iterations/neb0_image07_iter60_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 10:35:20
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 0.222 0.526 0.337- 31 1.10 32 1.11 8 1.84 7 1.87
2 0.275 0.395 0.291- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.145 0.454 0.240- 37 1.10 39 1.10 38 1.10 8 1.87
4 0.656 0.643 0.475- 52 1.10 53 1.15 12 1.90 13 1.91
5 0.567 0.579 0.528- 57 1.10 56 1.11 55 1.18 12 1.86
6 0.589 0.775 0.473- 59 1.10 60 1.11 58 1.11 13 1.93
7 0.275 0.488 0.296- 18 1.65 17 1.66 1 1.87 2 1.87
8 0.176 0.534 0.258- 20 1.67 19 1.68 1 1.84 3 1.87
9 0.362 0.535 0.370- 42 1.48 43 1.52 18 1.61 25 1.73
10 0.442 0.468 0.337- 44 1.51 45 1.59 25 1.72 27 1.74
11 0.380 0.418 0.495- 46 1.49 47 1.50 26 1.73 25 1.75
12 0.612 0.579 0.443- 22 1.64 21 1.65 5 1.86 4 1.90
13 0.641 0.729 0.428- 23 1.68 24 1.70 4 1.91 6 1.93
14 0.631 0.423 0.423- 63 1.49 64 1.50 22 1.65 28 1.76
15 0.563 0.323 0.351- 66 1.48 65 1.50 30 1.74 28 1.80
16 0.559 0.367 0.548- 68 1.49 67 1.51 29 1.71 28 1.76
17 0.288 0.517 0.196- 33 0.98 7 1.66
18 0.311 0.515 0.372- 9 1.61 7 1.65
19 0.200 0.562 0.164- 40 0.96 8 1.68
20 0.140 0.594 0.288- 41 0.97 8 1.67
21 0.588 0.591 0.346- 54 0.98 12 1.65
22 0.632 0.503 0.452- 12 1.64 14 1.65
23 0.632 0.718 0.318- 61 0.98 13 1.68
24 0.685 0.782 0.437- 62 0.99 13 1.70
25 0.394 0.466 0.401- 10 1.72 9 1.73 11 1.75
26 0.353 0.457 0.582- 49 1.02 48 1.02 11 1.73
27 0.442 0.552 0.307- 50 1.00 51 1.20 10 1.74
28 0.584 0.374 0.441- 14 1.76 16 1.76 15 1.80
29 0.595 0.386 0.634- 70 1.02 69 1.03 16 1.71
30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.74
31 0.212 0.497 0.397- 1 1.10
32 0.232 0.576 0.362- 1 1.11
33 0.264 0.542 0.167- 17 0.98
34 0.270 0.371 0.357- 2 1.10
35 0.307 0.376 0.265- 2 1.10
36 0.248 0.378 0.246- 2 1.10
37 0.118 0.461 0.190- 3 1.10
38 0.129 0.438 0.302- 3 1.10
39 0.167 0.414 0.217- 3 1.10
40 0.181 0.584 0.121- 19 0.96
41 0.112 0.580 0.313- 20 0.97
42 0.377 0.556 0.280- 9 1.48
43 0.369 0.594 0.433- 9 1.52
44 0.481 0.452 0.397- 10 1.51
45 0.446 0.417 0.257- 10 1.59
46 0.349 0.364 0.467- 11 1.49
47 0.421 0.387 0.536- 11 1.50
48 0.322 0.475 0.574- 26 1.02
49 0.368 0.488 0.627- 26 1.02
50 0.473 0.570 0.315- 27 1.00
51 0.416 0.593 0.335- 27 1.20
52 0.648 0.648 0.546- 4 1.10
53 0.694 0.642 0.473- 4 1.15
54 0.600 0.623 0.304- 21 0.98
55 0.578 0.602 0.597- 5 1.18
56 0.556 0.527 0.536- 5 1.11
57 0.538 0.606 0.499- 5 1.10
58 0.587 0.826 0.444- 6 1.11
59 0.590 0.783 0.546- 6 1.10
60 0.556 0.752 0.458- 6 1.11
61 0.638 0.754 0.276- 23 0.98
62 0.684 0.810 0.491- 24 0.99
63 0.640 0.416 0.325- 14 1.49
64 0.669 0.398 0.478- 14 1.50
65 0.521 0.290 0.385- 15 1.50
66 0.555 0.366 0.272- 15 1.48
67 0.522 0.417 0.561- 16 1.51
68 0.541 0.298 0.559- 16 1.49
69 0.600 0.435 0.651- 29 1.03
70 0.623 0.358 0.649- 29 1.02
71 0.622 0.270 0.268- 30 1.02
72 0.606 0.220 0.352- 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)
0.222027930 0.525798180 0.337474840
0.274985220 0.394717280 0.291272950
0.144950830 0.454453620 0.239886040
0.655983360 0.643126400 0.474824450
0.566996780 0.579223320 0.528148520
0.588960830 0.775445590 0.472829380
0.275074470 0.488145180 0.295861790
0.175784120 0.534413160 0.257796660
0.362384710 0.534879310 0.370232540
0.441837450 0.468006820 0.337257270
0.380338040 0.417811740 0.494615100
0.612222400 0.579045810 0.443168720
0.640642690 0.729139900 0.428034690
0.631282490 0.423126460 0.422833670
0.562802750 0.323157630 0.351388070
0.559496940 0.366909550 0.547758680
0.288491960 0.517325650 0.195998170
0.310506820 0.514799420 0.371845770
0.200324350 0.562430500 0.164494730
0.140106420 0.594300920 0.287742410
0.587681590 0.590689870 0.345974400
0.631892960 0.502858400 0.451980980
0.632181800 0.718191970 0.318196600
0.684563670 0.782219630 0.436865540
0.394047710 0.466058270 0.400990940
0.353382760 0.456899260 0.582342120
0.442004930 0.552050160 0.306598990
0.583543370 0.373991650 0.441088000
0.595018500 0.385794750 0.633649600
0.597208710 0.259656520 0.312941440
0.211509040 0.497318530 0.396781170
0.231649160 0.575990660 0.361622710
0.264195420 0.541502850 0.166502890
0.269634490 0.371460770 0.356915870
0.306759700 0.375730150 0.264557680
0.248364580 0.377592750 0.245986040
0.118497270 0.460733260 0.190041460
0.129413810 0.437635300 0.302400610
0.167030090 0.414129080 0.216994250
0.181471710 0.583786080 0.120836640
0.112137890 0.580032640 0.313275700
0.376853200 0.556001360 0.279942140
0.368877300 0.593608570 0.433220620
0.480670850 0.452050410 0.397357440
0.446016020 0.416600540 0.256749860
0.348585220 0.364169170 0.466686820
0.420946920 0.386876270 0.535910480
0.321862200 0.474929560 0.573915500
0.368461730 0.488158480 0.626573230
0.472858460 0.569846100 0.315096150
0.416109940 0.592563730 0.334862820
0.648162500 0.647549540 0.546401410
0.694264990 0.641671120 0.473250750
0.600030600 0.622777170 0.303717390
0.578129630 0.602303730 0.597113890
0.555545660 0.526509370 0.535705550
0.538452270 0.606428330 0.499180630
0.587124390 0.826378260 0.443582010
0.589859100 0.782927780 0.545740330
0.556248730 0.752493140 0.457716320
0.637801650 0.754094540 0.275545710
0.684012330 0.810289560 0.490895710
0.639653970 0.416291040 0.325408100
0.669404360 0.397596560 0.477515330
0.521346010 0.289976780 0.385104770
0.554859910 0.365647810 0.272462060
0.522251310 0.416862830 0.560646710
0.541390940 0.297966580 0.558694520
0.599871760 0.434971550 0.651142410
0.622701800 0.358315800 0.649102520
0.621707710 0.270490630 0.268446630
0.606226680 0.220377500 0.352111980
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)
0.22202793 0.52579818 0.33747484
0.27498522 0.39471728 0.29127295
0.14495083 0.45445362 0.23988604
0.65598336 0.64312640 0.47482445
0.56699678 0.57922332 0.52814852
0.58896083 0.77544559 0.47282938
0.27507447 0.48814518 0.29586179
0.17578412 0.53441316 0.25779666
0.36238471 0.53487931 0.37023254
0.44183745 0.46800682 0.33725727
0.38033804 0.41781174 0.49461510
0.61222240 0.57904581 0.44316872
0.64064269 0.72913990 0.42803469
0.63128249 0.42312646 0.42283367
0.56280275 0.32315763 0.35138807
0.55949694 0.36690955 0.54775868
