iterations/neb0_image09_iter29_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 04:14:19
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 0.341- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.276 0.395 0.292- 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 0.641 0.643 0.472- 52 1.11 53 1.11 13 1.86 12 1.87
5 0.547 0.584 0.489- 57 1.11 56 1.11 55 1.12 12 1.85
6 0.586 0.777 0.472- 60 1.10 58 1.10 59 1.10 13 1.88
7 0.278 0.488 0.299- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.178 0.534 0.260- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.369 0.538 0.374- 42 1.49 43 1.50 18 1.65 25 1.75
10 0.455 0.472 0.367- 44 1.50 45 1.53 27 1.71 25 1.75
11 0.383 0.419 0.501- 46 1.49 47 1.49 26 1.73 25 1.77
12 0.601 0.579 0.430- 22 1.65 21 1.67 5 1.85 4 1.87
13 0.634 0.729 0.426- 24 1.66 23 1.68 4 1.86 6 1.88
14 0.627 0.423 0.420- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.562 0.323 0.350- 65 1.49 66 1.49 30 1.73 28 1.76
16 0.557 0.368 0.546- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.291 0.521 0.201- 33 0.98 7 1.65
18 0.317 0.509 0.370- 9 1.65 7 1.65
19 0.202 0.560 0.166- 40 0.97 8 1.68
20 0.142 0.595 0.287- 41 0.97 8 1.67
21 0.593 0.586 0.321- 54 0.98 12 1.67
22 0.618 0.502 0.448- 14 1.65 12 1.65
23 0.630 0.716 0.316- 61 0.97 13 1.68
24 0.682 0.770 0.442- 62 0.97 13 1.66
25 0.402 0.473 0.415- 10 1.75 9 1.75 11 1.77
26 0.354 0.458 0.586- 48 1.02 49 1.02 11 1.73
27 0.468 0.555 0.362- 50 1.01 51 1.02 10 1.71
28 0.581 0.372 0.439- 14 1.74 15 1.76 16 1.76
29 0.593 0.387 0.632- 70 1.02 69 1.02 16 1.72
30 0.597 0.260 0.313- 71 1.02 72 1.02 15 1.73
31 0.213 0.497 0.399- 1 1.10
32 0.232 0.576 0.365- 1 1.10
33 0.265 0.541 0.170- 17 0.98
34 0.271 0.372 0.358- 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 0.192- 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 0.114 0.582 0.313- 20 0.97
42 0.385 0.557 0.284- 9 1.49
43 0.369 0.596 0.436- 9 1.50
44 0.482 0.426 0.424- 10 1.50
45 0.459 0.447 0.271- 10 1.53
46 0.352 0.370 0.460- 11 1.49
47 0.423 0.386 0.539- 11 1.49
48 0.323 0.475 0.574- 26 1.02
49 0.371 0.489 0.629- 26 1.02
50 0.497 0.566 0.327- 27 1.01
51 0.465 0.579 0.422- 27 1.02
52 0.633 0.642 0.544- 4 1.11
53 0.676 0.625 0.461- 4 1.11
54 0.605 0.627 0.293- 21 0.98
55 0.547 0.580 0.563- 5 1.12
56 0.533 0.538 0.457- 5 1.11
57 0.528 0.629 0.468- 5 1.11
58 0.585 0.828 0.442- 6 1.10
59 0.588 0.783 0.545- 6 1.10
60 0.554 0.754 0.457- 6 1.10
61 0.637 0.754 0.278- 23 0.97
62 0.682 0.804 0.488- 24 0.97
63 0.638 0.419 0.323- 14 1.49
64 0.666 0.403 0.475- 14 1.49
65 0.520 0.291 0.383- 15 1.49
66 0.554 0.366 0.271- 15 1.49
67 0.520 0.418 0.554- 16 1.49
68 0.540 0.299 0.557- 16 1.49
69 0.599 0.436 0.647- 29 1.02
70 0.620 0.358 0.646- 29 1.02
71 0.622 0.271 0.268- 30 1.02
72 0.606 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)
0.224113440 0.525229740 0.340644820
0.276166760 0.395034320 0.292020750
0.145958000 0.453983360 0.241949120
0.641350700 0.643025780 0.472138490
0.546828030 0.583705600 0.488593580
0.586153820 0.777431440 0.471736700
0.277901740 0.488204870 0.298741020
0.177500240 0.533715610 0.259787750
0.368558850 0.537576000 0.374198260
0.455171090 0.472371250 0.366694470
0.383112620 0.418978590 0.500515600
0.601126980 0.579056610 0.430188330
0.634482170 0.728619980 0.426387640
0.627261860 0.423182180 0.420216120
0.561957670 0.322582880 0.350021780
0.557071670 0.368354340 0.545510680
0.290619810 0.521028130 0.200854440
0.317105100 0.509262090 0.370401740
0.201976570 0.559883800 0.165591660
0.142069420 0.594696610 0.286841270
0.593041890 0.586074970 0.320570860
0.618266310 0.501821080 0.447803900
0.629558530 0.716405560 0.316349990
0.681756280 0.770210360 0.442033240
0.402094710 0.472591510 0.414710350
0.354462620 0.458054930 0.586023860
0.468277920 0.555432330 0.361662060
0.581464640 0.371970130 0.438870610
0.592656570 0.387133700 0.631945770
0.596955180 0.259940720 0.312507890
0.212576450 0.496615980 0.399166020
0.232058630 0.576030990 0.364808070
0.265157910 0.541434390 0.170265310
0.270978030 0.371983910 0.357820910
0.307868460 0.375958850 0.265232680
0.249395060 0.377995870 0.247278000
0.119426220 0.460204350 0.191935290
0.130406640 0.436319830 0.304172440
0.168317580 0.414098690 0.218393680
0.183406540 0.582719840 0.122285010
0.113731110 0.582228330 0.312951850
0.384922960 0.556972030 0.284144980
0.368660310 0.596421690 0.436335890
0.482055910 0.425793630 0.423638960
0.459188740 0.447127180 0.270972080
0.351848580 0.369686450 0.460013030
0.423413890 0.385908260 0.538693030
0.322896860 0.474676080 0.574066110
0.370800140 0.488755450 0.629373540
0.496576460 0.565586600 0.327181580
0.464874150 0.578860810 0.421952750
0.632931130 0.642019290 0.543855460
0.675715300 0.624626520 0.460746520
0.605260530 0.626662360 0.293127360
0.547334170 0.579943190 0.563040410
0.532709700 0.538109830 0.457007630
0.528435330 0.629325170 0.468225650
0.585429630 0.827834500 0.442330020
0.588183800 0.783204200 0.544607610
0.553994100 0.753570660 0.456563980
0.637278620 0.753778740 0.278253810
0.681700820 0.804381120 0.487609370
0.638400490 0.418922520 0.323375090
0.666341390 0.403473900 0.475433720
0.520274840 0.290655690 0.382929270
0.553792410 0.365644210 0.270732310
0.520348920 0.417997570 0.554029750
0.539655740 0.299012760 0.556821000
0.598632170 0.435921820 0.647242090
0.619613800 0.358167280 0.645799170
0.621585310 0.271061110 0.268276000
0.606477850 0.222052880 0.353607910
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)
0.22411344 0.52522974 0.34064482
0.27616676 0.39503432 0.29202075
0.14595800 0.45398336 0.24194912
0.64135070 0.64302578 0.47213849
0.54682803 0.58370560 0.48859358
0.58615382 0.77743144 0.47173670
0.27790174 0.48820487 0.29874102
0.17750024 0.53371561 0.25978775
0.36855885 0.53757600 0.37419826
0.45517109 0.47237125 0.36669447
0.38311262 0.41897859 0.50051560
0.60112698 0.57905661 0.43018833
0.63448217 0.72861998 0.42638764
0.62726186 0.42318218 0.42021612
0.56195767 0.32258288 0.35002178
