 0.755E+02 0.408E+02 0.681E+02 -.786E+02 -.321E+01 -.679E+01 0.304E+01 0.672E-02 0.823E-02 -.271E-02
0.160E+02 -.455E+01 -.809E+02 -.160E+02 0.365E+01 0.863E+02 0.138E+00 0.880E+00 -.535E+01 0.615E-02 -.557E-02 0.790E-02
0.442E+02 0.262E+02 0.596E+01 -.474E+02 -.299E+02 -.828E+01 0.316E+01 0.373E+01 0.234E+01 0.663E-02 -.745E-02 0.294E-02
0.421E+02 -.635E+02 -.896E+01 -.443E+02 0.682E+02 0.806E+01 0.219E+01 -.473E+01 0.903E+00 0.404E-02 0.415E-02 0.206E-02
0.112E+02 -.816E+02 0.141E+02 -.114E+02 0.865E+02 -.163E+02 0.150E+00 -.492E+01 0.216E+01 0.942E-03 -.487E-02 0.371E-02
0.440E+01 -.353E+02 -.733E+02 -.416E+01 0.358E+02 0.787E+02 -.233E+00 -.585E+00 -.532E+01 0.520E-03 -.227E-03 -.456E-02
0.624E+02 -.143E+02 -.637E+00 -.671E+02 0.120E+02 -.442E+00 0.473E+01 0.230E+01 0.108E+01 0.751E-02 0.327E-02 0.266E-02
-.359E+02 -.877E+02 0.866E+02 0.379E+02 0.936E+02 -.915E+02 -.209E+01 -.613E+01 0.498E+01 0.110E-02 0.245E-03 -.104E-02
-.373E+02 -.902E+02 -.733E+02 0.377E+02 0.969E+02 0.800E+02 -.373E+00 -.624E+01 -.611E+01 0.866E-03 -.471E-02 -.457E-02
-.459E+02 0.148E+02 0.511E+02 0.466E+02 -.150E+02 -.542E+02 -.761E+00 0.127E+00 0.300E+01 -.116E-02 -.153E-03 0.413E-02
-.705E+02 0.253E+02 -.190E+02 0.726E+02 -.261E+02 0.204E+02 -.236E+01 0.776E+00 -.170E+01 -.106E-01 -.111E-02 0.974E-02
0.381E+02 0.423E+02 -.600E+00 -.406E+02 -.435E+02 0.157E+01 0.264E+01 0.124E+01 -.985E+00 0.385E-02 0.937E-03 0.342E-02
0.752E+01 0.226E+00 0.512E+02 -.802E+01 0.147E+01 -.535E+02 0.554E+00 -.179E+01 0.241E+01 0.314E-02 0.101E-02 0.207E-02
0.379E+02 -.295E+01 -.286E+02 -.405E+02 0.519E+01 0.290E+02 0.233E+01 -.211E+01 -.444E+00 0.197E-01 -.418E-02 0.102E-01
0.178E+02 0.565E+02 -.262E+02 -.190E+02 -.598E+02 0.268E+02 0.999E+00 0.297E+01 -.628E+00 0.137E-01 0.129E-01 0.856E-02
-.201E+02 -.635E+02 -.539E+02 0.213E+02 0.750E+02 0.565E+02 -.503E+00 -.853E+01 -.172E+01 -.756E-02 -.795E-01 -.139E-01
-.770E+02 0.657E+02 -.455E+02 0.887E+02 -.754E+02 0.485E+02 -.722E+01 0.639E+01 -.184E+01 -.632E-01 0.519E-01 -.133E-01
-.709E+02 0.128E+02 0.634E+02 0.760E+02 -.113E+02 -.680E+02 -.528E+01 -.135E+01 0.461E+01 0.424E-02 0.108E-02 -.118E-02
-.341E+02 0.810E+02 -.304E+02 0.353E+02 -.846E+02 0.332E+02 -.178E+01 0.478E+01 -.368E+01 0.250E-02 -.208E-02 0.433E-02
-----------------------------------------------------------------------------------------------
0.417E+02 -.609E+02 -.396E+02 -.291E-12 -.142E-12 -.171E-12 -.418E+02 0.610E+02 0.392E+02 0.981E-01 -.138E+00 0.439E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.16039 10.58112 4.64240 -0.003071 -0.018704 -0.047156
7.70624 7.96340 3.92956 0.067068 0.026215 -0.016021
3.80087 9.15073 3.17097 0.021071 -0.010143 0.016721
19.66362 12.75340 7.53710 -0.062017 0.058347 0.045696
16.76975 11.58464 7.59884 -0.067970 0.093927 -0.089971
18.14967 15.49409 7.54273 -0.031299 -0.017747 -0.032065
7.77599 9.82838 4.02538 -0.187670 -0.025199 -0.315143
4.75236 10.74395 3.43551 0.001055 -0.128216 0.063964