0.28849196 0.51732565 0.19599817
0.31050682 0.51479942 0.37184577
0.20032435 0.56243050 0.16449473
0.14010642 0.59430092 0.28774241
0.58768159 0.59068987 0.34597440
0.63189296 0.50285840 0.45198098
0.63218180 0.71819197 0.31819660
0.68456367 0.78221963 0.43686554
0.39404771 0.46605827 0.40099094
0.35338276 0.45689926 0.58234212
0.44200493 0.55205016 0.30659899
0.58354337 0.37399165 0.44108800
0.59501850 0.38579475 0.63364960
0.59720871 0.25965652 0.31294144
0.21150904 0.49731853 0.39678117
0.23164916 0.57599066 0.36162271
0.26419542 0.54150285 0.16650289
0.26963449 0.37146077 0.35691587
0.30675970 0.37573015 0.26455768
0.24836458 0.37759275 0.24598604
0.11849727 0.46073326 0.19004146
0.12941381 0.43763530 0.30240061
0.16703009 0.41412908 0.21699425
0.18147171 0.58378608 0.12083664
0.11213789 0.58003264 0.31327570
0.37685320 0.55600136 0.27994214
0.36887730 0.59360857 0.43322062
0.48067085 0.45205041 0.39735744
0.44601602 0.41660054 0.25674986
0.34858522 0.36416917 0.46668682
0.42094692 0.38687627 0.53591048
0.32186220 0.47492956 0.57391550
0.36846173 0.48815848 0.62657323
0.47285846 0.56984610 0.31509615
0.41610994 0.59256373 0.33486282
0.64816250 0.64754954 0.54640141
0.69426499 0.64167112 0.47325075
0.60003060 0.62277717 0.30371739
0.57812963 0.60230373 0.59711389
0.55554566 0.52650937 0.53570555
0.53845227 0.60642833 0.49918063
0.58712439 0.82637826 0.44358201
0.58985910 0.78292778 0.54574033
0.55624873 0.75249314 0.45771632
0.63780165 0.75409454 0.27554571
0.68401233 0.81028956 0.49089571
0.63965397 0.41629104 0.32540810
0.66940436 0.39759656 0.47751533
0.52134601 0.28997678 0.38510477
0.55485991 0.36564781 0.27246206
0.52225131 0.41686283 0.56064671
0.54139094 0.29796658 0.55869452
0.59987176 0.43497155 0.65114241
0.62270180 0.35831580 0.64910252
0.62170771 0.27049063 0.26844663
0.60622668 0.22037750 0.35211198
position of ions in cartesian coordinates (Angst):
6.66083790 10.51596360 5.06212260
8.24955660 7.89434560 4.36909425
4.34852490 9.08907240 3.59829060
19.67950080 12.86252800 7.12236675
17.00990340 11.58446640 7.92222780
17.66882490 15.50891180 7.09244070
8.25223410 9.76290360 4.43792685
5.27352360 10.68826320 3.86694990
10.87154130 10.69758620 5.55348810
13.25512350 9.36013640 5.05885905
11.41014120 8.35623480 7.41922650
18.36667200 11.58091620 6.64753080
19.21928070 14.58279800 6.42052035
18.93847470 8.46252920 6.34250505
16.88408250 6.46315260 5.27082105
16.78490820 7.33819100 8.21638020
8.65475880 10.34651300 2.93997255
9.31520460 10.29598840 5.57768655
6.00973050 11.24861000 2.46742095
4.20319260 11.88601840 4.31613615
17.63044770 11.81379740 5.18961600
18.95678880 10.05716800 6.77971470
18.96545400 14.36383940 4.77294900
20.53691010 15.64439260 6.55298310
11.82143130 9.32116540 6.01486410
10.60148280 9.13798520 8.73513180
13.26014790 11.04100320 4.59898485
17.50630110 7.47983300 6.61632000
17.85055500 7.71589500 9.50474400
17.91626130 5.19313040 4.69412160
6.34527120 9.94637060 5.95171755
6.94947480 11.51981320 5.42434065
7.92586260 10.83005700 2.49754335
8.08903470 7.42921540 5.35373805
9.20279100 7.51460300 3.96836520
7.45093740 7.55185500 3.68979060
3.55491810 9.21466520 2.85062190
3.88241430 8.75270600 4.53600915
5.01090270 8.28258160 3.25491375
5.44415130 11.67572160 1.81254960
3.36413670 11.60065280 4.69913550
11.30559600 11.12002720 4.19913210
11.06631900 11.87217140 6.49830930
14.42012550 9.04100820 5.96036160
13.38048060 8.33201080 3.85124790
10.45755660 7.28338340 7.00030230
12.62840760 7.73752540 8.03865720
9.65586600 9.49859120 8.60873250
11.05385190 9.76316960 9.39859845
14.18575380 11.39692200 4.72644225
12.48329820 11.85127460 5.02294230
19.44487500 12.95099080 8.19602115
20.82794970 12.83342240 7.09876125
18.00091800 12.45554340 4.55576085
17.34388890 12.04607460 8.95670835
16.66636980 10.53018740 8.03558325
16.15356810 12.12856660 7.48770945
17.61373170 16.52756520 6.65373015
17.69577300 15.65855560 8.18610495
16.68746190 15.04986280 6.86574480
19.13404950 15.08189080 4.13318565
20.52036990 16.20579120 7.36343565
19.18961910 8.32582080 4.88112150
20.08213080 7.95193120 7.16272995
15.64038030 5.79953560 5.77657155
16.64579730 7.31295620 4.08693090
15.66753930 8.33725660 8.40970065
16.24172820 5.95933160 8.38041780
17.99615280 8.69943100 9.76713615
18.68105400 7.16631600 9.73653780
18.65123130 5.40981260 4.02669945
18.18680040 4.40755000 5.28167970
--------------------------------------------------------------------------------------------------------
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 563037. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8005. 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 2409
Maximum index for augmentation-charges 1426 (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) : 0.1441297E+04 (-0.4417619E+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 = 14928.50187974
-Hartree energ DENC = -20456.33495908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69389276
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = -0.01295418
eigenvalues EBANDS = -1100.40040046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1441.29741097 eV
energy without entropy = 1441.31036515 energy(sigma->0) = 1441.30172903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1211630E+04 (-0.1135504E+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 = 14928.50187974
-Hartree energ DENC = -20456.33495908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69389276
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02173246
eigenvalues EBANDS = -2312.06504843
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.66744963 eV
energy without entropy = 229.64571718 energy(sigma->0) = 229.66020548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5883040E+03 (-0.5847134E+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 = 14928.50187974
-Hartree energ DENC = -20456.33495908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69389276
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01477390
eigenvalues EBANDS = -2900.36207459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -358.63653508 eV