0.55707167 0.36835434 0.54551068
0.29061981 0.52102813 0.20085444
0.31710510 0.50926209 0.37040174
0.20197657 0.55988380 0.16559166
0.14206942 0.59469661 0.28684127
0.59304189 0.58607497 0.32057086
0.61826631 0.50182108 0.44780390
0.62955853 0.71640556 0.31634999
0.68175628 0.77021036 0.44203324
0.40209471 0.47259151 0.41471035
0.35446262 0.45805493 0.58602386
0.46827792 0.55543233 0.36166206
0.58146464 0.37197013 0.43887061
0.59265657 0.38713370 0.63194577
0.59695518 0.25994072 0.31250789
0.21257645 0.49661598 0.39916602
0.23205863 0.57603099 0.36480807
0.26515791 0.54143439 0.17026531
0.27097803 0.37198391 0.35782091
0.30786846 0.37595885 0.26523268
0.24939506 0.37799587 0.24727800
0.11942622 0.46020435 0.19193529
0.13040664 0.43631983 0.30417244
0.16831758 0.41409869 0.21839368
0.18340654 0.58271984 0.12228501
0.11373111 0.58222833 0.31295185
0.38492296 0.55697203 0.28414498
0.36866031 0.59642169 0.43633589
0.48205591 0.42579363 0.42363896
0.45918874 0.44712718 0.27097208
0.35184858 0.36968645 0.46001303
0.42341389 0.38590826 0.53869303
0.32289686 0.47467608 0.57406611
0.37080014 0.48875545 0.62937354
0.49657646 0.56558660 0.32718158
0.46487415 0.57886081 0.42195275
0.63293113 0.64201929 0.54385546
0.67571530 0.62462652 0.46074652
0.60526053 0.62666236 0.29312736
0.54733417 0.57994319 0.56304041
0.53270970 0.53810983 0.45700763
0.52843533 0.62932517 0.46822565
0.58542963 0.82783450 0.44233002
0.58818380 0.78320420 0.54460761
0.55399410 0.75357066 0.45656398
0.63727862 0.75377874 0.27825381
0.68170082 0.80438112 0.48760937
0.63840049 0.41892252 0.32337509
0.66634139 0.40347390 0.47543372
0.52027484 0.29065569 0.38292927
0.55379241 0.36564421 0.27073231
0.52034892 0.41799757 0.55402975
0.53965574 0.29901276 0.55682100
0.59863217 0.43592182 0.64724209
0.61961380 0.35816728 0.64579917
0.62158531 0.27106111 0.26827600
0.60647785 0.22205288 0.35360791
position of ions in cartesian coordinates (Angst):
6.72340320 10.50459480 5.10967230
8.28500280 7.90068640 4.38031125
4.37874000 9.07966720 3.62923680
19.24052100 12.86051560 7.08207735
16.40484090 11.67411200 7.32890370
17.58461460 15.54862880 7.07605050
8.33705220 9.76409740 4.48111530
5.32500720 10.67431220 3.89681625
11.05676550 10.75152000 5.61297390
13.65513270 9.44742500 5.50041705
11.49337860 8.37957180 7.50773400
18.03380940 11.58113220 6.45282495
19.03446510 14.57239960 6.39581460
18.81785580 8.46364360 6.30324180
16.85873010 6.45165760 5.25032670
16.71215010 7.36708680 8.18266020
8.71859430 10.42056260 3.01281660
9.51315300 10.18524180 5.55602610
6.05929710 11.19767600 2.48387490
4.26208260 11.89393220 4.30261905
17.79125670 11.72149940 4.80856290
18.54798930 10.03642160 6.71705850
18.88675590 14.32811120 4.74524985
20.45268840 15.40420720 6.63049860
12.06284130 9.45183020 6.22065525
10.63387860 9.16109860 8.79035790
14.04833760 11.10864660 5.42493090
17.44393920 7.43940260 6.58305915
17.77969710 7.74267400 9.47918655
17.90865540 5.19881440 4.68761835
6.37729350 9.93231960 5.98749030
6.96175890 11.52061980 5.47212105
7.95473730 10.82868780 2.55397965
8.12934090 7.43967820 5.36731365
9.23605380 7.51917700 3.97849020
7.48185180 7.55991740 3.70917000
3.58278660 9.20408700 2.87902935
3.91219920 8.72639660 4.56258660
5.04952740 8.28197380 3.27590520
5.50219620 11.65439680 1.83427515
3.41193330 11.64456660 4.69427775
11.54768880 11.13944060 4.26217470
11.05980930 11.92843380 6.54503835
14.46167730 8.51587260 6.35458440
13.77566220 8.94254360 4.06458120
10.55545740 7.39372900 6.90019545
12.70241670 7.71816520 8.08039545
9.68690580 9.49352160 8.61099165
11.12400420 9.77510900 9.44060310
14.89729380 11.31173200 4.90772370
13.94622450 11.57721620 6.32929125
18.98793390 12.84038580 8.15783190
20.27145900 12.49253040 6.91119780
18.15781590 12.53324720 4.39691040
16.42002510 11.59886380 8.44560615
15.98129100 10.76219660 6.85511445
15.85305990 12.58650340 7.02338475
17.56288890 16.55669000 6.63495030
17.64551400 15.66408400 8.16911415
16.61982300 15.07141320 6.84845970
19.11835860 15.07557480 4.17380715
20.45102460 16.08762240 7.31414055
19.15201470 8.37845040 4.85062635
19.99024170 8.06947800 7.13150580
15.60824520 5.81311380 5.74393905
16.61377230 7.31288420 4.06098465
15.61046760 8.35995140 8.31044625
16.18967220 5.98025520 8.35231500
17.95896510 8.71843640 9.70863135
18.58841400 7.16334560 9.68698755
18.64755930 5.42122220 4.02414000
18.19433550 4.44105760 5.30411865
--------------------------------------------------------------------------------------------------------
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 563062. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8030. 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 2424
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) : 0.1449505E+04 (-0.4424312E+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 = 15515.75187790
-Hartree energ DENC = -21032.95215141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.39329771
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01590231
eigenvalues EBANDS = -1103.55429680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1449.50458190 eV
energy without entropy = 1449.48867959 energy(sigma->0) = 1449.49928113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1219778E+04 (-0.1145443E+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 = 15515.75187790
-Hartree energ DENC = -21032.95215141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.39329771
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.00280231
eigenvalues EBANDS = -2323.31901832
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.72676038 eV
energy without entropy = 229.72395807 energy(sigma->0) = 229.72582627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.5915350E+03 (-0.5868918E+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 = 15515.75187790
-Hartree energ DENC = -21032.95215141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.39329771
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02709699