10.52679 10.82867 5.17099 -0.340434 -0.323085 -0.062581
13.18932 9.51967 5.15726 -0.038929 -0.061444 0.110865
10.96041 8.48262 7.03851 -0.041606 -0.111221 -0.296281
18.47168 11.47526 6.83981 0.128717 -0.214158 0.098747
19.57647 14.48646 6.86580 0.054503 0.004651 -0.008548
19.37789 8.41404 6.76920 0.645477 0.362482 0.473526
17.44792 6.37296 5.69954 -0.755677 1.264530 0.446374
17.24254 7.27518 8.56283 1.680583 0.733723 3.221906
8.14504 10.46335 2.53618 0.142324 -0.129176 0.225501
8.97033 10.23632 5.07552 0.594538 0.250513 0.229916
5.47181 11.24777 2.01381 -0.174265 0.271987 -0.331448
3.69734 11.96083 3.86110 -0.242964 0.017650 0.091085
18.35815 11.64172 5.19870 -0.035316 -0.071122 -0.000380
19.08464 9.97734 7.19222 -0.128978 0.110115 -0.123464
19.44779 14.25795 5.20922 0.056176 0.204149 -0.102127
21.00089 15.33000 7.08849 -0.087802 -0.577637 -0.535202
11.56914 9.57094 5.79514 -0.081985 -0.004623 0.100056
10.06317 9.21908 8.31219 0.495713 0.207342 0.337791
13.84705 11.11246 5.24910 0.365476 -0.002756 -0.845238
18.03249 7.38116 7.06680 -0.068482 -0.649299 -1.733277
18.42701 7.70147 9.97125 -6.802213 -0.180605 -3.840251
18.44040 5.14424 5.11745 1.351031 -1.995919 0.590995
5.80816 10.01507 5.52043 0.000278 -0.010018 0.050982
6.39656 11.59958 4.99723 0.002267 0.015212 0.010077
7.39519 10.89475 2.08532 -0.153512 0.046364 -0.067591
7.54703 7.49443 4.91241 -0.008013 0.025176 -0.016093
8.65990 7.58415 3.52702 -0.054888 -0.003401 0.014476
6.90447 7.63795 3.25071 -0.014008 -0.044240 -0.008606
3.01135 9.28127 2.41527 -0.016985 0.001747 -0.009043
3.32652 8.79696 4.10022 0.001220 0.003382 -0.001907
4.46944 8.35042 2.81736 -0.005628 0.012435 0.008067
4.91129 11.72951 1.37311 0.212022 -0.191629 0.248556
2.83890 11.70710 4.24419 0.197646 0.050830 -0.091231
11.01818 11.23193 3.82881 0.008390 0.029033 -0.056970
10.48296 11.99829 6.08646 -0.033525 0.066317 0.066015
13.90701 8.46374 5.94508 -0.009687 0.026899 -0.023152
13.24686 9.16064 3.71047 0.007561 0.021370 -0.030523
10.02095 7.49491 6.41884 0.057654 0.049675 0.063929
12.14651 7.79046 7.61582 -0.001841 0.030816 0.038467
9.12376 9.54371 8.13080 -0.316882 0.082303 -0.057988
10.53599 9.85122 8.96903 -0.179067 -0.232261 -0.217679
14.55602 11.40650 4.55990 -0.376470 -0.157395 0.403565
13.99679 11.56579 6.13556 0.087762 0.193020 0.390079
19.54132 12.77607 8.63402 0.034841 0.017910 -0.002718
20.68738 12.39265 7.34199 0.036242 -0.041781 -0.003502
18.75335 12.46815 4.85558 0.018015 0.080160 -0.024203
16.75336 11.40992 8.68257 0.067261 -0.028873 0.050124
16.12814 10.82850 7.12240 -0.050678 -0.009502 0.015691
16.32114 12.57441 7.40800 0.015302 -0.059111 0.006136
18.13009 16.50068 7.09710 -0.012326 0.009612 -0.000154
18.21246 15.61006 8.63627 0.016309 -0.006214 -0.000733
17.18432 15.01259 7.31894 0.035447 0.015675 0.003010
19.69864 15.00503 4.63535 -0.057597 -0.166996 0.124019
21.01416 16.00645 7.76266 0.024756 0.538982 0.528219
19.72628 8.31732 5.32180 -0.059592 -0.057904 -0.062512
