iterations/neb0_image09_iter21_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 02:35:58
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 0.224 0.525 0.340- 31 1.10 32 1.11 8 1.86 7 1.89
2 0.276 0.395 0.291- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.146 0.454 0.242- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.639 0.642 0.472- 53 1.09 52 1.10 12 1.85 13 1.85
5 0.545 0.585 0.485- 56 1.07 57 1.09 55 1.09 12 1.88
6 0.586 0.778 0.472- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.278 0.488 0.299- 18 1.65 17 1.65 2 1.87 1 1.89
8 0.177 0.534 0.259- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.369 0.538 0.374- 42 1.48 43 1.49 18 1.65 25 1.75
10 0.456 0.473 0.371- 45 1.51 44 1.51 27 1.70 25 1.76
11 0.383 0.420 0.500- 46 1.48 47 1.49 26 1.72 25 1.75
12 0.601 0.578 0.426- 22 1.65 21 1.65 4 1.85 5 1.88
13 0.634 0.728 0.427- 24 1.66 23 1.67 4 1.85 6 1.87
14 0.627 0.424 0.421- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.562 0.323 0.350- 66 1.49 65 1.49 30 1.73 28 1.75
16 0.557 0.368 0.546- 68 1.49 67 1.49 29 1.72 28 1.77
17 0.290 0.521 0.201- 33 0.98 7 1.65
18 0.317 0.509 0.370- 7 1.65 9 1.65
19 0.202 0.560 0.165- 40 0.97 8 1.68
20 0.142 0.595 0.286- 41 0.97 8 1.67
21 0.594 0.586 0.317- 54 0.98 12 1.65
22 0.617 0.501 0.448- 14 1.64 12 1.65
23 0.630 0.716 0.317- 61 0.97 13 1.67
24 0.682 0.769 0.443- 62 0.97 13 1.66
25 0.402 0.474 0.417- 11 1.75 9 1.75 10 1.76
26 0.354 0.458 0.585- 49 1.01 48 1.01 11 1.72
27 0.470 0.555 0.365- 50 1.01 51 1.03 10 1.70
28 0.582 0.372 0.439- 14 1.73 15 1.75 16 1.77
29 0.593 0.387 0.632- 70 1.01 69 1.01 16 1.72
30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.73
31 0.212 0.497 0.399- 1 1.10
32 0.232 0.576 0.364- 1 1.11
33 0.265 0.541 0.170- 17 0.98
34 0.271 0.372 0.357- 2 1.10
35 0.308 0.376 0.265- 2 1.10
36 0.249 0.378 0.247- 2 1.10
37 0.119 0.460 0.191- 3 1.10
38 0.130 0.436 0.304- 3 1.10
39 0.168 0.414 0.218- 3 1.10
40 0.183 0.583 0.122- 19 0.97
41 0.113 0.582 0.312- 20 0.97
42 0.385 0.557 0.284- 9 1.48
43 0.368 0.596 0.436- 9 1.49
44 0.482 0.423 0.426- 10 1.51
45 0.460 0.452 0.274- 10 1.51
46 0.352 0.371 0.459- 11 1.48
47 0.423 0.386 0.538- 11 1.49
48 0.323 0.475 0.573- 26 1.01
49 0.370 0.489 0.628- 26 1.01
50 0.499 0.566 0.333- 27 1.01
51 0.472 0.577 0.427- 27 1.03
52 0.632 0.642 0.545- 4 1.10
53 0.672 0.623 0.460- 4 1.09
54 0.606 0.627 0.293- 21 0.98
55 0.543 0.576 0.557- 5 1.09
56 0.532 0.542 0.454- 5 1.07
57 0.528 0.631 0.466- 5 1.09
58 0.586 0.828 0.443- 6 1.10
59 0.588 0.783 0.545- 6 1.10
60 0.554 0.754 0.457- 6 1.10
61 0.638 0.754 0.279- 23 0.97
62 0.682 0.804 0.488- 24 0.97
63 0.639 0.419 0.324- 14 1.49
64 0.666 0.404 0.476- 14 1.49
65 0.521 0.291 0.383- 15 1.49
66 0.554 0.366 0.271- 15 1.49
67 0.520 0.418 0.553- 16 1.49
68 0.540 0.299 0.557- 16 1.49
69 0.599 0.436 0.647- 29 1.01
70 0.619 0.358 0.646- 29 1.01
71 0.622 0.271 0.269- 30 1.02
72 0.607 0.222 0.354- 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)
0.223873020 0.525265480 0.340230550
0.275863140 0.395104600 0.291467200
0.145646770 0.454026530 0.241511040
0.638773260 0.642018580 0.472464360
0.545333500 0.585438130 0.485032610
0.586412740 0.777529610 0.472229650
0.277841360 0.488354650 0.298526150
0.177218210 0.533727650 0.259296120
0.369003420 0.537911690 0.374047500
0.456216930 0.472715970 0.370659020
0.383191930 0.419622820 0.499842070
0.600571710 0.578319880 0.426374660
0.634164680 0.727675720 0.427190450
0.627260400 0.423684780 0.420821250
0.562285840 0.322695360 0.350499360
0.557334390 0.368395520 0.545927270
0.290369160 0.521273220 0.200565070
0.317498900 0.508755500 0.369507100
0.201691030 0.559772940 0.165056150
0.141809590 0.594812340 0.286259650
0.593762460 0.585549950 0.317455350
0.617115330 0.501358490 0.448422230
0.629738980 0.716318490 0.316989270
0.681643430 0.768914370 0.443083290
0.402361130 0.473569600 0.416651550
0.354400130 0.458335800 0.584710030
0.470337620 0.554697880 0.365185070
0.581788440 0.371886440 0.438987200
0.592702060 0.387288990 0.632325890
0.597266520 0.259917970 0.313065850
0.212278360 0.496652690 0.398724920
0.231740590 0.576104280 0.364419280
0.264882860 0.541477170 0.169879840
0.270697540 0.372085500 0.357288520
0.307574070 0.376035640 0.264705130
0.249085550 0.378010100 0.246767380
0.119124010 0.460238880 0.191463650
0.130114850 0.436316450 0.303714430
0.168045040 0.414210930 0.217921860
0.183164400 0.582716750 0.121788300
0.113447350 0.582440330 0.312357510
0.385319470 0.557271690 0.284412350
0.368232200 0.596225850 0.435618240
0.482159900 0.422725580 0.426013590
0.460181120 0.452010060 0.273912110
0.352052210 0.370876610 0.458969330
0.423137080 0.386085640 0.538130390
0.322852600 0.474590110 0.573430170
0.370491990 0.488566710 0.628470100
0.498889030 0.565932690 0.333166990
0.472374530 0.576637970 0.426828970
0.632275800 0.641866410 0.544742430
0.672282960 0.622655430 0.460163180
0.606287330 0.626777420 0.293433240
0.543343850 0.575548000 0.556553960
0.531556720 0.541817410 0.453555790
0.527803780 0.630858030 0.465677120
0.585651540 0.828004760 0.442837790
0.588426200 0.783183520 0.545173570
0.554294330 0.753554360 0.457095180
0.637637180 0.753751110 0.279100780
0.681913030 0.803761640 0.487858140
0.638657130 0.419057300 0.324100710
0.666373510 0.403767200 0.475737590
0.520532360 0.290661470 0.383358920
0.554086880 0.365528520 0.271165360
0.520279700 0.418015340 0.553192110
0.539902970 0.299095930 0.557256060
0.598885690 0.435782960 0.647479780
0.619463060 0.358296480 0.645809270
0.621905500 0.271074770 0.268810590
0.606797530 0.222094360 0.354340550
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)
0.22387302 0.52526548 0.34023055
0.27586314 0.39510460 0.29146720
0.14564677 0.45402653 0.24151104
0.63877326 0.64201858 0.47246436
0.54533350 0.58543813 0.48503261
0.58641274 0.77752961 0.47222965
0.27784136 0.48835465 0.29852615
0.17721821 0.53372765 0.25929612
0.36900342 0.53791169 0.37404750
0.45621693 0.47271597 0.37065902
0.38319193 0.41962282 0.49984207