eigenvalues EBANDS = -2914.87829874
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.80822536 eV
energy without entropy = -361.83532236 energy(sigma->0) = -361.81725770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7061619E+02 (-0.7035591E+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 = 15515.75187790
-Hartree energ DENC = -21032.95215141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.39329771
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01887357
eigenvalues EBANDS = -2985.48626338
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432.42441343 eV
energy without entropy = -432.44328700 energy(sigma->0) = -432.43070462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.1591374E+01 (-0.1588540E+01)
number of electron 183.9999974 magnetization
augmentation part 8.2789684 magnetization
Broyden mixing:
rms(total) = 0.42577E+01 rms(broyden)= 0.42552E+01
rms(prec ) = 0.44171E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15515.75187790
-Hartree energ DENC = -21032.95215141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.39329771
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01917422
eigenvalues EBANDS = -2987.07793840
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.01578780 eV
energy without entropy = -434.03496202 energy(sigma->0) = -434.02217921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4559209E+02 (-0.1484487E+02)
number of electron 183.9999979 magnetization
augmentation part 6.3799014 magnetization
Broyden mixing:
rms(total) = 0.20790E+01 rms(broyden)= 0.20782E+01
rms(prec ) = 0.21168E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1491
1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15515.75187790
-Hartree energ DENC = -21460.71082179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.55302594
PAW double counting = 10124.64709149 -9979.15284139
entropy T*S EENTRO = 0.03675907
eigenvalues EBANDS = -2533.79049233
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.42369551 eV
energy without entropy = -388.46045459 energy(sigma->0) = -388.43594854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3397614E+01 (-0.1259364E+01)
number of electron 183.9999979 magnetization
augmentation part 6.0946288 magnetization
Broyden mixing:
rms(total) = 0.10402E+01 rms(broyden)= 0.10400E+01
rms(prec ) = 0.10656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2871
1.2871 1.2871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15515.75187790
-Hartree energ DENC = -21602.51347046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.60916450
PAW double counting = 15019.36691495 -14874.58610983
entropy T*S EENTRO = 0.03433435
eigenvalues EBANDS = -2395.93049837
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.02608138 eV
energy without entropy = -385.06041573 energy(sigma->0) = -385.03752616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1440168E+01 (-0.2304319E+00)
number of electron 183.9999980 magnetization
augmentation part 6.1852159 magnetization
Broyden mixing:
rms(total) = 0.43245E+00 rms(broyden)= 0.43238E+00
rms(prec ) = 0.45219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4627
2.2481 1.0700 1.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15515.75187790
-Hartree energ DENC = -21677.14347233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.57810945
PAW double counting = 17254.93747841 -17110.37561977
entropy T*S EENTRO = 0.03879778
eigenvalues EBANDS = -2323.61479051
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.58591347 eV
energy without entropy = -383.62471125 energy(sigma->0) = -383.59884607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5610446E+00 (-0.9093143E-01)
number of electron 183.9999980 magnetization
augmentation part 6.1652653 magnetization
Broyden mixing:
rms(total) = 0.10825E+00 rms(broyden)= 0.10812E+00
rms(prec ) = 0.12798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
2.3169 1.0515 1.0515 0.9013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15515.75187790
-Hartree energ DENC = -21759.93906421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.58556520
PAW double counting = 18892.17571594 -18747.90651959
entropy T*S EENTRO = 0.04335455
eigenvalues EBANDS = -2243.97750431
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.02486892 eV
energy without entropy = -383.06822347 energy(sigma->0) = -383.03932044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.7453344E-01 (-0.1308204E-01)
number of electron 183.9999979 magnetization
augmentation part 6.1513612 magnetization
Broyden mixing:
rms(total) = 0.90593E-01 rms(broyden)= 0.90538E-01
rms(prec ) = 0.10741E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2841
2.2952 1.2062 0.9595 0.9798 0.9798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15515.75187790
-Hartree energ DENC = -21781.53742203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.23670541
PAW double counting = 19015.11776332 -18870.83544203
entropy T*S EENTRO = 0.05595236
eigenvalues EBANDS = -2222.98147600
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.95033547 eV
energy without entropy = -383.00628783 energy(sigma->0) = -382.96898626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 363
total energy-change (2. order) : 0.9840633E-02 (-0.2106517E-01)
number of electron 183.9999980 magnetization
augmentation part 6.1464340 magnetization
Broyden mixing:
rms(total) = 0.10166E+00 rms(broyden)= 0.10143E+00
rms(prec ) = 0.11810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2000
2.2182 1.5363 1.0407 1.0407 0.6820 0.6820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15515.75187790
-Hartree energ DENC = -21794.28120366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.43436949
PAW double counting = 19012.23331899 -18867.89881289
entropy T*S EENTRO = 0.04502854
eigenvalues EBANDS = -2210.46677880
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.94049484 eV
energy without entropy = -382.98552338 energy(sigma->0) = -382.95550435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) : 0.3195356E-01 (-0.1482600E-01)
