iterations/neb0_image08_iter61_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
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 2024.09.19 21:50:40
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
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 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
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 F 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
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 = 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
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 = 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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.849 0.308 0.063- 13 2.36 3 2.38 19 2.38 24 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.100 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.383 0.318- 9 2.33 23 2.35 2 2.36 3 2.36
5 0.860 0.542 0.439- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.105 0.538 0.306- 44 1.67 9 2.35 5 2.37 26 2.38
7 0.852 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.101 0.459 0.195- 4 2.33 6 2.35 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.355 0.662 0.516- 76 1.63 43 1.70 80 1.71 74 1.74 78 1.76
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.36 20 2.39
16 0.850 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.39
17 0.102 0.543 0.824- 48 1.62 16 2.38 36 2.38 20 2.40
18 0.851 0.464 0.562- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.101 0.467 0.692- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.38 39 2.38 24 2.38
23 0.349 0.386 0.445- 32 2.35 4 2.35 25 2.36 38 2.36
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.384 0.319- 30 2.34 2 2.35 23 2.36 24 2.36
26 0.358 0.542 0.435- 43 1.62 27 2.38 6 2.38 38 2.39
27 0.611 0.539 0.307- 52 1.68 30 2.36 26 2.38 5 2.38
28 0.352 0.458 0.068- 36 2.34 33 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.459 0.195- 25 2.34 7 2.36 27 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.309 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 33 2.36 13 2.36 34 2.36 40 2.38
36 0.352 0.537 0.954- 47 1.67 28 2.34 37 2.37 17 2.38
37 0.599 0.541 0.822- 56 1.63 36 2.37 40 2.38 16 2.39
38 0.350 0.465 0.562- 23 2.36 40 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.465 0.692- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.37 19 2.37 34 2.39
42 0.588 0.662 0.748- 75 1.60 77 1.60 56 1.66 74 1.70
43 0.363 0.595 0.519- 26 1.62 11 1.70
44 0.112 0.590 0.209- 59 1.01 6 1.67
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.048- 62 1.01 36 1.67
48 0.127 0.603 0.777- 63 0.99 17 1.62
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.00 21 1.69
51 0.871 0.591 0.536- 66 0.98 5 1.64
52 0.616 0.591 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.01 16 1.67
56 0.594 0.596 0.746- 37 1.63 42 1.66
57 0.835 0.177 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.011 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.091 0.624 0.703- 48 0.99
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.00
66 0.941 0.623 0.521- 51 0.98
67 0.514 0.595 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.761 0.595 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.431 0.755 0.662- 79 0.95
74 0.435 0.688 0.653- 42 1.70 11 1.74
75 0.782 0.680 0.716- 42 1.60
76 0.275 0.682 0.384- 11 1.63
77 0.553 0.678 0.889- 42 1.60
78 0.140 0.662 0.574- 11 1.76
79 0.436 0.792 0.659- 73 0.95
80 0.561 0.675 0.464- 11 1.71
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 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 : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.849480250 0.307625530 0.062906130
0.849806880 0.385183940 0.444634200
0.099565900 0.307420060 0.192986410
0.100003560 0.383489990 0.318463070
0.860229270 0.541720550 0.438796650
0.105491630 0.538399820 0.306262820
0.851519000 0.458631020 0.065717170
0.845562850 0.229716530 0.442277860
0.100764040 0.458892080 0.194670300
0.095482890 0.228960220 0.313827620
0.354608030 0.662174450 0.516097450
0.849696290 0.307951030 0.564979320
0.850387630 0.384150940 0.938505420
0.099943900 0.309243100 0.694124210
0.100440300 0.387841310 0.811839390
0.850467240 0.537454060 0.951166960
0.102291720 0.543068230 0.823552490
0.850875270 0.464110720 0.561780990
0.845649510 0.228971140 0.942671040
0.100569960 0.466848060 0.691958140
0.095893150 0.230194600 0.814751360
0.349161250 0.307531690 0.062774780
0.349441220 0.386284940 0.445111350
0.599035130 0.307782540 0.193002310
0.599469560 0.383892180 0.318708210
0.357687230 0.542420670 0.434704410
0.610852560 0.539237680 0.307447190
0.351905230 0.458250190 0.067869520
0.345428200 0.229930280 0.442134160
0.603452180 0.459385510 0.194858060
0.595494290 0.229253690 0.313894350
0.349145870 0.308558890 0.564029080
0.349830630 0.384134950 0.939352760
0.598941220 0.308424610 0.693548830
0.599648790 0.386541920 0.812336580
0.351699420 0.536519260 0.953638850
0.598885800 0.540750980 0.821814230
0.350201600 0.465227380 0.561570370
0.345764880 0.228939150 0.942798090
0.599976820 0.464851420 0.691693160
0.595524990 0.229677060 0.814571320
0.587869800 0.661854100 0.748404270
0.362555950 0.595262930 0.518999370
0.111896630 0.589648160 0.208933030
0.334682260 0.178486220 0.540735640
0.084370610 0.177255340 0.215954180
0.364226980 0.588767060 0.047527770
0.127214000 0.603363070 0.776655950
0.334472690 0.177412650 0.041108090
0.084650040 0.179488020 0.714094000
0.870552960 0.591405320 0.535768160
0.616453690 0.590854770 0.210695940
0.834411950 0.178295190 0.540952130
0.584650380 0.177618200 0.215799530
0.860766970 0.589801430 0.045069170
0.594097550 0.596445930 0.746429750
0.834570860 0.177400180 0.040904380
0.584642170 0.178778580 0.714461530
0.011161270 0.593623540 0.149408580
0.933540850 0.175071930 0.601164590
0.183298410 0.173689330 0.155799870
0.263348190 0.594262560 0.106290370
0.090780730 0.623579800 0.703282170
0.933535160 0.173805300 0.101017030
0.184113120 0.175723790 0.654304730
0.941123170 0.623225130 0.520848560
0.513869360 0.595059550 0.152748380
0.433830490 0.174792320 0.600737110
0.683638870 0.174056460 0.155676080