0.60057171 0.57831988 0.42637466
0.63416468 0.72767572 0.42719045
0.62726040 0.42368478 0.42082125
0.56228584 0.32269536 0.35049936
0.55733439 0.36839552 0.54592727
0.29036916 0.52127322 0.20056507
0.31749890 0.50875550 0.36950710
0.20169103 0.55977294 0.16505615
0.14180959 0.59481234 0.28625965
0.59376246 0.58554995 0.31745535
0.61711533 0.50135849 0.44842223
0.62973898 0.71631849 0.31698927
0.68164343 0.76891437 0.44308329
0.40236113 0.47356960 0.41665155
0.35440013 0.45833580 0.58471003
0.47033762 0.55469788 0.36518507
0.58178844 0.37188644 0.43898720
0.59270206 0.38728899 0.63232589
0.59726652 0.25991797 0.31306585
0.21227836 0.49665269 0.39872492
0.23174059 0.57610428 0.36441928
0.26488286 0.54147717 0.16987984
0.27069754 0.37208550 0.35728852
0.30757407 0.37603564 0.26470513
0.24908555 0.37801010 0.24676738
0.11912401 0.46023888 0.19146365
0.13011485 0.43631645 0.30371443
0.16804504 0.41421093 0.21792186
0.18316440 0.58271675 0.12178830
0.11344735 0.58244033 0.31235751
0.38531947 0.55727169 0.28441235
0.36823220 0.59622585 0.43561824
0.48215990 0.42272558 0.42601359
0.46018112 0.45201006 0.27391211
0.35205221 0.37087661 0.45896933
0.42313708 0.38608564 0.53813039
0.32285260 0.47459011 0.57343017
0.37049199 0.48856671 0.62847010
0.49888903 0.56593269 0.33316699
0.47237453 0.57663797 0.42682897
0.63227580 0.64186641 0.54474243
0.67228296 0.62265543 0.46016318
0.60628733 0.62677742 0.29343324
0.54334385 0.57554800 0.55655396
0.53155672 0.54181741 0.45355579
0.52780378 0.63085803 0.46567712
0.58565154 0.82800476 0.44283779
0.58842620 0.78318352 0.54517357
0.55429433 0.75355436 0.45709518
0.63763718 0.75375111 0.27910078
0.68191303 0.80376164 0.48785814
0.63865713 0.41905730 0.32410071
0.66637351 0.40376720 0.47573759
0.52053236 0.29066147 0.38335892
0.55408688 0.36552852 0.27116536
0.52027970 0.41801534 0.55319211
0.53990297 0.29909593 0.55725606
0.59888569 0.43578296 0.64747978
0.61946306 0.35829648 0.64580927
0.62190550 0.27107477 0.26881059
0.60679753 0.22209436 0.35434055
position of ions in cartesian coordinates (Angst):
6.71619060 10.50530960 5.10345825
8.27589420 7.90209200 4.37200800
4.36940310 9.08053060 3.62266560
19.16319780 12.84037160 7.08696540
16.36000500 11.70876260 7.27548915
17.59238220 15.55059220 7.08344475
8.33524080 9.76709300 4.47789225
5.31654630 10.67455300 3.88944180
11.07010260 10.75823380 5.61071250
13.68650790 9.45431940 5.55988530
11.49575790 8.39245640 7.49763105
18.01715130 11.56639760 6.39561990
19.02494040 14.55351440 6.40785675
18.81781200 8.47369560 6.31231875
16.86857520 6.45390720 5.25749040
16.72003170 7.36791040 8.18890905
8.71107480 10.42546440 3.00847605
9.52496700 10.17511000 5.54260650
6.05073090 11.19545880 2.47584225
4.25428770 11.89624680 4.29389475
17.81287380 11.71099900 4.76183025
18.51345990 10.02716980 6.72633345
18.89216940 14.32636980 4.75483905
20.44930290 15.37828740 6.64624935
12.07083390 9.47139200 6.24977325
10.63200390 9.16671600 8.77065045
14.11012860 11.09395760 5.47777605
17.45365320 7.43772880 6.58480800
17.78106180 7.74577980 9.48488835
17.91799560 5.19835940 4.69598775
6.36835080 9.93305380 5.98087380
6.95221770 11.52208560 5.46628920
7.94648580 10.82954340 2.54819760
8.12092620 7.44171000 5.35932780
9.22722210 7.52071280 3.97057695
7.47256650 7.56020200 3.70151070
3.57372030 9.20477760 2.87195475
3.90344550 8.72632900 4.55571645
5.04135120 8.28421860 3.26882790
5.49493200 11.65433500 1.82682450
3.40342050 11.64880660 4.68536265
11.55958410 11.14543380 4.26618525
11.04696600 11.92451700 6.53427360
14.46479700 8.45451160 6.39020385
13.80543360 9.04020120 4.10868165
10.56156630 7.41753220 6.88453995
12.69411240 7.72171280 8.07195585
9.68557800 9.49180220 8.60145255
11.11475970 9.77133420 9.42705150
14.96667090 11.31865380 4.99750485
14.17123590 11.53275940 6.40243455
18.96827400 12.83732820 8.17113645
20.16848880 12.45310860 6.90244770
18.18861990 12.53554840 4.40149860
16.30031550 11.51096000 8.34830940
15.94670160 10.83634820 6.80333685
15.83411340 12.61716060 6.98515680
17.56954620 16.56009520 6.64256685
17.65278600 15.66367040 8.17760355
16.62882990 15.07108720 6.85642770
19.12911540 15.07502220 4.18651170
20.45739090 16.07523280 7.31787210
19.15971390 8.38114600 4.86151065
19.99120530 8.07534400 7.13606385
15.61597080 5.81322940 5.75038380
16.62260640 7.31057040 4.06748040
15.60839100 8.36030680 8.29788165
16.19708910 5.98191860 8.35884090
17.96657070 8.71565920 9.71219670
18.58389180 7.16592960 9.68713905
18.65716500 5.42149540 4.03215885
18.20392590 4.44188720 5.31510825
--------------------------------------------------------------------------------------------------------
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 563047. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8015. 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 2414
Maximum index for augmentation-charges 1419 (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) : 0.1454704E+04 (-0.4427507E+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 = 15578.38207653
-Hartree energ DENC = -21088.37833143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.85017974
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00031357
eigenvalues EBANDS = -1106.00060900
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1454.70358159 eV
energy without entropy = 1454.70326803 energy(sigma->0) = 1454.70347707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1223097E+04 (-0.1148763E+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 = 15578.38207653
-Hartree energ DENC = -21088.37833143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.85017974
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02787883
eigenvalues EBANDS = -2329.12514466
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.60661121 eV
energy without entropy = 231.57873237 energy(sigma->0) = 231.59731826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5937367E+03 (-0.5895475E+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 = 15578.38207653