number of electron 183.9999980 magnetization
augmentation part 6.1489329 magnetization
Broyden mixing:
rms(total) = 0.52513E-01 rms(broyden)= 0.52280E-01
rms(prec ) = 0.66766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2128
2.2082 2.2082 1.0952 1.0952 0.6876 0.5975 0.5975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15515.75187790
-Hartree energ DENC = -21804.93657386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.60195956
PAW double counting = 18997.82375843 -18853.45749785
entropy T*S EENTRO = 0.05225501
eigenvalues EBANDS = -2199.98602606
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90854128 eV
energy without entropy = -382.96079629 energy(sigma->0) = -382.92595961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1682478E-01 (-0.2511913E-02)
number of electron 183.9999980 magnetization
augmentation part 6.1454674 magnetization
Broyden mixing:
rms(total) = 0.34462E-01 rms(broyden)= 0.34370E-01
rms(prec ) = 0.46830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
2.6342 2.6342 1.1087 1.1087 0.9586 0.6708 0.6708 0.4215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15515.75187790
-Hartree energ DENC = -21821.92870609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.86998490
PAW double counting = 18986.21272793 -18841.79870495
entropy T*S EENTRO = 0.04979452
eigenvalues EBANDS = -2183.29039631
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89171650 eV
energy without entropy = -382.94151102 energy(sigma->0) = -382.90831467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.7876495E-02 (-0.1421107E-02)
number of electron 183.9999980 magnetization
augmentation part 6.1436040 magnetization
Broyden mixing:
rms(total) = 0.29433E-01 rms(broyden)= 0.29426E-01
rms(prec ) = 0.37232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2359
2.6836 2.6836 1.1144 1.1144 0.9926 0.7360 0.7360 0.5312 0.5312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15515.75187790
-Hartree energ DENC = -21840.07712453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.15325563
PAW double counting = 18977.38145243 -18832.93435054
entropy T*S EENTRO = 0.05011013
eigenvalues EBANDS = -2165.45076662
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88384000 eV
energy without entropy = -382.93395013 energy(sigma->0) = -382.90054338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4172372E-02 (-0.6404665E-03)
number of electron 183.9999980 magnetization
augmentation part 6.1419562 magnetization
Broyden mixing:
rms(total) = 0.15349E-01 rms(broyden)= 0.15322E-01
rms(prec ) = 0.22722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2576
3.1355 2.5442 1.1784 1.1784 0.9538 0.8882 0.8882 0.6580 0.6580 0.4930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15515.75187790
-Hartree energ DENC = -21847.27648045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.23126864
PAW double counting = 18965.79746120 -18821.34805418
entropy T*S EENTRO = 0.05108671
eigenvalues EBANDS = -2158.33687780
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.88801238 eV
energy without entropy = -382.93909909 energy(sigma->0) = -382.90504128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.8887412E-02 (-0.2554515E-03)
number of electron 183.9999980 magnetization
augmentation part 6.1419605 magnetization
Broyden mixing:
rms(total) = 0.98570E-02 rms(broyden)= 0.98390E-02
rms(prec ) = 0.15274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3353
3.7749 2.5065 1.7830 1.1404 1.1404 0.9393 0.7502 0.7502 0.7010 0.7010
0.5020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15515.75187790
-Hartree energ DENC = -21856.99675644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.30879353
PAW double counting = 18947.85330626 -18803.39231918
entropy T*S EENTRO = 0.05073559
eigenvalues EBANDS = -2148.71424306
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.89689979 eV
energy without entropy = -382.94763538 energy(sigma->0) = -382.91381165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.9616434E-02 (-0.3073473E-03)
number of electron 183.9999980 magnetization
augmentation part 6.1415449 magnetization
Broyden mixing:
rms(total) = 0.96315E-02 rms(broyden)= 0.96148E-02
rms(prec ) = 0.12421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4031
4.5107 2.4892 2.2174 1.1103 1.0935 1.0935 0.9125 0.9125 0.6964 0.6964
0.5662 0.5389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15515.75187790
-Hartree energ DENC = -21865.83188042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.37612280
PAW double counting = 18935.26048324 -18790.79592503
entropy T*S EENTRO = 0.05165082
eigenvalues EBANDS = -2139.96055112
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.90651622 eV
energy without entropy = -382.95816704 energy(sigma->0) = -382.92373316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8734475E-02 (-0.2028493E-03)
number of electron 183.9999980 magnetization
augmentation part 6.1411800 magnetization
Broyden mixing:
rms(total) = 0.78508E-02 rms(broyden)= 0.78419E-02
rms(prec ) = 0.93158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4614
5.3724 2.5011 2.5011 1.1126 1.1126 1.1183 1.0923 1.0923 0.6939 0.6939
0.6022 0.6022 0.5027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15515.75187790
-Hartree energ DENC = -21871.01011192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40061137
PAW double counting = 18930.83853871 -18786.37335421
entropy T*S EENTRO = 0.05051879
eigenvalues EBANDS = -2134.81503692
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.91525070 eV
energy without entropy = -382.96576949 energy(sigma->0) = -382.93209029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) :-0.7202736E-02 (-0.7946594E-04)
number of electron 183.9999980 magnetization
augmentation part 6.1412734 magnetization
Broyden mixing:
rms(total) = 0.79867E-02 rms(broyden)= 0.79784E-02
rms(prec ) = 0.90900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4619
5.6711 2.5678 2.5678 1.3395 1.3395 1.0724 1.0724 1.0129 0.7448 0.7448