0.761014630 0.594747430 0.105468160
0.433475680 0.173911280 0.101228110
0.683925840 0.175280400 0.654420070
0.431055990 0.754663350 0.661840500
0.434853470 0.688285470 0.653487540
0.782330990 0.680436630 0.716073240
0.274823820 0.681640060 0.384498960
0.552660500 0.677977900 0.889250430
0.139645230 0.662105840 0.573541810
0.436182330 0.792089470 0.658863290
0.561473030 0.674627230 0.463982230
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
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 42 16 15 1 6
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 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. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 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= -0.134E-26a.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 = 28.09 16.00 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 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 = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
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 41
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 : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84948025 0.30762553 0.06290613
0.84980688 0.38518394 0.44463420
0.09956590 0.30742006 0.19298641
0.10000356 0.38348999 0.31846307
0.86022927 0.54172055 0.43879665
0.10549163 0.53839982 0.30626282
0.85151900 0.45863102 0.06571717
0.84556285 0.22971653 0.44227786
0.10076404 0.45889208 0.19467030
0.09548289 0.22896022 0.31382762
0.35460803 0.66217445 0.51609745
0.84969629 0.30795103 0.56497932
0.85038763 0.38415094 0.93850542
0.09994390 0.30924310 0.69412421
0.10044030 0.38784131 0.81183939
0.85046724 0.53745406 0.95116696
0.10229172 0.54306823 0.82355249
0.85087527 0.46411072 0.56178099
0.84564951 0.22897114 0.94267104
0.10056996 0.46684806 0.69195814
0.09589315 0.23019460 0.81475136
0.34916125 0.30753169 0.06277478
0.34944122 0.38628494 0.44511135
0.59903513 0.30778254 0.19300231
0.59946956 0.38389218 0.31870821
0.35768723 0.54242067 0.43470441
0.61085256 0.53923768 0.30744719
0.35190523 0.45825019 0.06786952
0.34542820 0.22993028 0.44213416
0.60345218 0.45938551 0.19485806
0.59549429 0.22925369 0.31389435
0.34914587 0.30855889 0.56402908
0.34983063 0.38413495 0.93935276
0.59894122 0.30842461 0.69354883
0.59964879 0.38654192 0.81233658
0.35169942 0.53651926 0.95363885
0.59888580 0.54075098 0.82181423
0.35020160 0.46522738 0.56157037
0.34576488 0.22893915 0.94279809
0.59997682 0.46485142 0.69169316
0.59552499 0.22967706 0.81457132
0.58786980 0.66185410 0.74840427
0.36255595 0.59526293 0.51899937
0.11189663 0.58964816 0.20893303
0.33468226 0.17848622 0.54073564
0.08437061 0.17725534 0.21595418
0.36422698 0.58876706 0.04752777
0.12721400 0.60336307 0.77665595
0.33447269 0.17741265 0.04110809
0.08465004 0.17948802 0.71409400
0.87055296 0.59140532 0.53576816
0.61645369 0.59085477 0.21069594
0.83441195 0.17829519 0.54095213
0.58465038 0.17761820 0.21579953
0.86076697 0.58980143 0.04506917
0.59409755 0.59644593 0.74642975
0.83457086 0.17740018 0.04090438
0.58464217 0.17877858 0.71446153
0.01116127 0.59362354 0.14940858
0.93354085 0.17507193 0.60116459
0.18329841 0.17368933 0.15579987
0.26334819 0.59426256 0.10629037
0.09078073 0.62357980 0.70328217
0.93353516 0.17380530 0.10101703
0.18411312 0.17572379 0.65430473
0.94112317 0.62322513 0.52084856
0.51386936 0.59505955 0.15274838
0.43383049 0.17479232 0.60073711
0.68363887 0.17405646 0.15567608
0.76101463 0.59474743 0.10546816
0.43347568 0.17391128 0.10122811
0.68392584 0.17528040 0.65442007
0.43105599 0.75466335 0.66184050
0.43485347 0.68828547 0.65348754
0.78233099 0.68043663 0.71607324
0.27482382 0.68164006 0.38449896
0.55266050 0.67797790 0.88925043
0.13964523 0.66210584 0.57354181
0.43618233 0.79208947 0.65886329
0.56147303 0.67462723 0.46398223
position of ions in cartesian coordinates (Angst):
6.50965210 7.79098570 0.68173009
6.51215510 9.75524550 4.81861643
0.76298345 7.78578192 2.09144390
0.76633728 9.71234418 3.45126709
6.59202292 13.71972299 4.75535338
0.80839291 13.63562152 3.31904981
6.52527525 11.61538094 0.71219406
6.47963268 5.81784678 4.79308016
0.77216491 11.62199260 2.10969266
0.73169493 5.79869232 3.40103151
2.71739679 16.77036256 5.59308225
6.51130764 7.79922938 6.12282779
6.51660545 9.72908354 10.17082725
0.76588010 7.83195260 7.52240454
0.76968406 9.82254659 8.79811455
6.51721551 13.61166901 10.30804365
0.78387168 13.75385461 8.92505246
6.52034228 11.75416092 6.08816665
6.48029676 5.79896889 10.21597115
0.77067766 11.82348734 7.49893027
0.73483880 5.82995448 8.82967232
2.67565757 7.78860909 0.68030661
2.67780301 9.78312965 4.82378743
4.59046610 7.79496216 2.09161621
4.59379519 9.72253013 3.45392374
2.74099301 13.73745437 4.71100471
4.68102425 13.65684133 3.33188513
2.69668497 11.60573596 0.73551963
2.64705084 5.82326026 4.79152285
4.62431440 11.63448930 2.11172746
4.56333229 5.80612480 3.40175468
2.67553972 7.81462416 6.11252979
2.68078710 9.72867857 10.18001009
4.58974646 7.81122336 7.51616899
4.59516864 9.78963797 8.80350272
2.69510783 13.58799408 10.33483216
4.58932177 13.69516747 8.90621448
2.68362988 11.78244167 6.08588411
2.64963085 5.79815870 10.21734803
4.59768237 11.77292003 7.49605862
4.56356755 5.81684716 8.82772118
4.50490506 16.76224931 8.11065166
2.77830250 15.07574802 5.62453111
0.85747507 14.93354723 2.26426157
2.56470363 4.52037770 5.86009272
0.64654042 4.48920419 2.34035160
2.79110777 14.91123231 0.51507080
0.97485360 15.28089378 8.41682246
2.56309767 4.49318826 0.44549906
0.64868172 4.54574949 7.73882234
6.67113439 14.97804942 5.80625885
4.72394627 14.96410608 2.28336668
6.39418221 4.51553964 5.86243888
4.48023433 4.49839406 2.33867561
6.59614337 14.93742898 0.48842631
4.55262894 15.10570891 8.08925327
6.39539996 4.49287244 0.44329140
4.48017141 4.52778207 7.74280536
0.08552993 15.03422850 1.61917963
7.15381689 4.43390671 6.51497696
1.40463405 4.39889071 1.68844370
2.01806351 15.05041245 1.15189638
0.69566181 15.79290673 7.62165173
7.15377328 4.40182779 1.09474782
1.41087725 4.45041585 7.09087048
7.21192096 15.78392429 5.64457127
3.93783229 15.07059718 1.65537391
3.32448643 4.42682525 6.51034425