20.56818 8.01211 7.60437 -0.209034 0.019294 -0.219870
16.17603 5.76960 6.21076 0.121948 0.007015 -0.016684
17.19173 7.26002 4.51403 0.051199 -0.094294 0.199754
16.15604 8.25868 8.74868 -0.236102 0.121398 -0.073434
16.78531 5.89806 8.81795 -0.151431 -0.275481 -0.065763
18.50436 8.63645 10.15911 0.691691 2.841790 0.807897
19.11705 7.11664 10.14145 4.474380 -3.193324 1.207832
19.20265 5.34550 4.46959 -0.135583 0.076578 -0.001405
18.74735 4.34956 5.74686 -0.532393 1.104854 -0.859122
-----------------------------------------------------------------------------------
total drift: -0.029995 -0.023040 0.014304
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.7447971128 eV
energy without entropy= -382.7568916843 energy(sigma->0) = -382.74882864
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.492 0.013 2.177
2 0.672 1.504 0.017 2.193
3 0.671 1.503 0.017 2.191
4 0.672 1.494 0.013 2.179
5 0.672 1.506 0.017 2.196
6 0.671 1.503 0.017 2.191
7 0.667 0.961 0.336 1.963
8 0.673 0.961 0.320 1.953
9 0.677 0.956 0.260 1.892
10 0.678 0.984 0.240 1.902
11 0.679 0.979 0.234 1.892
12 0.666 0.958 0.333 1.957
13 0.672 0.957 0.316 1.945
14 0.673 0.965 0.277 1.915
15 0.680 0.982 0.238 1.900
16 0.682 0.962 0.219 1.863
17 1.243 2.950 0.010 4.204
18 1.236 2.969 0.005 4.209
19 1.242 2.950 0.010 4.201
20 1.245 2.941 0.010 4.196
21 1.244 2.952 0.010 4.206
22 1.235 2.972 0.005 4.211
23 1.242 2.949 0.010 4.201
24 1.245 2.950 0.011 4.206
25 0.973 2.198 0.006 3.177
26 0.965 2.233 0.014 3.212
27 0.965 2.237 0.014 3.215
28 0.976 2.209 0.006 3.191
29 0.962 2.277 0.017 3.256
30 0.967 2.224 0.013 3.205
31 0.160 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.150 0.006 0.000 0.156
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.152 0.006 0.000 0.158
41 0.154 0.006 0.000 0.160
42 0.152 0.001 0.000 0.153
43 0.153 0.001 0.000 0.154
44 0.151 0.001 0.000 0.152
45 0.152 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.163 0.004 0.000 0.167
49 0.159 0.004 0.000 0.163
50 0.157 0.004 0.000 0.161
51 0.164 0.004 0.000 0.168
52 0.159 0.002 0.000 0.162
53 0.159 0.002 0.000 0.161
54 0.149 0.006 0.000 0.155
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.153 0.006 0.000 0.159
62 0.159 0.006 0.000 0.166
63 0.152 0.001 0.000 0.153
64 0.150 0.001 0.000 0.151
65 0.151 0.001 0.000 0.151
66 0.150 0.001 0.000 0.150
67 0.153 0.001 0.000 0.154
68 0.153 0.001 0.000 0.154
69 0.178 0.005 0.000 0.184
70 0.191 0.006 0.000 0.198
71 0.160 0.004 0.000 0.164
72 0.151 0.003 0.000 0.154
--------------------------------------------------
tot 33.14 55.79 3.01 91.95
total amount of memory used by VASP MPI-rank0 562999. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7967. 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): 595.423
User time (sec): 528.881
System time (sec): 66.542
Elapsed time (sec): 596.226
Maximum memory used (kb): 1277908.
Average memory used (kb): N/A
Minor page faults: 329234
Major page faults: 0
Voluntary context switches: 10538