0.6623 0.6623 0.5049 0.5049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15515.75187790
-Hartree energ DENC = -21873.76821983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40726265
PAW double counting = 18932.73723108 -18788.27225927
entropy T*S EENTRO = 0.05142119
eigenvalues EBANDS = -2132.07147273
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92245343 eV
energy without entropy = -382.97387462 energy(sigma->0) = -382.93959383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.4950199E-02 (-0.2747907E-04)
number of electron 183.9999980 magnetization
augmentation part 6.1411487 magnetization
Broyden mixing:
rms(total) = 0.54889E-02 rms(broyden)= 0.54881E-02
rms(prec ) = 0.62856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5195
6.3144 2.8838 2.4264 1.5279 1.5279 1.1633 1.0084 1.0084 0.9154 0.9154
0.6901 0.6901 0.6793 0.5212 0.5212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15515.75187790
-Hartree energ DENC = -21874.70758281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.40340422
PAW double counting = 18937.50173541 -18793.03655138
entropy T*S EENTRO = 0.05110742
eigenvalues EBANDS = -2131.13310000
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92740363 eV
energy without entropy = -382.97851106 energy(sigma->0) = -382.94443944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.5349990E-02 (-0.5193078E-04)
number of electron 183.9999980 magnetization
augmentation part 6.1413533 magnetization
Broyden mixing:
rms(total) = 0.23895E-02 rms(broyden)= 0.23668E-02
rms(prec ) = 0.28608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5359
6.8313 3.0517 2.4199 1.6977 1.6977 1.0590 1.0590 1.0797 0.8141 0.8141
0.6873 0.6873 0.8783 0.7462 0.5258 0.5258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15515.75187790
-Hartree energ DENC = -21875.45433301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.39207777
PAW double counting = 18941.99872027 -18797.53176136
entropy T*S EENTRO = 0.05053528
eigenvalues EBANDS = -2130.38157607
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93275362 eV
energy without entropy = -382.98328890 energy(sigma->0) = -382.94959872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.2296714E-02 (-0.1110914E-04)
number of electron 183.9999980 magnetization
augmentation part 6.1412022 magnetization
Broyden mixing:
rms(total) = 0.34219E-02 rms(broyden)= 0.34179E-02
rms(prec ) = 0.38215E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5884
7.1385 3.3988 2.2207 2.2207 1.9960 1.2029 0.9861 0.9861 1.0440 1.0440
0.6952 0.6952 0.8658 0.7343 0.7343 0.5203 0.5203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15515.75187790
-Hartree energ DENC = -21875.73217787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38875090
PAW double counting = 18944.16881028 -18799.70172822
entropy T*S EENTRO = 0.05042761
eigenvalues EBANDS = -2130.10271653
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93505034 eV
energy without entropy = -382.98547795 energy(sigma->0) = -382.95185954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.1978483E-02 (-0.1025735E-04)
number of electron 183.9999980 magnetization
augmentation part 6.1411428 magnetization
Broyden mixing:
rms(total) = 0.19723E-02 rms(broyden)= 0.19718E-02
rms(prec ) = 0.22274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6254
7.4988 3.9793 2.3835 2.3835 1.5040 1.5040 1.0242 1.0242 1.0908 1.0641
1.0641 0.6981 0.6981 0.7787 0.7787 0.7385 0.5222 0.5222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15515.75187790
-Hartree energ DENC = -21875.85503111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38333615
PAW double counting = 18945.02962040 -18800.56256609
entropy T*S EENTRO = 0.05055571
eigenvalues EBANDS = -2129.97652737
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93702882 eV
energy without entropy = -382.98758453 energy(sigma->0) = -382.95388072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.9813359E-03 (-0.4205038E-05)
number of electron 183.9999980 magnetization
augmentation part 6.1410118 magnetization
Broyden mixing:
rms(total) = 0.10859E-02 rms(broyden)= 0.10835E-02
rms(prec ) = 0.12313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6436
7.7301 4.1263 2.4547 2.4547 1.7163 1.7163 1.0606 1.0606 1.1027 1.1027
1.0099 0.6962 0.6962 0.8633 0.8633 0.7658 0.7658 0.5218 0.5218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15515.75187790
-Hartree energ DENC = -21876.00036230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38314213
PAW double counting = 18945.64812454 -18801.18153329
entropy T*S EENTRO = 0.05067921
eigenvalues EBANDS = -2129.83164394
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93801016 eV
energy without entropy = -382.98868936 energy(sigma->0) = -382.95490323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.5876789E-03 (-0.1625512E-05)
number of electron 183.9999980 magnetization
augmentation part 6.1410577 magnetization
Broyden mixing:
rms(total) = 0.47179E-03 rms(broyden)= 0.46788E-03
rms(prec ) = 0.59426E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6894
8.0178 4.7668 2.5088 2.5088 1.8673 1.8673 1.0545 1.0545 1.1751 1.1751
1.1816 0.6963 0.6963 0.8733 0.8733 0.8351 0.7966 0.7966 0.5218 0.5218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15515.75187790
-Hartree energ DENC = -21876.06222643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38208838
PAW double counting = 18944.15120350 -18799.68449650
entropy T*S EENTRO = 0.05075280
eigenvalues EBANDS = -2129.76950307
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93859783 eV
energy without entropy = -382.98935063 energy(sigma->0) = -382.95551543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3953100E-03 (-0.1384522E-05)
number of electron 183.9999980 magnetization
augmentation part 6.1410625 magnetization
Broyden mixing:
rms(total) = 0.33028E-03 rms(broyden)= 0.32940E-03
rms(prec ) = 0.39925E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7164