5.23879302 4.40818872 1.68710215
5.83173121 15.06269236 1.14298587
3.32176748 4.40451186 1.09703535
5.24099210 4.43918647 7.09212045
3.30322516 19.11275493 7.17253758
3.33232563 17.43165547 7.08201438
5.99508061 17.23287418 7.76027188
2.10600242 17.26335249 4.16691520
4.23509268 17.17060389 9.63703812
1.07011536 16.76862493 6.21562172
3.34250881 20.06061634 7.14027278
4.30262398 17.08574415 5.02829606
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2354
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2102187E+04 (-0.1160290E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23801.01724189
-Hartree energ DENC = -37976.51069749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.07030862
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01478092
eigenvalues EBANDS = -532.49248576
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.18650106 eV
energy without entropy = 2102.17172014 energy(sigma->0) = 2102.18157409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2244174E+04 (-0.2154039E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23801.01724189
-Hartree energ DENC = -37976.51069749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.07030862
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01976207
eigenvalues EBANDS = -2776.67177938
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.98781140 eV
energy without entropy = -142.00757347 energy(sigma->0) = -141.99439876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3242239E+03 (-0.3209109E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23801.01724189
-Hartree energ DENC = -37976.51069749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.07030862
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02351118
eigenvalues EBANDS = -3100.85245183
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.21175711 eV
energy without entropy = -466.18824593 energy(sigma->0) = -466.20392005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1281442E+02 (-0.1276197E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23801.01724189
-Hartree energ DENC = -37976.51069749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.07030862
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02626450
eigenvalues EBANDS = -3113.66411772
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.02617631 eV
energy without entropy = -478.99991181 energy(sigma->0) = -479.01742148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4614735E+00 (-0.4612543E+00)
number of electron 326.0000273 magnetization
augmentation part 12.2193786 magnetization
Broyden mixing:
rms(total) = 0.42686E+01 rms(broyden)= 0.42652E+01
rms(prec ) = 0.44552E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23801.01724189
-Hartree energ DENC = -37976.51069749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.07030862
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02635091
eigenvalues EBANDS = -3114.12550486
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.48764986 eV
energy without entropy = -479.46129895 energy(sigma->0) = -479.47886622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3199050E+02 (-0.1432419E+02)
number of electron 326.0000240 magnetization
augmentation part 9.4404678 magnetization
Broyden mixing:
rms(total) = 0.27075E+01 rms(broyden)= 0.27056E+01
rms(prec ) = 0.27668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9056
0.9056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23801.01724189
-Hartree energ DENC = -38383.46871806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.38990522
PAW double counting = 19879.14534164 -19210.19114228
entropy T*S EENTRO = 0.01344669
eigenvalues EBANDS = -2695.28509825
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.49714895 eV
energy without entropy = -447.51059564 energy(sigma->0) = -447.50163118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.9924225E+00 (-0.6266893E+01)
number of electron 326.0000248 magnetization
augmentation part 9.1205938 magnetization
Broyden mixing:
rms(total) = 0.13679E+01 rms(broyden)= 0.13662E+01
rms(prec ) = 0.14374E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9933
1.1958 0.7909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23801.01724189
-Hartree energ DENC = -38436.93117608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.39327395
PAW double counting = 26813.07422794 -26144.14179375
entropy T*S EENTRO = -0.01618592
eigenvalues EBANDS = -2646.76703364
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.48957140 eV
energy without entropy = -448.47338548 energy(sigma->0) = -448.48417609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2504
total energy-change (2. order) : 0.1719671E+01 (-0.8630112E+00)
number of electron 326.0000239 magnetization
augmentation part 9.0212254 magnetization
Broyden mixing:
rms(total) = 0.10010E+01 rms(broyden)= 0.99849E+00
rms(prec ) = 0.10805E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0184
1.2801 1.2801 0.4951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23801.01724189
-Hartree energ DENC = -38444.59918270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.97926746
PAW double counting = 30744.94859905 -30075.63008633
entropy T*S EENTRO = 0.01322289
eigenvalues EBANDS = -2640.38083656
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.76990009 eV
energy without entropy = -446.78312298 energy(sigma->0) = -446.77430772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1971824E+00 (-0.1631678E+01)
number of electron 326.0000253 magnetization
augmentation part 9.4236611 magnetization
Broyden mixing:
rms(total) = 0.55297E+00 rms(broyden)= 0.54880E+00
rms(prec ) = 0.63986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1367
2.2096 0.9613 0.9613 0.4147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23801.01724189
-Hartree energ DENC = -38461.47555545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.28460430
PAW double counting = 32779.39159966 -32109.89056032
entropy T*S EENTRO = -0.01434613
eigenvalues EBANDS = -2624.76757580
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.57271764 eV