-Hartree energ DENC = -21088.37833143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.85017974
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02779074
eigenvalues EBANDS = -2922.86173475
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.13006698 eV
energy without entropy = -362.15785772 energy(sigma->0) = -362.13933056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7064971E+02 (-0.7036697E+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 = 15578.38207653
-Hartree energ DENC = -21088.37833143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.85017974
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02452041
eigenvalues EBANDS = -2993.50817648
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.77977905 eV
energy without entropy = -432.80429945 energy(sigma->0) = -432.78795252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1581284E+01 (-0.1578377E+01)
number of electron 183.9999923 magnetization
augmentation part 8.2942749 magnetization
Broyden mixing:
rms(total) = 0.42798E+01 rms(broyden)= 0.42774E+01
rms(prec ) = 0.44395E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.38207653
-Hartree energ DENC = -21088.37833143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.85017974
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02461090
eigenvalues EBANDS = -2995.08955060
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.36106267 eV
energy without entropy = -434.38567357 energy(sigma->0) = -434.36926630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598778E+02 (-0.1488429E+02)
number of electron 183.9999939 magnetization
augmentation part 6.3941989 magnetization
Broyden mixing:
rms(total) = 0.20911E+01 rms(broyden)= 0.20903E+01
rms(prec ) = 0.21291E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1529
1.1529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.38207653
-Hartree energ DENC = -21516.96035069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 450.08731256
PAW double counting = 10162.36849411 -10016.89891215
entropy T*S EENTRO = 0.03118515
eigenvalues EBANDS = -2540.62479228
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.37328118 eV
energy without entropy = -388.40446633 energy(sigma->0) = -388.38367623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3462736E+01 (-0.1285985E+01)
number of electron 183.9999941 magnetization
augmentation part 6.1047783 magnetization
Broyden mixing:
rms(total) = 0.10429E+01 rms(broyden)= 0.10427E+01
rms(prec ) = 0.10679E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
1.2897 1.2897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.38207653
-Hartree energ DENC = -21660.18813292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 458.24362870
PAW double counting = 15128.46396592 -14983.72693954
entropy T*S EENTRO = 0.01856232
eigenvalues EBANDS = -2401.34541218
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.91054557 eV
energy without entropy = -384.92910789 energy(sigma->0) = -384.91673301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1459085E+01 (-0.1863140E+00)
number of electron 183.9999941 magnetization
augmentation part 6.1984235 magnetization
Broyden mixing:
rms(total) = 0.42699E+00 rms(broyden)= 0.42694E+00
rms(prec ) = 0.44639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4804
2.2837 1.0788 1.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.38207653
-Hartree energ DENC = -21734.86214370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 462.21425769
PAW double counting = 17387.98738119 -17243.46967265
entropy T*S EENTRO = 0.03684399
eigenvalues EBANDS = -2328.98190950
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.45146086 eV
energy without entropy = -383.48830486 energy(sigma->0) = -383.46374219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5456247E+00 (-0.1168412E+00)
number of electron 183.9999941 magnetization
augmentation part 6.1724935 magnetization
Broyden mixing:
rms(total) = 0.98582E-01 rms(broyden)= 0.98471E-01
rms(prec ) = 0.11913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3395
2.3232 1.0306 1.0306 0.9738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.38207653
-Hartree energ DENC = -21820.31533940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.36836748
PAW double counting = 19077.45451643 -18933.24714463
entropy T*S EENTRO = 0.01726394
eigenvalues EBANDS = -2246.80728207
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90583612 eV
energy without entropy = -382.92310006 energy(sigma->0) = -382.91159077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.5979756E-01 (-0.1160067E-01)
number of electron 183.9999941 magnetization
augmentation part 6.1605390 magnetization
Broyden mixing:
rms(total) = 0.78763E-01 rms(broyden)= 0.78737E-01
rms(prec ) = 0.95944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3176
2.2696 1.3054 0.9035 1.0547 1.0547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.38207653
-Hartree energ DENC = -21840.33136069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.90256643
PAW double counting = 19159.19705851 -19014.96430063
entropy T*S EENTRO = 0.02637027
eigenvalues EBANDS = -2227.30015459
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.84603856 eV
energy without entropy = -382.87240883 energy(sigma->0) = -382.85482865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.4244476E-01 (-0.7221779E-02)
number of electron 183.9999941 magnetization
augmentation part 6.1616458 magnetization
Broyden mixing:
rms(total) = 0.48720E-01 rms(broyden)= 0.48700E-01
rms(prec ) = 0.64922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3579
2.0937 2.0937 1.0650 1.0650 0.9151 0.9151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.38207653
-Hartree energ DENC = -21856.74388808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.13554348
PAW double counting = 19148.08292290 -19003.78085001
entropy T*S EENTRO = 0.04036974
eigenvalues EBANDS = -2211.16147397
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80359380 eV