energy without entropy = -358.65130898 energy(sigma->0) = -358.64145971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7083257E+02 (-0.7053751E+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 = 14928.50187974
-Hartree energ DENC = -20456.33495908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69389276
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01161569
eigenvalues EBANDS = -2971.19148758
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.46910628 eV
energy without entropy = -429.48072197 energy(sigma->0) = -429.47297817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1633535E+01 (-0.1630570E+01)
number of electron 183.9999953 magnetization
augmentation part 8.2393867 magnetization
Broyden mixing:
rms(total) = 0.42275E+01 rms(broyden)= 0.42250E+01
rms(prec ) = 0.43866E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14928.50187974
-Hartree energ DENC = -20456.33495908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.69389276
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01161559
eigenvalues EBANDS = -2972.82502199
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.10264080 eV
energy without entropy = -431.11425638 energy(sigma->0) = -431.10651266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4509404E+02 (-0.1474817E+02)
number of electron 183.9999959 magnetization
augmentation part 6.3379499 magnetization
Broyden mixing:
rms(total) = 0.20672E+01 rms(broyden)= 0.20664E+01
rms(prec ) = 0.21044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1423
1.1423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14928.50187974
-Hartree energ DENC = -20881.53823430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.69912494
PAW double counting = 10065.10643856 -9919.52564193
entropy T*S EENTRO = 0.03485373
eigenvalues EBANDS = -2522.52872319
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.00859685 eV
energy without entropy = -386.04345058 energy(sigma->0) = -386.02021476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3288231E+01 (-0.1258060E+01)
number of electron 183.9999959 magnetization
augmentation part 6.0564862 magnetization
Broyden mixing:
rms(total) = 0.10325E+01 rms(broyden)= 0.10323E+01
rms(prec ) = 0.10575E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2835
1.2835 1.2835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14928.50187974
-Hartree energ DENC = -21018.24807892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 456.55080825
PAW double counting = 14853.66258111 -14708.73784248
entropy T*S EENTRO = 0.02063450
eigenvalues EBANDS = -2389.71205403
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.72036623 eV
energy without entropy = -382.74100073 energy(sigma->0) = -382.72724439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1432861E+01 (-0.1869257E+00)
number of electron 183.9999959 magnetization
augmentation part 6.1456850 magnetization
Broyden mixing:
rms(total) = 0.42262E+00 rms(broyden)= 0.42258E+00
rms(prec ) = 0.44094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4754
2.2803 1.0730 1.0730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14928.50187974
-Hartree energ DENC = -21091.96243098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 460.47744668
PAW double counting = 17034.49455080 -16889.76938057
entropy T*S EENTRO = 0.02742531
eigenvalues EBANDS = -2318.29870226
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.28750567 eV
energy without entropy = -381.31493099 energy(sigma->0) = -381.29664745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5553235E+00 (-0.5805557E-01)
number of electron 183.9999959 magnetization
augmentation part 6.1217101 magnetization
Broyden mixing:
rms(total) = 0.93982E-01 rms(broyden)= 0.93908E-01
rms(prec ) = 0.11416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4028
2.2712 1.0443 1.0443 1.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14928.50187974
-Hartree energ DENC = -21175.24328747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 464.60183939
PAW double counting = 18691.54189080 -18547.10598427
entropy T*S EENTRO = 0.03780897
eigenvalues EBANDS = -2238.30803493
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.73218218 eV
energy without entropy = -380.76999115 energy(sigma->0) = -380.74478517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.4242707E-01 (-0.3208408E-01)
number of electron 183.9999959 magnetization
augmentation part 6.1029946 magnetization
Broyden mixing:
rms(total) = 0.11315E+00 rms(broyden)= 0.11292E+00
rms(prec ) = 0.13001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1861
2.2917 1.2376 0.9927 0.9927 0.4159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14928.50187974
-Hartree energ DENC = -21198.30709080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.17661384
PAW double counting = 18736.47221941 -18591.99315202
entropy T*S EENTRO = 0.03948652
eigenvalues EBANDS = -2215.82141739
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.68975511 eV
energy without entropy = -380.72924163 energy(sigma->0) = -380.70291728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.2407435E-01 (-0.1450334E-01)
number of electron 183.9999959 magnetization
augmentation part 6.1075355 magnetization
Broyden mixing:
rms(total) = 0.64753E-01 rms(broyden)= 0.64438E-01
rms(prec ) = 0.80651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2095
2.1671 1.7745 1.0861 1.0861 0.7906 0.3524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14928.50187974
-Hartree energ DENC = -21202.32062078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.25017735
PAW double counting = 18747.65436699 -18603.16200089
entropy T*S EENTRO = 0.04650909
eigenvalues EBANDS = -2211.87769786
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.66568077 eV
energy without entropy = -380.71218985 energy(sigma->0) = -380.68118379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2821781E-01 (-0.2374383E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1075843 magnetization
Broyden mixing:
rms(total) = 0.36175E-01 rms(broyden)= 0.36125E-01