energy without entropy = -446.55837151 energy(sigma->0) = -446.56793560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.6224544E+00 (-0.8684340E-01)
number of electron 326.0000238 magnetization
augmentation part 9.1352567 magnetization
Broyden mixing:
rms(total) = 0.50232E+00 rms(broyden)= 0.49880E+00
rms(prec ) = 0.56331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0896
2.2690 1.0449 1.0449 0.7291 0.3601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23801.01724189
-Hartree energ DENC = -38492.05746103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33373162
PAW double counting = 34856.42312864 -34187.15506597
entropy T*S EENTRO = -0.01967806
eigenvalues EBANDS = -2596.37403452
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95026322 eV
energy without entropy = -445.93058516 energy(sigma->0) = -445.94370387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.7513267E-01 (-0.3056339E+00)
number of electron 326.0000251 magnetization
augmentation part 9.3308989 magnetization
Broyden mixing:
rms(total) = 0.41630E+00 rms(broyden)= 0.41233E+00
rms(prec ) = 0.48172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0634
2.3017 1.3411 0.9526 0.9526 0.5157 0.3169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23801.01724189
-Hartree energ DENC = -38497.45697745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66904157
PAW double counting = 34915.52110576 -34246.16888168
entropy T*S EENTRO = -0.01860743
eigenvalues EBANDS = -2591.31992740
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.87513055 eV
energy without entropy = -445.85652311 energy(sigma->0) = -445.86892807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.8067462E-01 (-0.1590469E+00)
number of electron 326.0000241 magnetization
augmentation part 9.1519005 magnetization
Broyden mixing:
rms(total) = 0.24698E+00 rms(broyden)= 0.24375E+00
rms(prec ) = 0.27525E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0888
2.0204 2.0204 0.9055 0.9055 0.9601 0.5069 0.3030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23801.01724189
-Hartree energ DENC = -38496.16461891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.85890274
PAW double counting = 34909.96445135 -34240.59144236
entropy T*S EENTRO = -0.05080175
eigenvalues EBANDS = -2592.71006309
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79445592 eV
energy without entropy = -445.74365418 energy(sigma->0) = -445.77752201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2165674E-01 (-0.8866850E-01)
number of electron 326.0000250 magnetization
augmentation part 9.2998991 magnetization
Broyden mixing:
rms(total) = 0.28331E+00 rms(broyden)= 0.28152E+00
rms(prec ) = 0.32772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1427
2.4226 2.4226 0.9138 0.9138 0.8613 0.8613 0.4557 0.2901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23801.01724189
-Hartree energ DENC = -38495.48734574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75028601
PAW double counting = 34705.76303831 -34036.28681286
entropy T*S EENTRO = -0.05773000
eigenvalues EBANDS = -2593.39666447
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.81611266 eV
energy without entropy = -445.75838266 energy(sigma->0) = -445.79686933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.4602389E-01 (-0.3609381E-01)
number of electron 326.0000244 magnetization
augmentation part 9.2095939 magnetization
Broyden mixing:
rms(total) = 0.61868E-01 rms(broyden)= 0.58070E-01
rms(prec ) = 0.66192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1749
2.6333 2.5191 1.1896 0.8583 0.8583 0.8915 0.8915 0.4446 0.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23801.01724189
-Hartree energ DENC = -38494.86710177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84603057
PAW double counting = 34603.86510952 -33934.36397652
entropy T*S EENTRO = -0.07623057
eigenvalues EBANDS = -2594.07303609
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77008878 eV
energy without entropy = -445.69385821 energy(sigma->0) = -445.74467859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.8123661E-02 (-0.1409296E-02)
number of electron 326.0000244 magnetization
augmentation part 9.2150478 magnetization
Broyden mixing:
rms(total) = 0.62613E-01 rms(broyden)= 0.62455E-01
rms(prec ) = 0.71367E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1424
2.7471 2.4888 1.2340 0.9309 0.9309 0.7940 0.7940 0.7636 0.4521 0.2889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23801.01724189
-Hartree energ DENC = -38494.62423134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87765595
PAW double counting = 34563.37692072 -33893.85014455
entropy T*S EENTRO = -0.07585214
eigenvalues EBANDS = -2594.38167718
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77821244 eV
energy without entropy = -445.70236030 energy(sigma->0) = -445.75292839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1120996E-02 (-0.5409817E-03)
number of electron 326.0000245 magnetization
augmentation part 9.2253499 magnetization
Broyden mixing:
rms(total) = 0.24363E-01 rms(broyden)= 0.24272E-01
rms(prec ) = 0.28218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1355
2.9253 2.3976 1.3897 0.9929 0.9929 0.7471 0.7471 0.8775 0.6846 0.4469
0.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23801.01724189
-Hartree energ DENC = -38495.01839785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90682592
PAW double counting = 34553.40054280 -33883.87524442
entropy T*S EENTRO = -0.07870569
eigenvalues EBANDS = -2594.01122829
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77709144 eV
energy without entropy = -445.69838575 energy(sigma->0) = -445.75085621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1707223E-02 (-0.2112645E-03)
number of electron 326.0000245 magnetization
augmentation part 9.2297378 magnetization
Broyden mixing:
rms(total) = 0.10522E-01 rms(broyden)= 0.10181E-01
rms(prec ) = 0.13230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1780
2.9847 2.2758 2.2758 0.9068 0.9068 0.9207 0.9207 0.8080 0.8080 0.2887
0.4483 0.5924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23801.01724189