energy without entropy = -382.84396355 energy(sigma->0) = -382.81705038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2267918E-01 (-0.2707786E-02)
number of electron 183.9999941 magnetization
augmentation part 6.1579658 magnetization
Broyden mixing:
rms(total) = 0.45615E-01 rms(broyden)= 0.45571E-01
rms(prec ) = 0.57512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3565
2.3354 2.3354 1.0980 1.0980 0.7868 0.9210 0.9210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.38207653
-Hartree energ DENC = -21876.85909760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.48038138
PAW double counting = 19136.55133550 -18992.20283476
entropy T*S EENTRO = 0.04043251
eigenvalues EBANDS = -2191.41491377
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78091462 eV
energy without entropy = -382.82134713 energy(sigma->0) = -382.79439212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) : 0.4778499E-02 (-0.3177028E-02)
number of electron 183.9999941 magnetization
augmentation part 6.1573153 magnetization
Broyden mixing:
rms(total) = 0.35692E-01 rms(broyden)= 0.35543E-01
rms(prec ) = 0.46488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3574
2.6687 2.6687 1.1383 1.1383 0.9798 0.8719 0.8719 0.5221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.38207653
-Hartree energ DENC = -21888.42213488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.64482334
PAW double counting = 19129.42591694 -18985.05415345
entropy T*S EENTRO = 0.04308301
eigenvalues EBANDS = -2180.03745320
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77613612 eV
energy without entropy = -382.81921913 energy(sigma->0) = -382.79049712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.5477232E-02 (-0.2012038E-02)
number of electron 183.9999941 magnetization
augmentation part 6.1553132 magnetization
Broyden mixing:
rms(total) = 0.21121E-01 rms(broyden)= 0.21025E-01
rms(prec ) = 0.28557E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3413
2.9920 2.5344 1.1687 1.1687 0.9029 0.9029 1.0392 0.9053 0.4578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.38207653
-Hartree energ DENC = -21903.21889757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.86067529
PAW double counting = 19124.42102116 -18980.02554855
entropy T*S EENTRO = 0.04043008
eigenvalues EBANDS = -2165.47212142
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77065889 eV
energy without entropy = -382.81108897 energy(sigma->0) = -382.78413558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.6654584E-02 (-0.6420247E-03)
number of electron 183.9999941 magnetization
augmentation part 6.1535187 magnetization
Broyden mixing:
rms(total) = 0.11366E-01 rms(broyden)= 0.11355E-01
rms(prec ) = 0.17959E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3742
3.5476 2.5049 1.4614 0.8868 0.8868 1.1585 1.1585 0.9435 0.7379 0.4564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.38207653
-Hartree energ DENC = -21911.69850780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.94570350
PAW double counting = 19113.37619827 -18968.97788029
entropy T*S EENTRO = 0.04032035
eigenvalues EBANDS = -2157.08692963
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.77731347 eV
energy without entropy = -382.81763382 energy(sigma->0) = -382.79075359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8624793E-02 (-0.2881613E-03)
number of electron 183.9999941 magnetization
augmentation part 6.1532131 magnetization
Broyden mixing:
rms(total) = 0.77607E-02 rms(broyden)= 0.77575E-02
rms(prec ) = 0.11883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4954
4.3813 2.5571 2.0402 1.3850 0.9042 0.9042 1.0925 1.0925 0.8932 0.7421
0.4566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.38207653
-Hartree energ DENC = -21921.24731058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.01509623
PAW double counting = 19094.59863101 -18950.19197426
entropy T*S EENTRO = 0.04039284
eigenvalues EBANDS = -2147.62455564
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.78593827 eV
energy without entropy = -382.82633111 energy(sigma->0) = -382.79940255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1277000E-01 (-0.3108607E-03)
number of electron 183.9999941 magnetization
augmentation part 6.1531722 magnetization
Broyden mixing:
rms(total) = 0.52279E-02 rms(broyden)= 0.52217E-02
rms(prec ) = 0.71648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5667
5.5547 2.5974 2.3734 0.8952 0.8952 1.2253 1.1118 1.1118 0.8857 0.8857
0.8064 0.4582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.38207653
-Hartree energ DENC = -21929.33794218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.05203998
PAW double counting = 19084.44828901 -18940.03814256
entropy T*S EENTRO = 0.04039138
eigenvalues EBANDS = -2139.58712602
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79870827 eV
energy without entropy = -382.83909965 energy(sigma->0) = -382.81217206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6232978E-02 (-0.1132250E-03)
number of electron 183.9999941 magnetization
augmentation part 6.1535680 magnetization
Broyden mixing:
rms(total) = 0.47161E-02 rms(broyden)= 0.47126E-02
rms(prec ) = 0.57806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5235
5.6315 2.6451 2.5016 1.1545 1.1545 1.0208 1.0418 1.0418 0.8613 0.8613
0.7171 0.7171 0.4572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.38207653
-Hartree energ DENC = -21932.24210099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.06108448
PAW double counting = 19083.81313449 -18939.40170432
entropy T*S EENTRO = 0.04016703
eigenvalues EBANDS = -2136.69930406
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80494125 eV
energy without entropy = -382.84510828 energy(sigma->0) = -382.81833026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4680639E-02 (-0.2090817E-04)
number of electron 183.9999941 magnetization
augmentation part 6.1531039 magnetization
Broyden mixing:
rms(total) = 0.38303E-02 rms(broyden)= 0.38278E-02
rms(prec ) = 0.47125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6204