rms(prec ) = 0.51733E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3287
2.4969 2.4969 1.0800 1.0800 0.9132 0.9132 0.3208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14928.50187974
-Hartree energ DENC = -21221.18369568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.55145844
PAW double counting = 18736.12338025 -18591.56216108
entropy T*S EENTRO = 0.04993691
eigenvalues EBANDS = -2193.35996714
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.63746296 eV
energy without entropy = -380.68739987 energy(sigma->0) = -380.65410860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.1406924E-01 (-0.2616942E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1044186 magnetization
Broyden mixing:
rms(total) = 0.54321E-01 rms(broyden)= 0.54207E-01
rms(prec ) = 0.62755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1923
2.5182 2.5182 1.0865 1.0865 0.8822 0.8822 0.3107 0.2536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14928.50187974
-Hartree energ DENC = -21244.70829758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.93751022
PAW double counting = 18724.46543419 -18579.85263215
entropy T*S EENTRO = 0.04905791
eigenvalues EBANDS = -2170.25805165
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.62339372 eV
energy without entropy = -380.67245163 energy(sigma->0) = -380.63974636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.2285921E-02 (-0.1474331E-02)
number of electron 183.9999959 magnetization
augmentation part 6.1051639 magnetization
Broyden mixing:
rms(total) = 0.22731E-01 rms(broyden)= 0.22619E-01
rms(prec ) = 0.32132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1968
2.6999 2.6999 1.0983 1.0983 0.9163 0.7995 0.7995 0.3298 0.3298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14928.50187974
-Hartree energ DENC = -21246.54824087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.95891907
PAW double counting = 18721.34316433 -18576.72820312
entropy T*S EENTRO = 0.05115738
eigenvalues EBANDS = -2168.44148994
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.62110780 eV
energy without entropy = -380.67226518 energy(sigma->0) = -380.63816026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.3958058E-02 (-0.5219174E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1035250 magnetization
Broyden mixing:
rms(total) = 0.14424E-01 rms(broyden)= 0.14408E-01
rms(prec ) = 0.22252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2671
3.3006 2.5116 1.2774 1.2774 0.9951 0.9951 0.9715 0.7083 0.3169 0.3169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14928.50187974
-Hartree energ DENC = -21257.67585794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.09211050
PAW double counting = 18706.44166270 -18561.81283871
entropy T*S EENTRO = 0.05071708
eigenvalues EBANDS = -2157.46444484
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.62506586 eV
energy without entropy = -380.67578295 energy(sigma->0) = -380.64197156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.9716400E-02 (-0.4974134E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1018579 magnetization
Broyden mixing:
rms(total) = 0.13585E-01 rms(broyden)= 0.13555E-01
rms(prec ) = 0.18053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3295
3.7678 2.5221 1.4459 1.4459 1.0883 1.0883 0.9962 0.8197 0.8197 0.3156
0.3156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14928.50187974
-Hartree energ DENC = -21268.18504809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.19022377
PAW double counting = 18691.09363364 -18546.46013830
entropy T*S EENTRO = 0.05196599
eigenvalues EBANDS = -2147.06900460
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.63478226 eV
energy without entropy = -380.68674826 energy(sigma->0) = -380.65210426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1187764E-01 (-0.3589203E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1019907 magnetization
Broyden mixing:
rms(total) = 0.79894E-02 rms(broyden)= 0.79634E-02
rms(prec ) = 0.10687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4160
4.5638 2.5650 2.2146 1.2474 1.2474 1.0799 1.0799 0.9347 0.7141 0.7141
0.3154 0.3154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14928.50187974
-Hartree energ DENC = -21276.71691473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23132992
PAW double counting = 18672.03865050 -18527.39837068
entropy T*S EENTRO = 0.05132329
eigenvalues EBANDS = -2138.59626354
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.64665990 eV
energy without entropy = -380.69798319 energy(sigma->0) = -380.66376766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9096764E-02 (-0.1806327E-03)
number of electron 183.9999959 magnetization
augmentation part 6.1015876 magnetization
Broyden mixing:
rms(total) = 0.66526E-02 rms(broyden)= 0.66473E-02
rms(prec ) = 0.79444E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4332
5.1716 2.5626 2.4580 1.1435 1.1435 1.1290 1.1290 1.0111 0.7682 0.7682
0.7156 0.3155 0.3155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14928.50187974
-Hartree energ DENC = -21282.03402055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.26033543
PAW double counting = 18668.46152033 -18523.82300998
entropy T*S EENTRO = 0.05127438
eigenvalues EBANDS = -2133.31544162
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.65575666 eV
energy without entropy = -380.70703105 energy(sigma->0) = -380.67284812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.3855083E-02 (-0.3747717E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1014014 magnetization
Broyden mixing:
rms(total) = 0.50972E-02 rms(broyden)= 0.50962E-02
rms(prec ) = 0.61239E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4455
5.4119 2.5545 2.5545 1.3408 1.3408 1.0537 1.0566 1.0566 0.8953 0.8953
0.7230 0.7230 0.3155 0.3155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14928.50187974
-Hartree energ DENC = -21283.77963660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.26986478
PAW double counting = 18671.59182494 -18526.95361832
entropy T*S EENTRO = 0.05125996
eigenvalues EBANDS = -2131.58289185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.65961174 eV