-Hartree energ DENC = -38495.31300414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93535328
PAW double counting = 34552.57529489 -33883.05437637
entropy T*S EENTRO = -0.08036709
eigenvalues EBANDS = -2593.74081533
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77879866 eV
energy without entropy = -445.69843157 energy(sigma->0) = -445.75200963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2521981E-02 (-0.3922058E-04)
number of electron 326.0000245 magnetization
augmentation part 9.2304482 magnetization
Broyden mixing:
rms(total) = 0.13093E-01 rms(broyden)= 0.13067E-01
rms(prec ) = 0.15813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2277
3.2277 2.5719 2.2753 0.9764 0.9764 1.0882 1.0882 0.8005 0.8005 0.8233
0.2887 0.4484 0.5948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23801.01724189
-Hartree energ DENC = -38495.26414983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94747891
PAW double counting = 34556.39551525 -33886.88118624
entropy T*S EENTRO = -0.08062519
eigenvalues EBANDS = -2593.79746965
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78132064 eV
energy without entropy = -445.70069546 energy(sigma->0) = -445.75444558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.2434809E-02 (-0.6967628E-04)
number of electron 326.0000245 magnetization
augmentation part 9.2341742 magnetization
Broyden mixing:
rms(total) = 0.21927E-01 rms(broyden)= 0.21909E-01
rms(prec ) = 0.25646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2168
3.3914 2.4134 2.4134 1.1819 1.1819 0.9645 0.9645 0.8035 0.8035 0.8987
0.2887 0.4484 0.6585 0.6229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23801.01724189
-Hartree energ DENC = -38494.76991436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93318950
PAW double counting = 34541.54715148 -33872.03252253
entropy T*S EENTRO = -0.08084520
eigenvalues EBANDS = -2594.27993043
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78375545 eV
energy without entropy = -445.70291025 energy(sigma->0) = -445.75680705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1099400E-02 (-0.8374803E-04)
number of electron 326.0000245 magnetization
augmentation part 9.2243919 magnetization
Broyden mixing:
rms(total) = 0.17228E-01 rms(broyden)= 0.16977E-01
rms(prec ) = 0.19533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2893
3.9086 2.6120 2.1033 2.1033 0.9939 0.9939 1.0386 1.0386 0.7996 0.7996
0.8067 0.8067 0.2887 0.4482 0.5981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23801.01724189
-Hartree energ DENC = -38494.58202067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93819801
PAW double counting = 34547.18978222 -33877.67607290
entropy T*S EENTRO = -0.07903889
eigenvalues EBANDS = -2594.47481873
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78485485 eV
energy without entropy = -445.70581596 energy(sigma->0) = -445.75850856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1074412E-02 (-0.3931669E-04)
number of electron 326.0000245 magnetization
augmentation part 9.2309111 magnetization
Broyden mixing:
rms(total) = 0.61524E-02 rms(broyden)= 0.60305E-02
rms(prec ) = 0.71091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3215
4.2573 2.9393 2.4918 1.6429 1.2269 1.2269 0.9744 0.9744 0.8957 0.8957
0.8109 0.8109 0.2887 0.4482 0.6299 0.6299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23801.01724189
-Hartree energ DENC = -38494.33952117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93054349
PAW double counting = 34547.59747254 -33878.08000228
entropy T*S EENTRO = -0.08015383
eigenvalues EBANDS = -2594.71338411
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78592927 eV
energy without entropy = -445.70577544 energy(sigma->0) = -445.75921132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.5024942E-03 (-0.1630409E-04)
number of electron 326.0000245 magnetization
augmentation part 9.2282748 magnetization
Broyden mixing:
rms(total) = 0.21119E-02 rms(broyden)= 0.20790E-02
rms(prec ) = 0.24211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3744
5.4695 3.0574 2.4796 1.6060 1.6060 0.9366 0.9366 1.0861 0.9653 0.9653
0.7910 0.7910 0.2887 0.4482 0.7263 0.6237 0.5869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23801.01724189
-Hartree energ DENC = -38494.38396322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93971990
PAW double counting = 34555.79751333 -33886.28234285
entropy T*S EENTRO = -0.07986281
eigenvalues EBANDS = -2594.67661221
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78643176 eV
energy without entropy = -445.70656895 energy(sigma->0) = -445.75981082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.2648917E-03 (-0.7548605E-05)
number of electron 326.0000245 magnetization
augmentation part 9.2285693 magnetization
Broyden mixing:
rms(total) = 0.31944E-02 rms(broyden)= 0.31833E-02
rms(prec ) = 0.35518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3939
6.0317 3.2045 2.3833 2.0906 1.0685 1.0685 1.1027 1.1027 0.9405 0.9405
0.8224 0.8224 0.2887 0.4482 0.7439 0.7439 0.6792 0.6081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23801.01724189
-Hartree energ DENC = -38494.32600283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93915571
PAW double counting = 34556.30874005 -33886.79414157
entropy T*S EENTRO = -0.08007442
eigenvalues EBANDS = -2594.73348968
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78669665 eV
energy without entropy = -445.70662223 energy(sigma->0) = -445.76000518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1077939E-03 (-0.4601371E-05)
number of electron 326.0000245 magnetization
augmentation part 9.2281245 magnetization
Broyden mixing:
rms(total) = 0.17544E-02 rms(broyden)= 0.17281E-02
rms(prec ) = 0.20273E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4264
6.7125 3.1174 2.4178 1.8468 1.8468 1.0573 1.0573 0.9479 0.9479 1.0362
1.0362 0.7908 0.7908 0.2887 0.7838 0.7838 0.4482 0.5954 0.5954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23801.01724189
-Hartree energ DENC = -38494.19494970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93321663
PAW double counting = 34553.60222571 -33884.08650991
entropy T*S EENTRO = -0.07985908