8.2336 5.0285 2.5937 2.5937 2.0127 2.0127 1.0864 1.0864 1.1903 1.1903
1.1588 1.1588 0.9510 0.9510 0.6963 0.6963 0.7821 0.7821 0.7971 0.5218
0.5218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15515.75187790
-Hartree energ DENC = -21876.11229631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38192088
PAW double counting = 18943.83352322 -18799.36695177
entropy T*S EENTRO = 0.05072775
eigenvalues EBANDS = -2129.71950041
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93899314 eV
energy without entropy = -382.98972090 energy(sigma->0) = -382.95590240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.1584077E-03 (-0.5279283E-06)
number of electron 183.9999980 magnetization
augmentation part 6.1410627 magnetization
Broyden mixing:
rms(total) = 0.32282E-03 rms(broyden)= 0.32271E-03
rms(prec ) = 0.37323E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7616
8.5213 5.5274 2.9754 2.5160 2.2183 2.2183 1.3760 1.3760 1.0624 1.0624
1.1072 1.1072 0.6964 0.6964 0.9381 0.9381 0.8008 0.8008 0.8869 0.8869
0.5218 0.5218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15515.75187790
-Hartree energ DENC = -21876.13877421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38204957
PAW double counting = 18943.70971489 -18799.24321045
entropy T*S EENTRO = 0.05074398
eigenvalues EBANDS = -2129.69325883
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93915155 eV
energy without entropy = -382.98989553 energy(sigma->0) = -382.95606621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 201
total energy-change (2. order) :-0.9470267E-04 (-0.3558296E-06)
number of electron 183.9999980 magnetization
augmentation part 6.1410532 magnetization
Broyden mixing:
rms(total) = 0.19410E-03 rms(broyden)= 0.19386E-03
rms(prec ) = 0.22062E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7469
8.5612 5.7160 3.1512 2.4599 2.0274 2.0274 1.5509 1.5509 1.0835 1.0835
1.1044 1.1044 0.6964 0.6964 1.0507 1.0135 1.0135 0.7941 0.7941 0.8284
0.8284 0.5218 0.5218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15515.75187790
-Hartree energ DENC = -21876.15360810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38206194
PAW double counting = 18943.57483786 -18799.10832352
entropy T*S EENTRO = 0.05072853
eigenvalues EBANDS = -2129.67852645
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93924626 eV
energy without entropy = -382.98997479 energy(sigma->0) = -382.95615577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 219
total energy-change (2. order) :-0.3283906E-04 (-0.1548301E-06)
number of electron 183.9999980 magnetization
augmentation part 6.1410502 magnetization
Broyden mixing:
rms(total) = 0.10533E-03 rms(broyden)= 0.10481E-03
rms(prec ) = 0.12690E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8163
8.6568 6.1713 3.7541 2.5181 2.3481 2.1884 2.1884 1.3421 1.3421 1.0756
1.0756 1.0973 1.0973 1.1422 0.6963 0.6963 0.9427 0.9427 0.7938 0.7938
0.8422 0.8422 0.5218 0.5218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15515.75187790
-Hartree energ DENC = -21876.15659211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38205567
PAW double counting = 18943.60231397 -18799.13575600
entropy T*S EENTRO = 0.05071070
eigenvalues EBANDS = -2129.67559481
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93927909 eV
energy without entropy = -382.98998979 energy(sigma->0) = -382.95618266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3775186E-04 (-0.2030365E-06)
number of electron 183.9999980 magnetization
augmentation part 6.1410641 magnetization
Broyden mixing:
rms(total) = 0.10945E-03 rms(broyden)= 0.10938E-03
rms(prec ) = 0.11712E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7949
8.7207 6.4119 3.8528 2.5181 2.5181 2.1634 2.1634 1.3561 1.3561 1.0797
1.0797 1.0933 1.0933 1.0540 0.9743 0.9743 0.6963 0.6963 0.8107 0.8107
0.8017 0.8023 0.8023 0.5218 0.5218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15515.75187790
-Hartree energ DENC = -21876.16450557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38206773
PAW double counting = 18943.66222708 -18799.19564345
entropy T*S EENTRO = 0.05071604
eigenvalues EBANDS = -2129.66776217
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93931685 eV
energy without entropy = -382.99003288 energy(sigma->0) = -382.95622219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.4785326E-05 (-0.5557571E-07)
number of electron 183.9999980 magnetization
augmentation part 6.1410641 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 15515.75187790
-Hartree energ DENC = -21876.16706921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.38211259
PAW double counting = 18943.70941871 -18799.24286190
entropy T*S EENTRO = 0.05071552
eigenvalues EBANDS = -2129.66522083
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.93932163 eV
energy without entropy = -382.99003715 energy(sigma->0) = -382.95622680
--------------------------------------------------------------------------------------------------------
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 -57.5353 2 -57.3939 3 -57.9379 4 -57.6752 5 -57.5981
6 -58.1114 7 -93.0078 8 -93.4809 9 -92.9796 10 -92.7232
11 -92.7859 12 -93.1468 13 -93.6223 14 -93.0958 15 -92.7816
16 -92.7184 17 -79.3347 18 -79.6625 19 -80.3982 20 -80.2076
21 -79.5407 22 -79.7208 23 -80.5383 24 -80.3175 25 -71.8902
26 -72.2199 27 -72.2774 28 -71.8971 29 -72.1120 30 -72.2577
31 -41.6675 32 -41.5698 33 -43.3831 34 -41.1908 35 -41.1454
36 -41.2523 37 -41.7359 38 -41.7713 39 -41.7049 40 -44.7257
41 -44.6602 42 -39.6490 43 -39.7437 44 -39.6977 45 -39.5904
46 -39.7233 47 -39.8138 48 -42.8909 49 -42.9134 50 -42.9985
51 -43.0118 52 -41.8481 53 -41.6876 54 -43.5713 55 -41.3414
56 -41.3992 57 -41.4625 58 -41.9025 59 -41.9147 60 -41.8622
61 -44.8734 62 -44.7925 63 -39.9007 64 -39.7927 65 -39.8188
66 -39.8002 67 -39.6707 68 -39.7533 69 -42.8596 70 -42.8774
71 -42.9718 72 -42.9911
E-fermi : -5.1270 XC(G=0): -1.0189 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1157 2.00000
2 -24.9729 2.00000