energy without entropy = -380.71087171 energy(sigma->0) = -380.67669840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.5845135E-02 (-0.3518828E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1013217 magnetization
Broyden mixing:
rms(total) = 0.26259E-02 rms(broyden)= 0.26208E-02
rms(prec ) = 0.35366E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5060
6.2759 2.8198 2.4428 1.3708 1.3708 1.0958 1.0958 1.1837 1.0103 1.0103
0.7618 0.7618 0.7592 0.3155 0.3155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14928.50187974
-Hartree energ DENC = -21284.88197514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.26734685
PAW double counting = 18679.03973553 -18534.40134656
entropy T*S EENTRO = 0.05134859
eigenvalues EBANDS = -2130.48415148
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.66545688 eV
energy without entropy = -380.71680547 energy(sigma->0) = -380.68257308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4189116E-02 (-0.1461960E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1013637 magnetization
Broyden mixing:
rms(total) = 0.20220E-02 rms(broyden)= 0.20211E-02
rms(prec ) = 0.26406E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5686
6.8560 3.1323 2.3117 2.0546 1.2930 1.2930 1.1435 1.1435 0.9817 0.9817
0.9493 0.8231 0.7516 0.7516 0.3155 0.3155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14928.50187974
-Hartree energ DENC = -21285.87572521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.26213589
PAW double counting = 18680.87614470 -18536.23643694
entropy T*S EENTRO = 0.05120675
eigenvalues EBANDS = -2129.49055653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.66964600 eV
energy without entropy = -380.72085275 energy(sigma->0) = -380.68671491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.3893687E-02 (-0.2203508E-04)
number of electron 183.9999959 magnetization
augmentation part 6.1015625 magnetization
Broyden mixing:
rms(total) = 0.15624E-02 rms(broyden)= 0.15571E-02
rms(prec ) = 0.19230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6112
7.2339 3.6461 2.3619 2.3619 1.2892 1.2892 1.0797 1.0797 1.1064 1.1064
0.9353 0.8363 0.8363 0.7988 0.7988 0.3155 0.3155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14928.50187974
-Hartree energ DENC = -21286.36445050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25455688
PAW double counting = 18682.70283673 -18538.06251586
entropy T*S EENTRO = 0.05141840
eigenvalues EBANDS = -2128.99897068
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.67353968 eV
energy without entropy = -380.72495808 energy(sigma->0) = -380.69067915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1840207E-02 (-0.8304041E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1013292 magnetization
Broyden mixing:
rms(total) = 0.91045E-03 rms(broyden)= 0.90799E-03
rms(prec ) = 0.11279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6464
7.6737 3.9814 2.4436 2.4436 1.2585 1.2585 1.3477 1.3477 1.0857 1.0857
0.9155 0.9155 0.8829 0.7770 0.7770 0.8099 0.3155 0.3155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14928.50187974
-Hartree energ DENC = -21286.60567023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25291377
PAW double counting = 18684.13699574 -18539.49712281
entropy T*S EENTRO = 0.05131165
eigenvalues EBANDS = -2128.75739334
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.67537989 eV
energy without entropy = -380.72669154 energy(sigma->0) = -380.69248377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.9092432E-03 (-0.3529600E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1012542 magnetization
Broyden mixing:
rms(total) = 0.86462E-03 rms(broyden)= 0.86400E-03
rms(prec ) = 0.10084E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6675
7.8510 4.4325 2.4824 2.4824 1.5990 1.3386 1.3386 1.0684 1.0684 1.1643
1.1643 0.9303 0.9303 0.7859 0.7859 0.8145 0.8145 0.3155 0.3155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14928.50187974
-Hartree energ DENC = -21286.71641052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25149269
PAW double counting = 18683.56929509 -18538.92937748
entropy T*S EENTRO = 0.05133587
eigenvalues EBANDS = -2128.64621012
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.67628913 eV
energy without entropy = -380.72762500 energy(sigma->0) = -380.69340109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5261485E-03 (-0.1418984E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1012227 magnetization
Broyden mixing:
rms(total) = 0.42050E-03 rms(broyden)= 0.41966E-03
rms(prec ) = 0.52012E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7153
8.2714 4.8149 2.6105 2.6105 1.6873 1.5167 1.5167 1.1895 1.1895 0.3155
0.3155 1.1379 1.1379 0.9250 0.9250 0.7904 0.7904 0.8876 0.8876 0.7858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14928.50187974
-Hartree energ DENC = -21286.77005384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25113932
PAW double counting = 18683.02550376 -18538.38565760
entropy T*S EENTRO = 0.05129618
eigenvalues EBANDS = -2128.59262844
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.67681528 eV
energy without entropy = -380.72811146 energy(sigma->0) = -380.69391401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 255
total energy-change (2. order) :-0.3123543E-03 (-0.1992094E-05)
number of electron 183.9999959 magnetization
augmentation part 6.1013376 magnetization
Broyden mixing:
rms(total) = 0.52173E-03 rms(broyden)= 0.52090E-03
rms(prec ) = 0.56803E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7160
8.4048 5.2067 2.7349 2.5985 1.5695 1.5695 1.3767 1.3767 1.0785 1.0785
0.3155 0.3155 1.2375 1.0639 1.0639 0.9374 0.9374 0.7855 0.7855 0.8000
0.8000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14928.50187974
-Hartree energ DENC = -21286.78683016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25007435
PAW double counting = 18682.22942099 -18537.58936168
entropy T*S EENTRO = 0.05127908
eigenvalues EBANDS = -2128.57529556
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.67712764 eV