6.3974 2.9134 2.4605 1.4439 1.4439 1.3747 0.9135 0.9135 0.8463 0.9194
0.9194 0.8410 0.8410 0.4573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.38207653
-Hartree energ DENC = -21932.98554138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.06200805
PAW double counting = 19091.07043762 -18946.66088139
entropy T*S EENTRO = 0.04033506
eigenvalues EBANDS = -2135.95976196
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80962189 eV
energy without entropy = -382.84995694 energy(sigma->0) = -382.82306691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7721528E-02 (-0.6111491E-04)
number of electron 183.9999941 magnetization
augmentation part 6.1530560 magnetization
Broyden mixing:
rms(total) = 0.36743E-02 rms(broyden)= 0.36652E-02
rms(prec ) = 0.42590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6678
6.8731 3.4158 2.3613 2.3613 1.1438 1.1438 1.0698 1.0698 0.8751 0.8751
1.0088 0.8633 0.7495 0.7495 0.4569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.38207653
-Hartree energ DENC = -21934.19479007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.04964892
PAW double counting = 19099.48557451 -18955.07433866
entropy T*S EENTRO = 0.04009056
eigenvalues EBANDS = -2134.74731079
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.81734341 eV
energy without entropy = -382.85743397 energy(sigma->0) = -382.83070693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2952242E-02 (-0.1787764E-04)
number of electron 183.9999941 magnetization
augmentation part 6.1530439 magnetization
Broyden mixing:
rms(total) = 0.21705E-02 rms(broyden)= 0.21678E-02
rms(prec ) = 0.24455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6781
7.1782 3.4954 2.4435 2.4435 1.3260 1.3260 0.9048 0.9048 1.0948 1.0948
0.9132 0.9132 0.8628 0.7462 0.7462 0.4568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.38207653
-Hartree energ DENC = -21934.58878419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.04472222
PAW double counting = 19101.37157367 -18956.95982673
entropy T*S EENTRO = 0.04019256
eigenvalues EBANDS = -2134.35195531
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82029566 eV
energy without entropy = -382.86048822 energy(sigma->0) = -382.83369318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1657454E-02 (-0.1546201E-04)
number of electron 183.9999941 magnetization
augmentation part 6.1529389 magnetization
Broyden mixing:
rms(total) = 0.25475E-02 rms(broyden)= 0.25384E-02
rms(prec ) = 0.28790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6470
7.2477 3.7892 2.4306 2.4306 1.3281 1.3281 0.8988 0.8988 0.9879 0.9879
1.0000 1.0000 0.8590 0.8590 0.7483 0.7483 0.4569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.38207653
-Hartree energ DENC = -21934.76910055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.04192164
PAW double counting = 19099.47141807 -18955.05960431
entropy T*S EENTRO = 0.04023885
eigenvalues EBANDS = -2134.17060894
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82195311 eV
energy without entropy = -382.86219196 energy(sigma->0) = -382.83536606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 282
total energy-change (2. order) :-0.5567310E-03 (-0.2558296E-05)
number of electron 183.9999941 magnetization
augmentation part 6.1529094 magnetization
Broyden mixing:
rms(total) = 0.17489E-02 rms(broyden)= 0.17487E-02
rms(prec ) = 0.19918E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6794
7.7274 4.1198 2.4643 2.4643 1.3237 1.3237 1.2783 1.0667 1.0667 0.9174
0.9174 0.9507 0.9507 0.8408 0.8408 0.7601 0.7601 0.4569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.38207653
-Hartree energ DENC = -21934.81763135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.04131398
PAW double counting = 19099.58137517 -18955.16993872
entropy T*S EENTRO = 0.04023122
eigenvalues EBANDS = -2134.12164227
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82250984 eV
energy without entropy = -382.86274106 energy(sigma->0) = -382.83592025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.6639080E-03 (-0.2596437E-05)
number of electron 183.9999941 magnetization
augmentation part 6.1529164 magnetization
Broyden mixing:
rms(total) = 0.96112E-03 rms(broyden)= 0.96009E-03
rms(prec ) = 0.11250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7256
7.8966 4.6338 2.5272 2.5272 2.0997 1.1823 1.1823 1.1356 1.1356 0.9811
0.9811 0.9234 0.9234 0.9346 0.8852 0.8852 0.7481 0.7481 0.4569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.38207653
-Hartree energ DENC = -21934.91320223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.04043846
PAW double counting = 19099.00545760 -18954.59414337
entropy T*S EENTRO = 0.04022901
eigenvalues EBANDS = -2134.02573535
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82317375 eV
energy without entropy = -382.86340276 energy(sigma->0) = -382.83658342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.5501660E-03 (-0.2143014E-05)
number of electron 183.9999941 magnetization
augmentation part 6.1529023 magnetization
Broyden mixing:
rms(total) = 0.34351E-03 rms(broyden)= 0.33593E-03
rms(prec ) = 0.42425E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7518
8.2896 5.0818 2.6311 2.6311 2.0795 1.3630 1.1776 1.1776 0.9713 0.9713
0.9430 0.9430 1.1139 1.1139 0.4569 0.7425 0.7425 0.8754 0.8754 0.8562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.38207653
-Hartree energ DENC = -21934.95707773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.04013152
PAW double counting = 19098.28821967 -18953.87701764
entropy T*S EENTRO = 0.04015969
eigenvalues EBANDS = -2133.98192155
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82372392 eV
energy without entropy = -382.86388360 energy(sigma->0) = -382.83711048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1970627E-03 (-0.7195434E-06)
number of electron 183.9999941 magnetization
augmentation part 6.1529509 magnetization
Broyden mixing:
rms(total) = 0.29886E-03 rms(broyden)= 0.29826E-03