eigenvalues EBANDS = -2594.86004419
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78680445 eV
energy without entropy = -445.70694536 energy(sigma->0) = -445.76018475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.6184119E-04 (-0.1289993E-05)
number of electron 326.0000245 magnetization
augmentation part 9.2281941 magnetization
Broyden mixing:
rms(total) = 0.13906E-02 rms(broyden)= 0.13902E-02
rms(prec ) = 0.16169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4414
7.0166 3.0356 2.4104 2.4104 1.4386 1.4386 1.0641 1.0641 0.9422 0.9422
1.0059 1.0059 0.8034 0.8034 0.2887 0.4482 0.7724 0.7030 0.6176 0.6176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23801.01724189
-Hartree energ DENC = -38494.19403362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93438521
PAW double counting = 34552.90386820 -33883.38858871
entropy T*S EENTRO = -0.07987537
eigenvalues EBANDS = -2594.86173809
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78686629 eV
energy without entropy = -445.70699092 energy(sigma->0) = -445.76024117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.7232672E-04 (-0.5680616E-06)
number of electron 326.0000245 magnetization
augmentation part 9.2280201 magnetization
Broyden mixing:
rms(total) = 0.23042E-02 rms(broyden)= 0.23028E-02
rms(prec ) = 0.26557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
7.4154 3.1166 2.5775 2.5775 1.5514 1.5514 1.0399 1.0399 0.9544 0.9544
1.1204 0.2887 0.9742 0.9742 0.7989 0.7989 0.4482 0.7635 0.7635 0.6033
0.6033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23801.01724189
-Hartree energ DENC = -38494.14672979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93321691
PAW double counting = 34552.36020871 -33882.84416071
entropy T*S EENTRO = -0.07982064
eigenvalues EBANDS = -2594.90876919
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78693861 eV
energy without entropy = -445.70711797 energy(sigma->0) = -445.76033173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.3151446E-04 (-0.3011643E-06)
number of electron 326.0000245 magnetization
augmentation part 9.2286285 magnetization
Broyden mixing:
rms(total) = 0.38580E-03 rms(broyden)= 0.35476E-03
rms(prec ) = 0.39557E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4910
7.6039 3.0072 3.0072 2.5603 1.7402 1.7402 1.1158 1.1158 0.9739 0.9739
0.2887 1.0574 1.0574 0.8691 0.8691 0.8056 0.8056 0.4482 0.7772 0.7772
0.6034 0.6034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23801.01724189
-Hartree energ DENC = -38494.13062483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93288249
PAW double counting = 34552.14920592 -33882.63284520
entropy T*S EENTRO = -0.07992526
eigenvalues EBANDS = -2594.92477935
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78697013 eV
energy without entropy = -445.70704487 energy(sigma->0) = -445.76032837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.2016365E-04 (-0.2276834E-06)
number of electron 326.0000245 magnetization
augmentation part 9.2288581 magnetization
Broyden mixing:
rms(total) = 0.57847E-03 rms(broyden)= 0.57129E-03
rms(prec ) = 0.65395E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4897
7.6920 3.4900 2.8316 2.4775 1.9712 1.1824 1.1824 1.3441 1.0620 1.0620
0.2887 0.9494 0.9494 1.0132 1.0132 0.9780 0.7968 0.7968 0.4482 0.7632
0.7632 0.6036 0.6036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23801.01724189
-Hartree energ DENC = -38494.12129001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93300540
PAW double counting = 34552.13380322 -33882.61750187
entropy T*S EENTRO = -0.07996630
eigenvalues EBANDS = -2594.93415683
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78699029 eV
energy without entropy = -445.70702399 energy(sigma->0) = -445.76033486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.9139985E-05 (-0.8816175E-07)
number of electron 326.0000245 magnetization
augmentation part 9.2288581 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23801.01724189
-Hartree energ DENC = -38494.11669044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93334343
PAW double counting = 34552.59369438 -33883.07767709
entropy T*S EENTRO = -0.07994364
eigenvalues EBANDS = -2594.93884217
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.78699943 eV
energy without entropy = -445.70705580 energy(sigma->0) = -445.76035155
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.9187 2 -89.9266 3 -89.9131 4 -89.9022 5 -90.0798
6 -90.0984 7 -89.7843 8 -90.2578 9 -89.7886 10 -90.2489
11 -89.8340 12 -89.8765 13 -89.9129 14 -89.8987 15 -89.9820
16 -90.1205 17 -90.0879 18 -89.9075 19 -90.2487 20 -89.9428
21 -90.2617 22 -89.9100 23 -89.9431 24 -89.9175 25 -89.9004
26 -90.0383 27 -90.1194 28 -89.7643 29 -90.2621 30 -89.7916
31 -90.2506 32 -89.8875 33 -89.9155 34 -89.8893 35 -89.9648
36 -90.0772 37 -90.2005 38 -89.9066 39 -90.2418 40 -89.9436
41 -90.2578 42 -90.1148 43 -76.0926 44 -76.8069 45 -77.0342
46 -77.0324 47 -76.7552 48 -76.3105 49 -77.0303 50 -77.0378
51 -76.4272 52 -76.8080 53 -77.0235 54 -77.0320 55 -76.7992
56 -76.5011 57 -77.0360 58 -77.0275 59 -39.9771 60 -40.3412
61 -40.3677 62 -39.9234 63 -39.7165 64 -40.3709 65 -40.3448
66 -40.0076 67 -39.9525 68 -40.3522 69 -40.3668 70 -39.9114
71 -40.3659 72 -40.3371 73 -38.0423 74 -68.0798 75 -80.2819
76 -79.3891 77 -80.2996 78 -79.5096 79 -77.9701 80 -79.2192
E-fermi : -0.9365 XC(G=0): -5.5331 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.2034 2.00000
3 -23.9459 2.00000
4 -23.2204 2.00000
5 -22.8711 2.00000
6 -22.3778 2.00000
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133 -3.3477 2.00000
134 -3.2813 2.00000
135 -3.2304 2.00000
136 -3.2022 2.00000
137 -2.9226 2.00000
138 -2.6719 2.00000
139 -2.6564 2.00000
140 -2.5987 2.00000
141 -2.4931 2.00000
142 -2.3996 2.00000
143 -2.3863 2.00000
144 -2.3774 2.00000
145 -2.3517 2.00000
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149 -2.2433 2.00000
150 -2.1741 2.00000
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155 -2.0099 2.00000
156 -1.8906 2.00000
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160 -1.5006 2.00049
161 -1.0944 1.97470
162 -0.9839 1.38930