3 -24.5767 2.00000
4 -24.4166 2.00000
5 -24.1118 2.00000
6 -24.0459 2.00000
7 -23.5678 2.00000
8 -23.5101 2.00000
9 -20.6745 2.00000
10 -20.4536 2.00000
11 -20.3182 2.00000
12 -20.2709 2.00000
13 -19.4960 2.00000
14 -19.4041 2.00000
15 -17.3638 2.00000
16 -17.1980 2.00000
17 -16.8868 2.00000
18 -16.6691 2.00000
19 -16.3962 2.00000
20 -16.2465 2.00000
21 -13.7062 2.00000
22 -13.5549 2.00000
23 -13.3705 2.00000
24 -13.1665 2.00000
25 -12.7517 2.00000
26 -12.7191 2.00000
27 -12.5794 2.00000
28 -12.4732 2.00000
29 -12.2571 2.00000
30 -12.0580 2.00000
31 -11.7316 2.00000
32 -11.6720 2.00000
33 -11.4722 2.00000
34 -11.3840 2.00000
35 -11.3279 2.00000
36 -11.2887 2.00000
37 -10.5120 2.00000
38 -10.4797 2.00000
39 -10.3435 2.00000
40 -10.1477 2.00000
41 -10.0882 2.00000
42 -9.9429 2.00000
43 -9.8945 2.00000
44 -9.7532 2.00000
45 -9.7298 2.00000
46 -9.6480 2.00000
47 -9.5464 2.00000
48 -9.5200 2.00000
49 -9.4857 2.00000
50 -9.3866 2.00000
51 -9.2742 2.00000
52 -9.1976 2.00000
53 -9.1050 2.00000
54 -9.0455 2.00000
55 -9.0218 2.00000
56 -8.8710 2.00000
57 -8.8249 2.00000
58 -8.6704 2.00000
59 -8.6096 2.00000
60 -8.5855 2.00000
61 -8.4761 2.00000
62 -8.3110 2.00000
63 -8.2040 2.00000
64 -8.1635 2.00000
65 -8.1298 2.00000
66 -8.0163 2.00000
67 -7.9435 2.00000
68 -7.8730 2.00000
69 -7.8157 2.00000
70 -7.7530 2.00000
71 -7.5228 2.00000
72 -7.4193 2.00000
73 -7.4134 2.00000
74 -7.3229 2.00000
75 -7.1663 2.00000
76 -7.0993 2.00000
77 -7.0353 2.00000
78 -6.9892 2.00000
79 -6.8778 2.00000
80 -6.7984 2.00000
81 -6.7860 2.00000
82 -6.6671 2.00000
83 -6.5927 2.00000
84 -6.4968 2.00000
85 -6.0525 2.00000
86 -6.0037 2.00000
87 -5.8921 2.00000
88 -5.7983 2.00002
89 -5.4189 2.05885
90 -5.3420 2.06250
91 -5.2974 2.00420
92 -5.2551 1.87443
93 -0.8465 -0.00000
94 -0.7395 -0.00000
95 -0.4042 -0.00000
96 -0.2640 -0.00000
97 -0.1877 -0.00000
98 -0.1107 -0.00000
99 -0.0210 -0.00000
100 -0.0022 -0.00000
101 0.1599 -0.00000
102 0.2276 0.00000
103 0.2731 0.00000
104 0.3369 0.00000
105 0.3902 0.00000
106 0.4119 0.00000
107 0.5218 0.00000
108 0.5628 0.00000
109 0.5773 0.00000
110 0.6220 0.00000
111 0.6676 0.00000
112 0.6869 0.00000
113 0.6992 0.00000
114 0.7240 0.00000
115 0.7652 0.00000
116 0.7908 0.00000
117 0.8186 0.00000
118 0.8309 0.00000
119 0.8546 0.00000
120 0.8904 0.00000
121 0.9110 0.00000
122 0.9431 0.00000
123 0.9824 0.00000
124 1.0492 0.00000
125 1.0679 0.00000
126 1.0924 0.00000
127 1.1210 0.00000
128 1.1408 0.00000
129 1.1689 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
10.177 13.533 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.533 17.994 0.002 0.004 -0.002 -0.005 -0.013 0.005
0.001 0.002 -4.314 0.001 -0.003 8.441 -0.003 0.005
0.003 0.004 0.001 -4.311 0.001 -0.003 8.436 -0.002
-0.001 -0.002 -0.003 0.001 -4.307 0.005 -0.002 8.429
-0.004 -0.005 8.441 -0.003 0.005 -18.652 0.005 -0.010
-0.010 -0.013 -0.003 8.436 -0.002 0.005 -18.643 0.003
0.004 0.005 0.005 -0.002 8.429 -0.010 0.003 -18.629
total augmentation occupancy for first ion, spin component: 1
7.263 -3.079 0.097 0.200 -0.034 0.015 0.031 -0.006
-3.079 1.333 -0.074 -0.158 0.035 -0.008 -0.017 0.004
0.097 -0.074 1.591 -0.001 -0.005 0.137 -0.003 0.005
0.200 -0.158 -0.001 1.587 0.002 -0.003 0.131 -0.002
-0.034 0.035 -0.005 0.002 1.605 0.005 -0.002 0.124
0.015 -0.008 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -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 4705.21054 4825.20337 5985.32537 703.16421 -487.23020 1149.12305
Hartree 6662.55398 6947.38602 8266.23461 623.63137 -421.19510 1122.62292
E(xc) -723.77747 -724.25476 -723.97067 0.13801 -0.27979 -0.11638
Local -13356.46917-13761.58533-16222.87536 -1324.37309 888.40072 -2278.90856
n-local -65.31263 -61.11473 -64.18888 -0.59518 0.41480 -1.72172
augment 10.86791 10.12507 10.00239 -0.25196 1.36861 0.06240
Kinetic 2747.87755 2740.61929 2722.97586 0.68946 17.87564 11.59501
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2865470 -10.8583315 -13.7339317 2.4028113 -0.6453256 2.6567225
in kB -1.1191292 -1.9329970 -2.4449104 0.4277478 -0.1148807 0.4729490
external PRESSURE = -1.8323455 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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-.375E+02 -.902E+02 -.727E+02 0.378E+02 0.963E+02 0.786E+02 -.233E+00 -.596E+01 -.588E+01 -.181E-06 -.117E-03 -.551E-04
-.490E+02 0.153E+02 0.527E+02 0.497E+02 -.155E+02 -.558E+02 -.703E+00 0.110E+00 0.300E+01 0.183E-04 -.165E-04 -.650E-05
-.741E+02 0.265E+02 -.192E+02 0.766E+02 -.274E+02 0.209E+02 -.244E+01 0.793E+00 -.174E+01 -.655E-05 -.352E-04 0.571E-05
0.351E+02 0.481E+02 0.171E+01 -.377E+02 -.494E+02 -.707E+00 0.264E+01 0.134E+01 -.994E+00 0.389E-05 -.101E-04 0.996E-05
0.416E+01 0.337E+01 0.553E+02 -.471E+01 -.157E+01 -.578E+02 0.541E+00 -.180E+01 0.249E+01 0.186E-04 0.220E-05 0.398E-05
0.294E+02 -.196E+00 -.332E+02 -.318E+02 0.225E+01 0.335E+02 0.232E+01 -.205E+01 -.269E+00 0.501E-04 -.120E-04 0.128E-04
0.154E+02 0.604E+02 -.260E+02 -.165E+02 -.633E+02 0.263E+02 0.112E+01 0.285E+01 -.378E+00 0.464E-04 0.222E-04 -.161E-04
-.304E+02 -.571E+02 -.571E+02 0.316E+02 0.638E+02 0.588E+02 -.119E+01 -.685E+01 -.169E+01 -.244E-04 -.153E-03 -.390E-04
-.783E+02 0.581E+02 -.463E+02 0.840E+02 -.623E+02 0.478E+02 -.567E+01 0.414E+01 -.155E+01 -.121E-03 0.901E-04 -.645E-04
-.719E+02 0.125E+02 0.655E+02 0.770E+02 -.110E+02 -.702E+02 -.514E+01 -.154E+01 0.477E+01 -.805E-04 0.114E-04 0.939E-04
-.365E+02 0.845E+02 -.323E+02 0.385E+02 -.899E+02 0.366E+02 -.194E+01 0.540E+01 -.429E+01 -.410E-04 0.126E-03 -.481E-04
-----------------------------------------------------------------------------------------------
0.366E+02 -.563E+02 -.309E+02 -.334E-12 -.256E-12 -.142E-13 -.366E+02 0.563E+02 0.309E+02 0.160E-02 -.123E-02 -.833E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.72340 10.50459 5.10967 -0.056103 0.002844 -0.017708
8.28500 7.90069 4.38031 -0.009684 -0.019667 -0.005500
4.37874 9.07967 3.62924 -0.000674 0.000950 -0.001640
19.24052 12.86052 7.08208 -0.279430 -0.436284 -0.005030