rms(prec ) = 0.35704E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7494
8.3341 5.2600 2.6240 2.6240 1.8642 1.8642 1.1182 1.1182 0.9316 0.9316
1.0453 1.0453 0.4569 1.1178 1.0846 1.0846 0.9565 0.9565 0.7415 0.7415
0.8358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.38207653
-Hartree energ DENC = -21934.96936341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03941104
PAW double counting = 19098.21812347 -18953.80678883
entropy T*S EENTRO = 0.04016057
eigenvalues EBANDS = -2133.96924594
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82392098 eV
energy without entropy = -382.86408154 energy(sigma->0) = -382.83730783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1054396E-03 (-0.2805819E-06)
number of electron 183.9999941 magnetization
augmentation part 6.1529505 magnetization
Broyden mixing:
rms(total) = 0.25945E-03 rms(broyden)= 0.25938E-03
rms(prec ) = 0.30444E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8104
8.4898 5.8881 3.2734 2.4870 2.1472 2.1472 1.3087 1.3087 0.9603 0.9603
0.9475 0.9475 1.2568 1.0531 1.0531 1.1056 0.4569 0.8525 0.8527 0.8527
0.7402 0.7402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.38207653
-Hartree energ DENC = -21934.98209179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03956013
PAW double counting = 19098.50167911 -18954.09035164
entropy T*S EENTRO = 0.04015304
eigenvalues EBANDS = -2133.95675740
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82402642 eV
energy without entropy = -382.86417946 energy(sigma->0) = -382.83741076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.9241232E-04 (-0.3853027E-06)
number of electron 183.9999941 magnetization
augmentation part 6.1529362 magnetization
Broyden mixing:
rms(total) = 0.12907E-03 rms(broyden)= 0.12847E-03
rms(prec ) = 0.14798E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8150
8.5905 6.0721 3.5933 2.4794 2.4794 1.5526 1.5526 1.5836 1.0301 1.0301
1.1680 1.1680 0.9337 0.9337 1.0093 1.0093 0.4569 1.0150 0.8802 0.8802
0.8465 0.7399 0.7399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.38207653
-Hartree energ DENC = -21934.99845619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03971836
PAW double counting = 19098.38574633 -18953.97444632
entropy T*S EENTRO = 0.04015027
eigenvalues EBANDS = -2133.94061341
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82411883 eV
energy without entropy = -382.86426910 energy(sigma->0) = -382.83750225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2127498E-04 (-0.1317882E-06)
number of electron 183.9999941 magnetization
augmentation part 6.1529362 magnetization
Broyden mixing:
rms(total) = 0.11417E-03 rms(broyden)= 0.11397E-03
rms(prec ) = 0.12836E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8235
8.6434 6.2551 3.7510 2.5523 2.5523 1.7076 1.7076 1.4856 1.4856 0.9773
0.9773 0.9536 0.9536 1.0507 1.0507 1.1079 1.1079 0.4569 0.8801 0.8801
0.9087 0.8385 0.7399 0.7399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.38207653
-Hartree energ DENC = -21935.00506183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03969980
PAW double counting = 19098.22665630 -18953.81533625
entropy T*S EENTRO = 0.04014953
eigenvalues EBANDS = -2133.93402978
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82414011 eV
energy without entropy = -382.86428963 energy(sigma->0) = -382.83752328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1846865E-04 (-0.9700392E-07)
number of electron 183.9999941 magnetization
augmentation part 6.1529510 magnetization
Broyden mixing:
rms(total) = 0.97104E-04 rms(broyden)= 0.97017E-04
rms(prec ) = 0.10533E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8387
8.7589 6.5199 4.1549 2.6474 2.5168 2.1803 1.4569 1.4569 1.5145 1.0389
1.0389 0.9382 0.9382 1.0069 1.0069 1.1217 1.1217 0.4569 1.0507 0.8993
0.8993 0.9119 0.8525 0.7398 0.7398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.38207653
-Hartree energ DENC = -21935.00870285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03961860
PAW double counting = 19098.21427825 -18953.80292882
entropy T*S EENTRO = 0.04014687
eigenvalues EBANDS = -2133.93035274
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82415857 eV
energy without entropy = -382.86430544 energy(sigma->0) = -382.83754086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.8734884E-05 (-0.3823583E-07)
number of electron 183.9999941 magnetization
augmentation part 6.1529510 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15578.38207653
-Hartree energ DENC = -21935.01286680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 468.03966504
PAW double counting = 19098.31065212 -18953.89932348
entropy T*S EENTRO = 0.04014566
eigenvalues EBANDS = -2133.92622197
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82416731 eV
energy without entropy = -382.86431297 energy(sigma->0) = -382.83754920
--------------------------------------------------------------------------------------------------------
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 -57.5058 2 -57.3386 3 -57.9151 4 -57.6842 5 -57.4496
6 -58.0972 7 -92.9594 8 -93.4584 9 -92.9164 10 -92.6501
11 -92.6691 12 -93.2563 13 -93.6419 14 -93.1466 15 -92.7665
16 -92.8382 17 -79.2796 18 -79.5820 19 -80.3690 20 -80.1849
21 -79.7952 22 -79.9052 23 -80.5928 24 -80.3264 25 -71.8466
26 -72.1755 27 -72.1286 28 -71.9346 29 -72.3800 30 -72.1944
31 -41.6283 32 -41.5314 33 -43.3368 34 -41.1368 35 -41.0888
36 -41.1971 37 -41.7137 38 -41.7505 39 -41.6814 40 -44.6992
41 -44.6378 42 -39.6346 43 -39.7029 44 -39.6367 45 -39.4614
46 -39.6669 47 -39.7649 48 -42.9046 49 -42.9318 50 -42.9692
51 -42.8178 52 -41.9040 53 -41.8690 54 -43.8473 55 -41.4744
56 -41.6679 57 -41.6381 58 -41.8825 59 -41.9070 60 -41.8551
61 -44.9191 62 -44.7856 63 -39.9429 64 -39.8763 65 -39.7910
66 -39.8049 67 -39.7272 68 -39.8571 69 -43.1355 70 -43.1574
71 -42.9198 72 -42.9387
E-fermi : -5.0976 XC(G=0): -1.0158 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1564 2.00000
2 -24.9453 2.00000
3 -24.5945 2.00000