energy without entropy = -380.72840672 energy(sigma->0) = -380.69422066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.1027863E-03 (-0.3549788E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1013048 magnetization
Broyden mixing:
rms(total) = 0.29797E-03 rms(broyden)= 0.29782E-03
rms(prec ) = 0.34042E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7227
8.5126 5.3919 2.9364 2.5323 2.0419 1.4538 1.4538 1.1657 1.1657 1.3661
0.3155 0.3155 1.0752 1.0752 1.1234 0.9349 0.9349 0.7860 0.7860 0.9463
0.7928 0.7928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14928.50187974
-Hartree energ DENC = -21286.79644286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25019714
PAW double counting = 18682.45114659 -18537.81123704
entropy T*S EENTRO = 0.05127159
eigenvalues EBANDS = -2128.56575117
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.67723042 eV
energy without entropy = -380.72850201 energy(sigma->0) = -380.69432095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.6817284E-04 (-0.5798623E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1012543 magnetization
Broyden mixing:
rms(total) = 0.28628E-03 rms(broyden)= 0.28595E-03
rms(prec ) = 0.31356E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7099
8.4921 5.6179 2.9765 2.4968 2.1457 1.4888 1.4888 1.0713 1.0713 0.3155
0.3155 1.1363 1.1363 1.2465 1.2465 1.1039 0.9552 0.9552 0.7925 0.7925
0.8302 0.8302 0.8221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14928.50187974
-Hartree energ DENC = -21286.80943575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25042735
PAW double counting = 18682.45554598 -18537.81569319
entropy T*S EENTRO = 0.05127338
eigenvalues EBANDS = -2128.55300170
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.67729859 eV
energy without entropy = -380.72857197 energy(sigma->0) = -380.69438972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4316983E-04 (-0.1520875E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1012598 magnetization
Broyden mixing:
rms(total) = 0.14999E-03 rms(broyden)= 0.14977E-03
rms(prec ) = 0.17501E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7633
8.6262 6.0891 3.5865 2.4915 2.4915 1.6114 1.3922 1.3922 1.1350 1.1350
1.3171 1.3171 1.1200 1.1200 0.3155 0.3155 0.9297 0.9297 0.9132 0.9132
0.7868 0.7868 0.8019 0.8019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14928.50187974
-Hartree energ DENC = -21286.80960020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25028216
PAW double counting = 18682.39205712 -18537.75219496
entropy T*S EENTRO = 0.05128597
eigenvalues EBANDS = -2128.55275719
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.67734176 eV
energy without entropy = -380.72862774 energy(sigma->0) = -380.69443709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.4397854E-04 (-0.3143244E-06)
number of electron 183.9999959 magnetization
augmentation part 6.1012922 magnetization
Broyden mixing:
rms(total) = 0.20703E-03 rms(broyden)= 0.20680E-03
rms(prec ) = 0.21755E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7518
8.6971 6.2856 3.8211 2.5382 2.5382 1.5954 1.4447 1.4447 1.0430 1.0430
1.2926 1.2926 1.1130 1.1130 0.3155 0.3155 0.9617 0.9617 0.9787 0.9787
0.7872 0.7872 0.8250 0.8250 0.7968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14928.50187974
-Hartree energ DENC = -21286.81922330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25016637
PAW double counting = 18682.26181112 -18537.62189918
entropy T*S EENTRO = 0.05129806
eigenvalues EBANDS = -2128.54312414
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.67738574 eV
energy without entropy = -380.72868380 energy(sigma->0) = -380.69448509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8950115E-05 (-0.6325429E-07)
number of electron 183.9999959 magnetization
augmentation part 6.1012922 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 14928.50187974
-Hartree energ DENC = -21286.82380606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.25023928
PAW double counting = 18682.33835572 -18537.69846731
entropy T*S EENTRO = 0.05129276
eigenvalues EBANDS = -2128.53859441
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.67739469 eV
energy without entropy = -380.72868745 energy(sigma->0) = -380.69449228
--------------------------------------------------------------------------------------------------------
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 -57.4947 2 -57.4883 3 -57.9570 4 -57.9375 5 -57.5511
6 -57.9500 7 -93.0941 8 -93.4401 9 -93.0665 10 -93.1434
11 -92.8309 12 -93.2656 13 -93.7285 14 -93.1281 15 -92.9154
16 -92.7501 17 -79.4582 18 -79.8614 19 -80.4227 20 -80.1924
21 -79.8375 22 -79.7430 23 -80.2981 24 -80.1597 25 -71.9312
26 -72.2843 27 -72.4425 28 -71.9152 29 -72.1477 30 -72.2938
31 -41.7076 32 -41.5766 33 -43.5052 34 -41.2441 35 -41.2167
36 -41.3170 37 -41.7918 38 -41.8297 39 -41.7577 40 -44.8096
41 -44.6887 42 -39.9879 43 -40.0005 44 -39.8081 45 -39.6929
46 -39.5543 47 -39.7769 48 -42.9048 49 -42.9477 50 -43.1343
51 -42.4554 52 -41.9018 53 -41.5425 54 -43.9358 55 -40.9234
56 -41.1623 57 -41.2092 58 -41.5856 59 -41.6199 60 -41.5402
61 -44.5971 62 -44.4122 63 -39.9270 64 -39.6338 65 -39.9266
66 -39.9598 67 -39.5467 68 -39.8239 69 -42.7772 70 -42.8313
71 -43.0036 72 -43.0121
E-fermi : -5.1360 XC(G=0): -1.0313 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0017 2.00000
2 -24.7790 2.00000
3 -24.4520 2.00000
4 -24.3551 2.00000
5 -24.3010 2.00000
6 -24.2182 2.00000
7 -23.7178 2.00000
8 -23.7036 2.00000
9 -20.7150 2.00000
10 -20.4285 2.00000
11 -20.3499 2.00000
12 -20.2577 2.00000
13 -19.4706 2.00000
14 -19.3721 2.00000
15 -17.2699 2.00000
16 -17.1374 2.00000
17 -16.7363 2.00000
18 -16.6583 2.00000
19 -16.3147 2.00000
20 -16.1616 2.00000
21 -13.6964 2.00000
22 -13.5911 2.00000
23 -13.3852 2.00000
24 -13.3183 2.00000
25 -12.9677 2.00000
26 -12.7031 2.00000
27 -12.5298 2.00000
28 -12.5177 2.00000
29 -12.3727 2.00000
30 -12.2349 2.00000
31 -11.8744 2.00000
32 -11.6434 2.00000
33 -11.5844 2.00000
34 -11.4046 2.00000
35 -11.2166 2.00000
36 -11.1398 2.00000
37 -10.5419 2.00000
38 -10.2512 2.00000
39 -10.2024 2.00000