16.40484 11.67411 7.32890 0.101801 0.049816 0.167982
17.58461 15.54863 7.07605 0.052023 -0.028574 -0.007500
8.33705 9.76410 4.48112 -0.091282 -0.007271 -0.020748
5.32501 10.67431 3.89682 -0.037351 0.006765 -0.019840
11.05677 10.75152 5.61297 0.074031 -0.109441 0.013038
13.65513 9.44743 5.50042 -0.510452 -0.886093 -0.263124
11.49338 8.37957 7.50773 0.076594 0.276965 -0.224919
18.03381 11.58113 6.45282 0.208800 -0.220564 -0.411929
19.03447 14.57240 6.39581 0.138507 -0.233068 0.060709
18.81786 8.46364 6.30324 -0.000233 0.266449 0.112182
16.85873 6.45166 5.25033 0.065012 0.021725 0.058741
16.71215 7.36709 8.18266 0.076809 0.002579 0.084741
8.71859 10.42056 3.01282 -0.009998 -0.012687 -0.010056
9.51315 10.18524 5.55603 -0.122671 0.070529 0.075947
6.05930 11.19768 2.48387 0.001104 -0.001737 0.014588
4.26208 11.89393 4.30262 0.004075 0.004145 -0.002720
17.79126 11.72150 4.80856 -0.065336 0.041134 0.155255
18.54799 10.03642 6.71706 0.145171 0.061908 0.074233
18.88676 14.32811 4.74525 0.027187 0.071500 0.039463
20.45269 15.40421 6.63050 0.043492 0.206619 -0.121592
12.06284 9.45183 6.22066 0.053580 -0.038770 -0.020420
10.63388 9.16110 8.79036 0.055496 -0.071155 -0.130162
14.04834 11.10865 5.42493 -0.237323 -0.136638 0.091397
17.44394 7.43940 6.58306 0.048798 0.015581 -0.081838
17.77970 7.74267 9.47919 -0.016922 0.023437 -0.004692
17.90866 5.19881 4.68762 -0.000483 0.014109 -0.002022
6.37729 9.93232 5.98749 -0.004198 -0.001006 -0.001218
6.96176 11.52062 5.47212 0.007055 -0.007219 -0.009107
7.95474 10.82869 2.55398 -0.005075 0.005016 -0.014566
8.12934 7.43968 5.36731 -0.003912 0.005558 -0.000424
9.23605 7.51918 3.97849 0.000891 0.004565 0.001393
7.48185 7.55992 3.70917 -0.000866 -0.010669 -0.001278
3.58279 9.20409 2.87903 0.000954 0.000442 -0.003357
3.91220 8.72640 4.56259 0.000242 0.003974 -0.002818
5.04953 8.28197 3.27591 -0.002534 -0.000449 -0.001749
5.50220 11.65440 1.83428 -0.010073 0.006658 -0.003977
3.41193 11.64457 4.69428 -0.016734 -0.010945 0.009766
11.54769 11.13944 4.26217 -0.151461 0.004976 0.017747
11.05981 11.92843 6.54504 0.004065 -0.090248 -0.083683
14.46168 8.51587 6.35458 0.086668 0.107878 -0.076382
13.77566 8.94254 4.06458 -0.154222 0.128645 0.431122
10.55546 7.39373 6.90020 -0.033486 -0.045716 0.096947
12.70242 7.71817 8.08040 -0.057954 0.011588 -0.012819
9.68691 9.49352 8.61099 0.081635 0.012691 0.061237
11.12400 9.77511 9.44060 -0.079042 -0.050229 -0.075153
14.89729 11.31173 4.90772 0.210144 0.577201 0.068884
13.94622 11.57722 6.32929 0.446213 0.193739 -0.372520
18.98793 12.84039 8.15783 0.438832 0.178355 0.071543
20.27146 12.49253 6.91120 -0.139871 0.235697 0.169421
18.15782 12.53325 4.39691 -0.056091 -0.046706 0.163991
16.42003 11.59886 8.44561 0.042872 -0.097250 -0.719224
15.98129 10.76220 6.85511 -0.466004 0.407692 0.626730
15.85306 12.58650 7.02338 -0.007891 -0.387538 0.134318
17.56289 16.55669 6.63495 -0.005938 0.027935 -0.014603
17.64551 15.66408 8.16911 0.017470 -0.008884 0.014363
16.61982 15.07141 6.84846 0.029056 -0.034151 -0.018323
19.11836 15.07557 4.17381 0.002825 0.057900 -0.093594
20.45102 16.08762 7.31414 0.053555 0.140959 0.070727
19.15201 8.37845 4.85063 0.010748 -0.066863 -0.029558
19.99024 8.06948 7.13151 0.041034 -0.110592 -0.015609
15.60825 5.81311 5.74394 -0.031328 -0.021420 0.008024
16.61377 7.31288 4.06098 -0.005920 0.009870 -0.017085
15.61047 8.35995 8.31045 -0.012920 0.011284 0.016070
16.18967 5.98026 8.35231 0.009931 -0.008833 0.003071
17.95897 8.71844 9.70863 0.014873 -0.090177 -0.002013
18.58841 7.16335 9.68699 0.033108 0.019265 0.008745
18.64756 5.42122 4.02414 -0.014424 -0.002152 0.009075
18.19434 4.44106 5.30412 -0.006769 0.004058 -0.010952
-----------------------------------------------------------------------------------
total drift: 0.009562 -0.034089 -0.017108
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -382.9393216315 eV
energy without entropy= -382.9900371466 energy(sigma->0) = -382.95622680
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.493 0.013 2.178
2 0.672 1.505 0.017 2.194
3 0.672 1.504 0.017 2.192
4 0.671 1.497 0.013 2.181
5 0.670 1.498 0.017 2.185
6 0.671 1.504 0.017 2.192
7 0.668 0.964 0.337 1.968
8 0.672 0.959 0.318 1.949
9 0.679 0.961 0.268 1.907
10 0.682 0.988 0.240 1.911
11 0.678 0.974 0.229 1.881
12 0.668 0.963 0.337 1.969
13 0.672 0.963 0.321 1.956
14 0.673 0.963 0.273 1.910
15 0.679 0.980 0.235 1.894
16 0.680 0.981 0.237 1.898
17 1.244 2.950 0.010 4.204
18 1.237 2.975 0.005 4.217
19 1.241 2.953 0.010 4.205
20 1.245 2.944 0.010 4.200
21 1.243 2.945 0.010 4.198
22 1.233 2.978 0.004 4.215
23 1.243 2.952 0.010 4.205
24 1.246 2.947 0.011 4.204
25 0.974 2.188 0.006 3.168
26 0.963 2.230 0.014 3.207
27 0.972 2.236 0.015 3.222
28 0.974 2.193 0.006 3.174
29 0.961 2.241 0.014 3.215
30 0.964 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 0.151 0.001 0.000 0.152
43 0.151 0.001 0.000 0.152
44 0.151 0.001 0.000 0.152
45 0.148 0.001 0.000 0.148
46 0.152 0.001 0.000 0.153
47 0.151 0.001 0.000 0.152
48 0.160 0.004 0.000 0.164
49 0.160 0.004 0.000 0.164
50 0.161 0.004 0.000 0.165
51 0.159 0.004 0.000 0.163
52 0.159 0.002 0.000 0.161
53 0.157 0.002 0.000 0.159
54 0.148 0.006 0.000 0.154
55 0.157 0.002 0.000 0.159
56 0.159 0.002 0.000 0.161
57 0.161 0.002 0.000 0.163
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.164
60 0.161 0.002 0.000 0.163
61 0.155 0.006 0.000 0.161
62 0.156 0.006 0.000 0.162
63 0.152 0.001 0.000 0.153
64 0.153 0.001 0.000 0.153
65 0.152 0.001 0.000 0.153
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.166
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.77 3.03 91.90
total amount of memory used by VASP MPI-rank0 563062. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8030. 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): 662.667
User time (sec): 592.139
System time (sec): 70.528
Elapsed time (sec): 664.197
Maximum memory used (kb): 1291512.
Average memory used (kb): N/A
Minor page faults: 379854
Major page faults: 0
Voluntary context switches: 11373