4 -24.3893 2.00000
5 -24.3784 2.00000
6 -23.9669 2.00000
7 -23.8305 2.00000
8 -23.4315 2.00000
9 -20.6921 2.00000
10 -20.6099 2.00000
11 -20.3397 2.00000
12 -20.3342 2.00000
13 -19.5613 2.00000
14 -19.4102 2.00000
15 -17.4360 2.00000
16 -17.1658 2.00000
17 -16.9502 2.00000
18 -16.6264 2.00000
19 -16.5410 2.00000
20 -16.1952 2.00000
21 -13.8078 2.00000
22 -13.5199 2.00000
23 -13.4613 2.00000
24 -13.1300 2.00000
25 -12.7965 2.00000
26 -12.7473 2.00000
27 -12.6444 2.00000
28 -12.4458 2.00000
29 -12.3540 2.00000
30 -12.0080 2.00000
31 -11.8120 2.00000
32 -11.5562 2.00000
33 -11.5050 2.00000
34 -11.3390 2.00000
35 -11.3354 2.00000
36 -11.2258 2.00000
37 -10.6311 2.00000
38 -10.4753 2.00000
39 -10.3824 2.00000
40 -10.1560 2.00000
41 -10.1134 2.00000
42 -9.9470 2.00000
43 -9.8600 2.00000
44 -9.7791 2.00000
45 -9.7259 2.00000
46 -9.7010 2.00000
47 -9.6358 2.00000
48 -9.5390 2.00000
49 -9.4645 2.00000
50 -9.4173 2.00000
51 -9.3381 2.00000
52 -9.2892 2.00000
53 -9.1331 2.00000
54 -9.0307 2.00000
55 -8.9944 2.00000
56 -8.9270 2.00000
57 -8.8288 2.00000
58 -8.7298 2.00000
59 -8.6208 2.00000
60 -8.5716 2.00000
61 -8.5048 2.00000
62 -8.3510 2.00000
63 -8.2433 2.00000
64 -8.2141 2.00000
65 -8.1116 2.00000
66 -7.9846 2.00000
67 -7.9547 2.00000
68 -7.8168 2.00000
69 -7.7993 2.00000
70 -7.7255 2.00000
71 -7.5580 2.00000
72 -7.5505 2.00000
73 -7.3979 2.00000
74 -7.3016 2.00000
75 -7.2624 2.00000
76 -7.1282 2.00000
77 -7.0137 2.00000
78 -6.9639 2.00000
79 -6.9453 2.00000
80 -6.8803 2.00000
81 -6.7448 2.00000
82 -6.7001 2.00000
83 -6.6291 2.00000
84 -6.4431 2.00000
85 -6.1020 2.00000
86 -6.0682 2.00000
87 -5.8369 2.00000
88 -5.7701 2.00002
89 -5.5428 2.00721
90 -5.3679 2.06678
91 -5.2763 2.02045
92 -5.2336 1.90553
93 -0.8611 -0.00000
94 -0.7190 -0.00000
95 -0.4338 -0.00000
96 -0.2517 -0.00000
97 -0.1810 -0.00000
98 -0.1304 -0.00000
99 -0.0017 -0.00000
100 0.0296 -0.00000
101 0.1860 -0.00000
102 0.2294 0.00000
103 0.2704 0.00000
104 0.3626 0.00000
105 0.3800 0.00000
106 0.4266 0.00000
107 0.5092 0.00000
108 0.5671 0.00000
109 0.6005 0.00000
110 0.6460 0.00000
111 0.6767 0.00000
112 0.6830 0.00000
113 0.7119 0.00000
114 0.7285 0.00000
115 0.7776 0.00000
116 0.8005 0.00000
117 0.8096 0.00000
118 0.8514 0.00000
119 0.8566 0.00000
120 0.8989 0.00000
121 0.9077 0.00000
122 0.9413 0.00000
123 0.9897 0.00000
124 1.0493 0.00000
125 1.0735 0.00000
126 1.0926 0.00000
127 1.1238 0.00000
128 1.1528 0.00000
129 1.1672 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
10.175 13.530 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.530 17.991 0.002 0.004 -0.002 -0.006 -0.014 0.005
0.001 0.002 -4.312 0.001 -0.003 8.438 -0.003 0.005
0.003 0.004 0.001 -4.310 0.001 -0.003 8.433 -0.001
-0.001 -0.002 -0.003 0.001 -4.306 0.005 -0.001 8.426
-0.004 -0.006 8.438 -0.003 0.005 -18.646 0.005 -0.010
-0.010 -0.014 -0.003 8.433 -0.001 0.005 -18.638 0.003
0.004 0.005 0.005 -0.001 8.426 -0.010 0.003 -18.624
total augmentation occupancy for first ion, spin component: 1
7.244 -3.068 0.099 0.202 -0.037 0.015 0.031 -0.006
-3.068 1.327 -0.075 -0.160 0.036 -0.008 -0.018 0.004
0.099 -0.075 1.590 -0.000 -0.005 0.137 -0.003 0.005
0.202 -0.160 -0.000 1.586 0.001 -0.003 0.131 -0.002
-0.037 0.036 -0.005 0.001 1.601 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.018 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.006 0.004 0.005 -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 4729.60354 4854.07943 5994.68655 731.16383 -491.56685 1164.15002
Hartree 6691.28881 6969.32233 8274.40798 638.81727 -416.30352 1123.79270
E(xc) -724.41137 -724.99926 -724.74003 0.17388 -0.30675 -0.03130
Local -13410.11417-13810.85314-16240.36444 -1365.09304 886.48855 -2292.06741
n-local -67.35103 -61.08788 -63.93193 -0.31072 -0.12973 -1.71619
augment 10.91290 10.02078 10.00800 -0.33475 1.43265 0.00598
Kinetic 2752.94229 2743.62283 2727.02318 -1.32001 21.08687 9.13675
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.3662851 -7.1321619 -10.1479409 3.0964581 0.7012155 3.2705682
in kB -0.7772848 -1.2696654 -1.8065334 0.5512305 0.1248302 0.5822256
external PRESSURE = -1.2844945 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.385E+02 -.910E+02 -.714E+02 0.389E+02 0.971E+02 0.772E+02 -.318E+00 -.604E+01 -.574E+01 -.815E-05 0.576E-06 0.498E-04
-.495E+02 0.156E+02 0.526E+02 0.502E+02 -.158E+02 -.556E+02 -.716E+00 0.141E+00 0.299E+01 0.221E-04 -.222E-04 -.670E-05
-.744E+02 0.263E+02 -.192E+02 0.769E+02 -.272E+02 0.210E+02 -.245E+01 0.820E+00 -.172E+01 0.844E-05 -.284E-04 0.266E-05
0.351E+02 0.483E+02 0.184E+01 -.377E+02 -.496E+02 -.849E+00 0.262E+01 0.134E+01 -.979E+00 0.226E-04 -.218E-04 -.145E-05
0.430E+01 0.367E+01 0.556E+02 -.486E+01 -.184E+01 -.581E+02 0.550E+00 -.179E+01 0.251E+01 0.276E-04 -.264E-04 0.463E-05
0.292E+02 0.284E+00 -.332E+02 -.315E+02 0.168E+01 0.335E+02 0.232E+01 -.201E+01 -.206E+00 0.321E-04 -.128E-04 0.203E-04
0.154E+02 0.605E+02 -.260E+02 -.165E+02 -.634E+02 0.264E+02 0.113E+01 0.286E+01 -.367E+00 0.311E-04 -.697E-05 -.131E-04
-.311E+02 -.575E+02 -.572E+02 0.324E+02 0.646E+02 0.590E+02 -.126E+01 -.697E+01 -.171E+01 0.116E-06 -.586E-04 -.102E-04
-.786E+02 0.586E+02 -.463E+02 0.847E+02 -.630E+02 0.479E+02 -.578E+01 0.426E+01 -.155E+01 -.334E-04 0.256E-04 -.310E-04
-.719E+02 0.126E+02 0.655E+02 0.770E+02 -.110E+02 -.702E+02 -.512E+01 -.154E+01 0.475E+01 -.102E-03 -.131E-05 0.114E-03
-.366E+02 0.844E+02 -.325E+02 0.385E+02 -.898E+02 0.367E+02 -.193E+01 0.537E+01 -.429E+01 -.469E-04 0.145E-03 -.663E-04
-----------------------------------------------------------------------------------------------
0.347E+02 -.518E+02 -.346E+02 -.306E-12 -.142E-13 0.995E-13 -.347E+02 0.518E+02 0.346E+02 0.105E-02 -.170E-02 -.258E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.71619 10.50531 5.10346 -0.021036 0.012299 -0.000194
8.27589 7.90209 4.37201 -0.003554 0.002275 -0.001228
4.36940 9.08053 3.62267 -0.004051 0.004126 -0.009148
19.16320 12.84037 7.08697 0.028159 -0.152124 -0.063064
16.36000 11.70876 7.27549 1.105525 -0.117388 -0.156037