163 -0.9437 1.06143
164 -0.6508 -0.06137
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166 0.5741 -0.00000
167 0.5820 -0.00000
168 0.6407 -0.00000
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175 0.9952 -0.00000
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178 1.3060 -0.00000
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180 1.5613 -0.00000
181 1.6497 -0.00000
182 1.6654 -0.00000
183 2.0083 -0.00000
184 2.0190 -0.00000
185 2.0753 -0.00000
186 2.1556 -0.00000
187 2.2185 -0.00000
188 2.2493 -0.00000
189 2.3455 -0.00000
190 2.3771 -0.00000
191 2.4043 -0.00000
192 2.4287 -0.00000
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196 2.7458 -0.00000
197 2.7520 -0.00000
198 2.7875 -0.00000
199 2.9320 -0.00000
200 3.0369 -0.00000
201 3.0997 -0.00000
202 3.1200 -0.00000
203 3.1304 -0.00000
204 3.1583 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.2026 2.00000
3 -23.9456 2.00000
4 -23.2213 2.00000
5 -22.8691 2.00000
6 -22.3768 2.00000
7 -21.6151 2.00000
8 -21.6126 2.00000
9 -21.5816 2.00000
10 -21.5797 2.00000
11 -21.4741 2.00000
12 -21.4441 2.00000
13 -20.9224 2.00000
14 -20.9206 2.00000
15 -20.8836 2.00000
16 -20.8804 2.00000
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18 -20.6262 2.00000
19 -20.6174 2.00000
20 -20.5091 2.00000
21 -20.4720 2.00000
22 -20.0623 2.00000
23 -14.8703 2.00000
24 -11.8873 2.00000
25 -11.8867 2.00000
26 -11.2471 2.00000
27 -11.2358 2.00000
28 -11.0025 2.00000
29 -10.9972 2.00000
30 -10.8836 2.00000
31 -10.8783 2.00000
32 -10.7054 2.00000
33 -10.6798 2.00000
34 -10.5605 2.00000
35 -10.5349 2.00000
36 -10.3544 2.00000
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38 -10.3178 2.00000
39 -10.3013 2.00000
40 -9.7520 2.00000
41 -9.7266 2.00000
42 -9.6237 2.00000
43 -9.6095 2.00000
44 -9.5627 2.00000
45 -9.4582 2.00000
46 -9.4523 2.00000
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48 -9.3230 2.00000
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50 -8.7199 2.00000
51 -8.6882 2.00000
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141 -3.0463 2.00000
142 -2.9751 2.00000
143 -2.9266 2.00000
144 -2.8959 2.00000
145 -2.6145 2.00000
146 -2.5649 2.00000
147 -2.3934 2.00000
148 -2.3917 2.00000
149 -2.2759 2.00000
150 -2.2714 2.00000
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152 -2.1965 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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160 -1.3111 2.02357
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29951.45122-35754.87032 29604.37052 121.12048 3.74747 68.51315
Hartree 34361.13860-29389.05076 33521.97986 47.83927 31.55090 51.41155
E(xc) -1328.04959 -1329.70617 -1327.43315 0.31892 -0.20729 -0.08033
Local -68570.78091 60879.91611-67349.63627 -165.81207 -46.27271 -123.06469
n-local 889.40633 906.95765 907.84748 -0.53798 0.21615 3.54197
augment -22.42963 -20.74497 -23.91802 -0.57126 0.66505 0.57599
Kinetic 4566.62519 4544.49716 4504.08881 -3.73763 10.11295 -1.92425
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.0821248 -18.4446285 -18.1441149 -1.3802772 -0.1874795 -1.0266135
in kB -6.1566167 -14.0503285 -13.8214101 -1.0514361 -0.1428139 -0.7820302
external PRESSURE = -11.3427851 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 0.110E+03 0.303E+02 0.466E+02 -.111E+03 -.349E+02 -.529E+01 0.899E+00 0.465E+01 0.297E-04 0.203E-03 -.104E-05
-.233E+02 -.128E+03 0.309E+02 0.277E+02 0.135E+03 -.319E+02 -.430E+01 -.666E+01 0.108E+01 -.128E-04 -.287E-03 0.153E-04
0.384E+02 -.835E+02 0.291E+02 -.435E+02 0.845E+02 -.333E+02 0.521E+01 -.981E+00 0.428E+01 -.937E-04 -.273E-03 -.735E-04
-.414E+02 0.111E+03 -.309E+02 0.467E+02 -.112E+03 0.356E+02 -.530E+01 0.892E+00 -.468E+01 0.333E-04 0.199E-03 0.351E-05
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.871E+00 0.470E+01 0.289E-04 0.513E-04 -.352E-04
0.333E+02 -.865E+02 -.311E+02 -.382E+02 0.876E+02 0.355E+02 0.494E+01 -.109E+01 -.434E+01 -.707E-04 -.289E-03 0.208E-04
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.111E+03 0.358E+02 -.531E+01 0.860E+00 -.470E+01 0.603E-04 0.480E-04 0.613E-04
-.412E+02 0.110E+03 0.305E+02 0.465E+02 -.111E+03 -.351E+02 -.528E+01 0.853E+00 0.466E+01 0.419E-04 0.203E-03 -.167E-04
0.924E+01 -.464E+02 -.116E+02 -.967E+01 0.374E+02 0.119E+02 0.360E+00 0.801E+01 -.292E+00 -.324E-04 0.510E-03 0.200E-04
0.504E+02 -.580E+03 -.862E+02 -.573E+02 0.594E+03 0.873E+02 0.690E+01 -.133E+02 -.997E+00 -.246E-03 0.217E-04 -.374E-03
-.217E+03 -.811E+03 -.514E+02 0.260E+03 0.826E+03 0.407E+02 -.433E+02 -.153E+02 0.108E+02 0.185E-02 -.844E-03 0.252E-03
0.118E+03 -.837E+03 0.343E+03 -.134E+03 0.851E+03 -.381E+03 0.160E+02 -.145E+02 0.383E+02 -.600E-03 -.107E-02 -.428E-03
0.322E+02 -.800E+03 -.319E+03 -.405E+02 0.814E+03 0.363E+03 0.839E+01 -.134E+02 -.445E+02 0.454E-03 -.118E-02 0.114E-02
0.199E+03 -.731E+03 -.234E+02 -.224E+03 0.738E+03 0.314E+02 0.248E+02 -.684E+01 -.797E+01 -.184E-02 -.138E-02 -.519E-03
0.113E+02 -.819E+03 -.240E+02 -.923E+01 0.870E+03 0.221E+02 -.204E+01 -.495E+02 0.190E+01 -.817E-04 0.141E-02 0.955E-04
-.242E+03 -.758E+03 0.235E+03 0.274E+03 0.766E+03 -.247E+03 -.322E+02 -.893E+01 0.122E+02 0.883E-03 -.138E-02 -.184E-02
-----------------------------------------------------------------------------------------------
-.581E+02 0.670E+02 0.333E+02 0.000E+00 -.114E-12 -.568E-13 0.581E+02 -.669E+02 -.332E+02 0.489E-03 -.232E-01 -.197E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50965 7.79099 0.68173 -0.004541 0.018769 0.012743
6.51216 9.75525 4.81862 -0.001383 0.009294 -0.003279
0.76298 7.78578 2.09144 -0.010447 0.019308 0.001183
0.76634 9.71234 3.45127 -0.026324 -0.002753 0.013022
6.59202 13.71972 4.75535 -0.020631 0.045643 0.044633
0.80839 13.63562 3.31905 0.117877 0.025850 0.020398
6.52528 11.61538 0.71219 -0.003268 -0.012636 -0.024893
6.47963 5.81785 4.79308 0.001249 -0.012211 -0.008924
0.77216 11.62199 2.10969 0.011698 -0.046730 -0.061077
0.73169 5.79869 3.40103 -0.000905 -0.000265 0.000445
2.71740 16.77036 5.59308 -0.102656 -0.008101 -0.004241
6.51131 7.79923 6.12283 0.000390 0.009408 0.010712
6.51661 9.72908 10.17083 0.002852 0.002512 -0.015334