40 -10.1204 2.00000
41 -9.9565 2.00000
42 -9.9555 2.00000
43 -9.8080 2.00000
44 -9.6217 2.00000
45 -9.5922 2.00000
46 -9.5536 2.00000
47 -9.4378 2.00000
48 -9.3538 2.00000
49 -9.3347 2.00000
50 -9.2484 2.00000
51 -9.2041 2.00000
52 -9.1203 2.00000
53 -9.1003 2.00000
54 -9.0244 2.00000
55 -8.9936 2.00000
56 -8.8669 2.00000
57 -8.8201 2.00000
58 -8.6764 2.00000
59 -8.6384 2.00000
60 -8.5698 2.00000
61 -8.4640 2.00000
62 -8.3905 2.00000
63 -8.2330 2.00000
64 -8.1935 2.00000
65 -8.1496 2.00000
66 -7.9940 2.00000
67 -7.9331 2.00000
68 -7.8885 2.00000
69 -7.7883 2.00000
70 -7.7576 2.00000
71 -7.6341 2.00000
72 -7.5644 2.00000
73 -7.3845 2.00000
74 -7.3606 2.00000
75 -7.2082 2.00000
76 -7.1794 2.00000
77 -7.1534 2.00000
78 -7.0501 2.00000
79 -7.0051 2.00000
80 -6.7963 2.00000
81 -6.7313 2.00000
82 -6.6519 2.00000
83 -6.6207 2.00000
84 -6.5260 2.00000
85 -6.0865 2.00000
86 -6.0204 2.00000
87 -5.9248 2.00000
88 -5.6688 2.00108
89 -5.4183 2.06269
90 -5.3414 2.05544
91 -5.3072 2.00604
92 -5.2641 1.87475
93 -0.8656 -0.00000
94 -0.7754 -0.00000
95 -0.6733 -0.00000
96 -0.4103 -0.00000
97 -0.2965 -0.00000
98 -0.1621 -0.00000
99 -0.1362 -0.00000
100 -0.0260 -0.00000
101 0.0951 -0.00000
102 0.1357 -0.00000
103 0.2252 0.00000
104 0.2621 0.00000
105 0.3303 0.00000
106 0.3633 0.00000
107 0.4352 0.00000
108 0.4611 0.00000
109 0.4931 0.00000
110 0.5509 0.00000
111 0.5614 0.00000
112 0.6386 0.00000
113 0.6737 0.00000
114 0.6957 0.00000
115 0.7284 0.00000
116 0.7734 0.00000
117 0.7903 0.00000
118 0.8071 0.00000
119 0.8188 0.00000
120 0.8380 0.00000
121 0.8740 0.00000
122 0.9001 0.00000
123 0.9404 0.00000
124 0.9802 0.00000
125 1.0075 0.00000
126 1.0384 0.00000
127 1.0522 0.00000
128 1.0870 0.00000
129 1.1056 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 -0.003 -0.010 0.002
13.531 17.992 0.001 0.004 -0.001 -0.004 -0.013 0.003
0.001 0.001 -4.311 0.002 -0.003 8.435 -0.003 0.005
0.003 0.004 0.002 -4.309 0.001 -0.003 8.431 -0.001
-0.001 -0.001 -0.003 0.001 -4.304 0.005 -0.001 8.422
-0.003 -0.004 8.435 -0.003 0.005 -18.638 0.005 -0.010
-0.010 -0.013 -0.003 8.431 -0.001 0.005 -18.631 0.003
0.002 0.003 0.005 -0.001 8.422 -0.010 0.003 -18.614
total augmentation occupancy for first ion, spin component: 1
7.384 -3.149 0.085 0.185 -0.013 0.013 0.029 -0.002
-3.149 1.370 -0.064 -0.149 0.018 -0.007 -0.017 0.001
0.085 -0.064 1.592 -0.004 -0.008 0.138 -0.003 0.006
0.185 -0.149 -0.004 1.599 0.015 -0.003 0.134 -0.000
-0.013 0.018 -0.008 0.015 1.637 0.006 -0.000 0.127
0.013 -0.007 0.138 -0.003 0.006 0.012 -0.001 0.001
0.029 -0.017 -0.003 0.134 -0.000 -0.001 0.011 -0.000
-0.002 0.001 0.006 -0.000 0.127 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4575.95140 4443.82968 5908.70852 528.25768 -581.14563 1167.00644
Hartree 6534.67493 6584.72050 8167.43929 485.94442 -475.85984 1123.98239
E(xc) -722.21498 -722.97686 -722.90584 0.11805 -0.28840 -0.11785
Local -13085.83273-13023.72353-16055.76228 -1014.61081 1029.98239 -2288.53150
n-local -63.31073 -59.85850 -62.35466 -1.65426 -0.17774 -0.01545
augment 10.62746 10.59258 9.61581 -0.08003 1.62613 -0.28861
Kinetic 2731.99419 2735.72019 2725.36612 5.14029 21.17643 -2.86999
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.3477068 -18.9331841 -17.1302947 3.1153575 -4.6866676 -0.8345651
in kB -0.9519972 -3.3704798 -3.0495300 0.5545950 -0.8343192 -0.1485690
external PRESSURE = -2.4573357 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
-----------------------------------------------------------------------------------------------
0.113E+03 -.320E+02 -.105E+03 -.112E+03 0.309E+02 0.102E+03 -.700E+00 0.109E+01 0.328E+01 -.944E-05 -.399E-04 0.117E-03
0.654E+02 0.187E+03 0.252E+02 -.650E+02 -.185E+03 -.248E+02 -.395E+00 -.283E+01 -.420E+00 0.945E-04 -.686E-04 -.463E-04
0.160E+03 0.114E+03 0.277E+02 -.158E+03 -.111E+03 -.276E+02 -.181E+01 -.253E+01 -.192E+00 0.897E-05 -.802E-05 0.637E-05
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0.851E+02 -.214E+02 -.303E+02 -.918E+02 0.237E+02 0.293E+02 0.664E+01 -.247E+01 0.805E+00 -.432E-04 0.337E-04 0.288E-04
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-.440E+02 0.146E+02 0.536E+02 0.446E+02 -.148E+02 -.567E+02 -.531E+00 0.255E+00 0.303E+01 0.125E-04 0.897E-05 -.129E-04
-.709E+02 0.306E+02 -.179E+02 0.732E+02 -.318E+02 0.194E+02 -.233E+01 0.990E+00 -.170E+01 -.137E-04 -.936E-06 -.116E-04
0.345E+02 0.453E+02 0.183E+00 -.370E+02 -.465E+02 0.817E+00 0.256E+01 0.139E+01 -.983E+00 -.126E-05 0.319E-05 -.809E-06
0.438E+01 0.352E+00 0.529E+02 -.498E+01 0.162E+01 -.556E+02 0.531E+00 -.183E+01 0.256E+01 0.876E-05 0.918E-05 0.528E-05
0.328E+02 -.245E+01 -.292E+02 -.349E+02 0.419E+01 0.295E+02 0.222E+01 -.193E+01 -.411E+00 0.772E-05 -.343E-05 -.255E-05
0.165E+02 0.583E+02 -.245E+02 -.176E+02 -.612E+02 0.248E+02 0.118E+01 0.283E+01 -.387E+00 0.104E-04 0.150E-04 -.326E-04
-.259E+02 -.546E+02 -.579E+02 0.267E+02 0.608E+02 0.596E+02 -.926E+00 -.662E+01 -.184E+01 0.221E-04 0.105E-03 0.154E-04
-.778E+02 0.558E+02 -.467E+02 0.833E+02 -.595E+02 0.482E+02 -.569E+01 0.382E+01 -.168E+01 0.919E-04 -.435E-04 -.671E-05
-.706E+02 0.119E+02 0.656E+02 0.757E+02 -.104E+02 -.704E+02 -.515E+01 -.151E+01 0.482E+01 -.547E-06 0.559E-04 0.194E-04
-.342E+02 0.851E+02 -.304E+02 0.360E+02 -.906E+02 0.345E+02 -.184E+01 0.560E+01 -.409E+01 -.160E-04 0.568E-04 0.212E-04
-----------------------------------------------------------------------------------------------
0.278E+02 -.497E+02 -.289E+02 0.320E-12 -.568E-13 0.853E-13 -.278E+02 0.497E+02 0.289E+02 0.150E-02 -.251E-02 -.347E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.66084 10.51596 5.06212 -0.048379 -0.012597 0.049893
8.24956 7.89435 4.36909 -0.018743 0.006543 -0.012115
4.34852 9.08907 3.59829 -0.033025 0.011558 -0.031391
19.67950 12.86253 7.12237 0.301850 1.141715 -0.043327
17.00990 11.58447 7.92223 0.077320 0.651662 1.282958
17.66882 15.50891 7.09244 0.148523 -0.055470 0.097367
8.25223 9.76290 4.43793 -0.323786 -0.141696 -0.140963
5.27352 10.68826 3.86695 -0.086292 0.161419 -0.035010
10.87154 10.69759 5.55349 -0.040635 0.096921 0.397573
13.25512 9.36014 5.05886 0.309141 -0.693590 0.094890