17.59238 15.55059 7.08344 -0.010700 0.013301 0.006269
8.33524 9.76709 4.47789 -0.072354 -0.037624 -0.055765
5.31655 10.67455 3.88944 -0.014521 0.021856 -0.005067
11.07010 10.75823 5.61071 -0.113991 -0.256973 0.043112
13.68651 9.45432 5.55989 -0.644494 -1.194978 -0.363338
11.49576 8.39246 7.49763 0.020594 0.089276 -0.075533
18.01715 11.56640 6.39562 -0.588904 -0.158125 0.755550
19.02494 14.55351 6.40786 0.144468 0.075939 0.043846
18.81781 8.47370 6.31232 0.035948 -0.179503 -0.075462
16.86858 6.45391 5.25749 0.033615 -0.184799 -0.030751
16.72003 7.36791 8.18891 -0.182076 0.024279 -0.252634
8.71107 10.42546 3.00848 0.008652 -0.012915 -0.004784
9.52497 10.17511 5.54261 -0.032505 0.113393 0.052409
6.05073 11.19546 2.47584 0.000261 0.000411 0.015764
4.25429 11.89625 4.29389 0.012302 -0.008204 -0.003957
17.81287 11.71100 4.76183 -0.108039 -0.207845 0.108366
18.51346 10.02717 6.72633 0.094716 0.469377 0.007369
18.89217 14.32637 4.75484 -0.004256 -0.014231 -0.018210
20.44930 15.37829 6.64625 0.050810 0.125343 -0.057740
12.07083 9.47139 6.24977 0.471689 0.116258 -0.379832
10.63200 9.16672 8.77065 0.007942 -0.140708 0.000348
14.11013 11.09396 5.47778 -0.203843 0.693639 0.669323
17.45365 7.43773 6.58481 0.043287 0.071827 0.218899
17.78106 7.74578 9.48489 -0.088746 -0.006387 -0.015418
17.91800 5.19836 4.69599 -0.014865 0.037102 0.001891
6.36835 9.93305 5.98087 0.000754 0.001417 -0.002798
6.95222 11.52209 5.46629 -0.001142 -0.009983 -0.007958
7.94649 10.82954 2.54820 -0.017102 0.006770 -0.013223
8.12093 7.44171 5.35933 -0.002776 -0.002054 0.003277
9.22722 7.52071 3.97058 -0.000558 0.001551 0.002050
7.47257 7.56020 3.70151 0.000500 0.002029 0.000854
3.57372 9.20478 2.87195 0.003341 0.000837 0.001296
3.90345 8.72633 4.55572 -0.002118 0.002354 0.000761
5.04135 8.28422 3.26883 -0.001225 -0.006398 -0.002109
5.49493 11.65434 1.82682 -0.013457 0.008724 -0.006360
3.40342 11.64881 4.68536 -0.010716 -0.014062 0.008764
11.55958 11.14543 4.26619 -0.071051 0.007006 -0.069513
11.04697 11.92452 6.53427 0.005175 0.085250 0.030705
14.46480 8.45451 6.39020 -0.072186 0.317244 -0.183963
13.80543 9.04020 4.10868 -0.169915 -0.149966 0.283038
10.56157 7.41753 6.88454 -0.110784 -0.146888 0.035365
12.69411 7.72171 8.07196 0.000051 -0.028172 0.029984
9.68558 9.49180 8.60145 -0.096947 0.050495 0.013391
11.11476 9.77133 9.42705 0.028545 0.075351 0.075865
14.96667 11.31865 4.99750 0.419650 0.220956 -0.562368
14.17124 11.53276 6.40243 -0.164137 0.063531 -0.267944
18.96827 12.83733 8.17114 0.173848 0.040349 0.036049
20.16849 12.45311 6.90245 0.473886 0.156282 0.089349
18.18862 12.53555 4.40150 0.047141 0.255158 -0.123559
16.30032 11.51096 8.34831 0.306735 0.245347 0.197518
15.94670 10.83635 6.80334 -0.868005 -0.486056 -0.137301
15.83411 12.61716 6.98516 -0.259800 0.142286 0.058138
17.56955 16.56010 6.64257 0.007762 -0.022633 0.001363
17.65279 15.66367 8.17760 0.014052 -0.009172 -0.010185
16.62883 15.07109 6.85643 -0.005539 -0.012398 -0.006460
19.12912 15.07502 4.18651 0.003289 0.034172 -0.058727
20.45739 16.07523 7.31787 0.019818 0.066760 0.025954
19.15971 8.38115 4.86151 0.017061 -0.030131 -0.027577
19.99121 8.07534 7.13606 0.053271 -0.061468 0.023690
15.61597 5.81323 5.75038 0.000835 0.003594 0.007604
16.62261 7.31057 4.06748 -0.005755 0.040638 -0.036866
15.60839 8.36031 8.29788 0.089257 -0.046842 0.065115
16.19709 5.98192 8.35884 0.023995 -0.012677 0.029219
17.96657 8.71566 9.71220 0.033963 0.136156 0.062925
18.58389 7.16593 9.68714 0.241882 -0.137905 0.084011
18.65716 5.42150 4.03216 -0.030129 -0.016151 0.032866
18.20393 4.44189 5.31511 -0.011499 0.029798 -0.037223
-----------------------------------------------------------------------------------
total drift: -0.016270 -0.013512 -0.020419
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.8241673089 eV
energy without entropy= -382.8643129714 energy(sigma->0) = -382.83754920
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.672 1.504 0.017 2.193
4 0.674 1.513 0.014 2.201
5 0.675 1.529 0.018 2.221
6 0.671 1.504 0.017 2.193
7 0.667 0.962 0.336 1.965
8 0.672 0.958 0.317 1.947
9 0.680 0.962 0.266 1.907
10 0.682 0.990 0.242 1.914
11 0.680 0.988 0.239 1.908
12 0.666 0.968 0.342 1.976
13 0.673 0.965 0.322 1.960
14 0.674 0.971 0.279 1.925
15 0.679 0.981 0.237 1.897
16 0.680 0.980 0.236 1.896
17 1.244 2.950 0.010 4.204
18 1.236 2.972 0.005 4.214
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.951 0.011 4.206
22 1.234 2.981 0.004 4.219
23 1.242 2.954 0.010 4.206
24 1.245 2.947 0.011 4.202
25 0.974 2.193 0.006 3.173
26 0.963 2.240 0.014 3.217
27 0.980 2.236 0.016 3.232
28 0.974 2.195 0.006 3.175
29 0.963 2.244 0.014 3.222
30 0.963 2.233 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 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 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.161
42 0.152 0.001 0.000 0.152
43 0.153 0.001 0.000 0.153
44 0.149 0.001 0.000 0.150
45 0.149 0.001 0.000 0.150
46 0.153 0.001 0.000 0.154
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.166
49 0.162 0.004 0.000 0.166
50 0.164 0.004 0.000 0.168
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.160 0.002 0.000 0.163
54 0.150 0.006 0.000 0.156
55 0.162 0.002 0.000 0.165
56 0.168 0.003 0.000 0.170
57 0.165 0.002 0.000 0.167
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.161
62 0.155 0.006 0.000 0.162
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.154
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.152
69 0.162 0.004 0.000 0.166
70 0.163 0.004 0.000 0.167
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.15 55.88 3.06 92.09
total amount of memory used by VASP MPI-rank0 563047. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8015. 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): 698.992
User time (sec): 629.824
System time (sec): 69.168
Elapsed time (sec): 700.988
Maximum memory used (kb): 1294176.
Average memory used (kb): N/A
Minor page faults: 380371
Major page faults: 0
Voluntary context switches: 12632