0.76588 7.83195 7.52240 -0.006456 -0.007298 -0.019862
0.76968 9.82255 8.79811 -0.004094 -0.017227 0.031019
6.51722 13.61167 10.30804 0.036179 0.046290 -0.028754
0.78387 13.75385 8.92505 0.024074 0.019557 -0.049223
6.52034 11.75416 6.08817 -0.005222 -0.015034 -0.000362
6.48030 5.79897 10.21597 0.001990 0.004048 -0.003464
0.77068 11.82349 7.49893 -0.020147 0.007900 0.028468
0.73484 5.82995 8.82967 -0.001808 -0.005215 0.006664
2.67566 7.78861 0.68031 0.008288 0.004197 0.017472
2.67780 9.78313 4.82379 0.015674 -0.042152 -0.062705
4.59047 7.79496 2.09162 0.013321 0.017520 -0.003397
4.59380 9.72253 3.45392 0.031942 -0.010085 -0.006031
2.74099 13.73745 4.71100 0.035454 0.072824 0.105058
4.68102 13.65684 3.33189 -0.106310 0.112327 0.051632
2.69668 11.60574 0.73552 0.023617 -0.024542 0.026086
2.64705 5.82326 4.79152 0.002491 -0.014440 -0.013763
4.62431 11.63449 2.11173 -0.008695 -0.004285 0.014771
4.56333 5.80612 3.40175 0.001734 0.007523 -0.002263
2.67554 7.81462 6.11253 0.005201 -0.035048 0.039254
2.68079 9.72868 10.18001 0.012390 0.014630 -0.022912
4.58975 7.81122 7.51617 0.009922 0.012696 -0.003511
4.59517 9.78964 8.80350 0.015868 -0.008498 0.028467
2.69511 13.58799 10.33483 -0.011310 0.036167 0.008637
4.58932 13.69517 8.90621 -0.009576 0.092435 -0.042922
2.68363 11.78244 6.08588 0.016920 0.071619 -0.011061
2.64963 5.79816 10.21735 0.000481 -0.017246 -0.009827
4.59768 11.77292 7.49606 0.022837 0.022905 0.015594
4.56357 5.81685 8.82772 0.004062 -0.005880 0.003779
4.50491 16.76225 8.11065 -0.070513 0.101203 -0.058596
2.77830 15.07575 5.62453 0.029980 -0.193317 -0.218337
0.85748 14.93355 2.26426 -0.029909 -0.005173 0.009441
2.56470 4.52038 5.86009 -0.012433 0.015856 0.001612
0.64654 4.48920 2.34035 -0.002208 0.010662 0.015273
2.79111 14.91123 0.51507 0.017146 -0.001466 0.015598
0.97485 15.28089 8.41682 -0.030184 -0.115078 0.093481
2.56310 4.49319 0.44550 -0.006855 0.000462 -0.010627
0.64868 4.54575 7.73882 -0.005977 0.014418 0.010634
6.67113 14.97805 5.80626 -0.053183 -0.160760 -0.000355
4.72395 14.96411 2.28337 -0.002947 -0.045224 0.028379
6.39418 4.51554 5.86244 -0.005581 0.005651 -0.010681
4.48023 4.49839 2.33868 -0.004099 0.009201 0.014959
6.59614 14.93743 0.48843 0.017138 -0.002609 -0.020000
4.55263 15.10571 8.08925 0.004651 -0.040966 0.027647
6.39540 4.49287 0.44329 -0.001512 0.009535 -0.017678
4.48017 4.52778 7.74281 -0.004483 0.008390 0.012822
0.08553 15.03423 1.61918 -0.010751 0.026151 -0.031323
7.15382 4.43391 6.51498 0.009547 -0.004481 0.006502
1.40463 4.39889 1.68844 0.009402 -0.002054 -0.004202
2.01806 15.05041 1.15190 -0.023073 0.005080 0.013958
0.69566 15.79291 7.62165 0.163218 0.074908 -0.171937
7.15377 4.40183 1.09475 0.006848 -0.004695 0.004923
1.41088 4.45042 7.09087 0.009485 0.005722 -0.005492
7.21192 15.78392 5.64457 0.066710 0.136032 0.019562
3.93783 15.07060 1.65537 0.027841 -0.006785 -0.013503
3.32449 4.42683 6.51034 0.011007 0.010611 0.005419
5.23879 4.40819 1.68710 0.004713 -0.004812 -0.003185
5.83173 15.06269 1.14299 -0.004688 0.005360 0.020391
3.32177 4.40451 1.09704 0.006997 -0.005036 0.004971
5.24099 4.43919 7.09212 0.009561 -0.004492 -0.004671
3.30323 19.11275 7.17254 -0.073222 -0.993889 -0.022762
3.33233 17.43166 7.08201 0.063227 -0.002529 0.117831
5.99508 17.23287 7.76027 -0.188294 -0.004588 0.065473
2.10600 17.26335 4.16692 0.037719 0.036929 0.124055
4.23509 17.17060 9.63704 0.014356 -0.019217 -0.142202
1.07012 16.76862 6.21562 0.171277 -0.040767 0.032740
3.34251 20.06062 7.14027 0.029425 1.144419 0.022715
4.30262 17.08574 5.02830 -0.253072 -0.346429 -0.015067
-----------------------------------------------------------------------------------
total drift: 0.024764 0.010693 0.078602
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7869994317 eV
energy without entropy= -445.7070557954 energy(sigma->0) = -445.76035155
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.923 0.056 1.704
2 0.723 0.928 0.061 1.712
3 0.725 0.925 0.057 1.706
4 0.723 0.934 0.062 1.719
5 0.706 0.919 0.169 1.794
6 0.714 0.918 0.154 1.785
7 0.727 0.939 0.059 1.726
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.059 1.725
10 0.706 0.916 0.149 1.771
11 0.592 0.881 0.451 1.925
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.726 0.922 0.057 1.704
15 0.724 0.918 0.060 1.702
16 0.716 0.912 0.153 1.782
17 0.707 0.912 0.180 1.798
18 0.726 0.919 0.055 1.701
19 0.706 0.916 0.149 1.771
20 0.727 0.911 0.054 1.692
21 0.706 0.913 0.148 1.768
22 0.724 0.925 0.057 1.707
23 0.723 0.928 0.061 1.712
24 0.725 0.923 0.056 1.704
25 0.723 0.932 0.062 1.718
26 0.705 0.916 0.181 1.801
27 0.715 0.908 0.151 1.774
28 0.727 0.942 0.060 1.728
29 0.706 0.914 0.148 1.768
30 0.727 0.936 0.059 1.722
31 0.706 0.915 0.148 1.770
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.924 0.057 1.706
35 0.723 0.923 0.060 1.706
36 0.716 0.917 0.154 1.787
37 0.706 0.910 0.175 1.790
38 0.727 0.918 0.055 1.700
39 0.706 0.917 0.149 1.773
40 0.726 0.916 0.055 1.697
41 0.706 0.914 0.149 1.769
42 0.628 0.944 0.474 2.045
43 1.241 2.955 0.005 4.202
44 1.248 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.195
48 1.241 2.955 0.009 4.204
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.944 0.010 4.198
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.937 0.009 4.193
56 1.238 2.967 0.005 4.209
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.139 0.006 0.000 0.145
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.142 0.006 0.000 0.149
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.140 0.008 0.001 0.148
74 1.015 2.052 0.006 3.073
75 1.475 3.746 0.006 5.226
76 1.474 3.748 0.005 5.227
77 1.474 3.747 0.006 5.227
78 1.471 3.739 0.003 5.213
79 1.471 3.757 0.007 5.235
80 1.478 3.714 0.004 5.196
--------------------------------------------------
tot 61.81 110.31 5.01 177.14
total amount of memory used by VASP MPI-rank0 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 770.654
User time (sec): 768.718
System time (sec): 1.936
Elapsed time (sec): 770.772
Maximum memory used (kb): 1587056.
Average memory used (kb): N/A
Minor page faults: 172415
Major page faults: 0
Voluntary context switches: 8148