11.41014 8.35623 7.41923 -0.146221 -0.344620 0.178523
18.36667 11.58092 6.64753 0.281600 -0.367205 0.387213
19.21928 14.58280 6.42052 -0.064677 0.641908 -0.254386
18.93847 8.46253 6.34251 0.114235 -0.258657 0.344624
16.88408 6.46315 5.27082 0.439217 0.083024 0.562342
16.78491 7.33819 8.21638 -0.209160 0.401048 0.018720
8.65476 10.34651 2.93997 -0.030942 0.004332 0.146358
9.31520 10.29599 5.57769 -0.805537 -0.229701 0.209229
6.00973 11.24861 2.46742 0.082165 -0.152144 0.204065
4.20319 11.88602 4.31614 0.083773 0.025685 -0.133776
17.63045 11.81380 5.18962 0.084621 0.068142 -0.233114
18.95679 10.05717 6.77971 0.118390 -0.575926 -0.433864
18.96545 14.36384 4.77295 0.270475 -0.062536 -0.062133
20.53691 15.64439 6.55298 -0.508091 -0.046416 0.583992
11.82143 9.32117 6.01486 -0.291642 -0.310102 0.278940
10.60148 9.13799 8.73513 -0.258276 0.420117 -0.054020
13.26015 11.04100 4.59898 -1.213562 2.659611 0.784936
17.50630 7.47983 6.61632 -0.142061 -0.085019 -0.386987
17.85056 7.71590 9.50474 0.449431 0.323813 0.385207
17.91626 5.19313 4.69412 -0.116779 0.137472 0.080138
6.34527 9.94637 5.95172 -0.073298 -0.007710 -0.000724
6.94947 11.51981 5.42434 -0.071546 -0.032817 -0.054727
7.92586 10.83006 2.49754 -0.000791 -0.010805 0.016448
8.08903 7.42922 5.35374 0.003725 0.040346 -0.013894
9.20279 7.51460 3.96837 -0.016871 0.040610 0.015983
7.45094 7.55185 3.68979 0.045036 -0.014126 0.033349
3.55492 9.21467 2.85062 -0.096051 -0.035304 -0.074523
3.88241 8.75271 4.53601 -0.042296 -0.030532 0.038672
5.01090 8.28258 3.25491 0.044093 -0.008005 -0.025967
5.44415 11.67572 1.81255 -0.150002 0.129998 -0.197637
3.36414 11.60065 4.69914 -0.193549 -0.018790 0.075122
11.30560 11.12003 4.19913 -1.277647 -0.161873 -0.244459
11.06632 11.87217 6.49831 -0.035983 -0.205746 -0.151652
14.42013 9.04101 5.96036 0.033058 0.048805 -0.237284
13.38048 8.33201 3.85125 -0.309599 0.976081 0.838798
10.45756 7.28338 7.00030 0.025780 0.015427 -0.012499
12.62841 7.73753 8.03866 0.031553 0.153984 -0.284746
9.65587 9.49859 8.60873 -0.078692 -0.202848 -0.167970
11.05385 9.76317 9.39860 0.365879 -0.114829 -0.062454
14.18575 11.39692 4.72644 1.194283 0.761908 -0.046189
12.48330 11.85127 5.02294 3.448499 -2.829559 -1.402680
19.44487 12.95099 8.19602 0.107610 0.073953 0.229296
20.82795 12.83342 7.09876 -1.447038 -0.494643 -0.456618
18.00092 12.45554 4.55576 0.098124 0.076967 0.146269
17.34389 12.04607 8.95671 -0.821735 -0.900616 -1.789282
16.66637 10.53019 8.03558 0.166865 0.470557 0.257830
16.15357 12.12857 7.48771 -0.001082 0.185736 0.441408
17.61373 16.52757 6.65373 0.232898 -0.254785 -0.027457
17.69577 15.65856 8.18610 0.063600 -0.087831 -0.020803
16.68746 15.04986 6.86574 0.333883 -0.200589 -0.024667
19.13405 15.08189 4.13319 -0.028159 -0.156242 0.404246
20.52037 16.20579 7.36344 0.055164 -0.349366 -0.609651
19.18962 8.32582 4.88112 0.090491 0.039865 -0.103409
20.08213 7.95193 7.16273 -0.057933 -0.147051 -0.169753
15.64038 5.79954 5.77657 0.089216 0.152960 0.016263
16.64580 7.31296 4.08693 -0.069737 0.140335 -0.143223
15.66754 8.33726 8.40970 0.159080 -0.187150 -0.144341
16.24173 5.95933 8.38042 0.081016 -0.047047 -0.062410
17.99615 8.69943 9.76714 -0.108421 -0.455819 -0.116162
18.68105 7.16632 9.73654 -0.214196 0.090999 -0.126997
18.65123 5.40981 4.02670 0.041606 0.025428 -0.029164
18.18680 4.40755 5.28168 -0.039769 0.030833 0.021775
-----------------------------------------------------------------------------------
total drift: -0.005907 -0.001581 0.020759
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -380.6773946928 eV
energy without entropy= -380.7286874479 energy(sigma->0) = -380.69449228
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.505 0.013 2.192
2 0.671 1.503 0.017 2.191
3 0.672 1.509 0.017 2.198
4 0.668 1.451 0.013 2.132
5 0.667 1.472 0.016 2.155
6 0.669 1.479 0.017 2.165
7 0.671 0.969 0.336 1.976
8 0.674 0.968 0.322 1.963
9 0.685 0.995 0.303 1.983
10 0.679 0.956 0.232 1.868
11 0.676 0.972 0.234 1.882
12 0.666 0.960 0.341 1.968
13 0.668 0.913 0.288 1.869
14 0.671 0.950 0.266 1.886
15 0.678 0.964 0.223 1.864
16 0.678 0.977 0.238 1.893
17 1.244 2.948 0.010 4.202
18 1.242 2.986 0.006 4.233
19 1.242 2.954 0.010 4.206
20 1.246 2.945 0.011 4.201
21 1.242 2.954 0.010 4.206
22 1.237 2.973 0.005 4.215
23 1.239 2.949 0.009 4.197
24 1.248 2.918 0.010 4.176
25 0.971 2.216 0.006 3.192
26 0.966 2.226 0.014 3.206
27 0.980 2.157 0.013 3.151
28 0.974 2.170 0.006 3.150
29 0.960 2.236 0.013 3.209
30 0.963 2.231 0.014 3.208
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.160
33 0.148 0.006 0.000 0.154
34 0.161 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.161 0.002 0.000 0.164
37 0.162 0.002 0.000 0.164
38 0.162 0.002 0.000 0.164
39 0.161 0.002 0.000 0.164
40 0.156 0.006 0.000 0.162
41 0.156 0.006 0.000 0.163
42 0.154 0.001 0.000 0.154
43 0.149 0.001 0.000 0.150
44 0.150 0.001 0.000 0.150
45 0.140 0.000 0.000 0.141
46 0.152 0.001 0.000 0.153
47 0.150 0.001 0.000 0.151
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.167 0.004 0.000 0.172
51 0.124 0.002 0.000 0.126
52 0.160 0.002 0.000 0.163
53 0.148 0.002 0.000 0.150
54 0.150 0.006 0.000 0.156
55 0.147 0.002 0.000 0.149
56 0.158 0.002 0.000 0.160
57 0.161 0.002 0.000 0.163
58 0.160 0.002 0.000 0.162
59 0.162 0.002 0.000 0.164
60 0.160 0.002 0.000 0.162
61 0.152 0.006 0.000 0.158
62 0.151 0.005 0.000 0.156
63 0.153 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.150 0.001 0.000 0.151
66 0.153 0.001 0.000 0.153
67 0.150 0.001 0.000 0.151
68 0.152 0.001 0.000 0.152
69 0.158 0.004 0.000 0.162
70 0.160 0.004 0.000 0.164
71 0.161 0.004 0.000 0.166
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.03 55.51 3.02 91.56
total amount of memory used by VASP MPI-rank0 563037. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8005. 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): 700.541
User time (sec): 631.898
System time (sec): 68.643
Elapsed time (sec): 703.937
Maximum memory used (kb): 1294780.
Average memory used (kb): N/A
Minor page faults: 374061
Major page faults: 0
Voluntary context switches: 12753