./iterations/neb0_image07_iter36_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 16:17:49
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 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36
5 0.857 0.542 0.437- 51 1.66 6 2.36 27 2.37 18 2.38
6 0.104 0.538 0.307- 44 1.68 9 2.36 5 2.36 26 2.36
7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.338 0.661 0.520- 76 1.60 43 1.65 78 1.66 74 1.73 80 1.94
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.851 0.537 0.950- 55 1.68 7 2.35 17 2.35 37 2.37
17 0.101 0.542 0.824- 48 1.65 16 2.35 36 2.36 20 2.40
18 0.851 0.464 0.561- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.466 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 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 4 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.355 0.542 0.434- 43 1.64 27 2.35 6 2.36 38 2.39
27 0.607 0.540 0.310- 52 1.68 26 2.35 5 2.37 30 2.37
28 0.352 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.460 0.196- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 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 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.350 0.537 0.952- 47 1.68 28 2.34 17 2.36 37 2.36
37 0.599 0.540 0.823- 56 1.65 36 2.36 16 2.37 40 2.38
38 0.351 0.465 0.562- 40 2.38 20 2.38 23 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.599 0.660 0.744- 77 1.59 75 1.59 56 1.63 74 1.71
43 0.363 0.596 0.515- 26 1.64 11 1.65
44 0.112 0.590 0.210- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.68
48 0.128 0.603 0.776- 63 0.98 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.862 0.592 0.534- 66 0.98 5 1.66
52 0.615 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.597 0.596 0.745- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.072 0.624 0.711- 48 0.98
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.946 0.622 0.525- 51 0.98
67 0.514 0.594 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 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 0.438 0.751 0.654- 79 0.96
74 0.450 0.687 0.644- 42 1.71 11 1.73
75 0.793 0.679 0.720- 42 1.59
76 0.293 0.678 0.381- 11 1.60
77 0.548 0.680 0.878- 42 1.59
78 0.136 0.667 0.573- 11 1.66
79 0.434 0.789 0.661- 73 0.96
80 0.567 0.691 0.490- 11 1.94
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)
0.849072010 0.307630420 0.062810630
0.849661490 0.385214810 0.444480700
0.099010870 0.307364350 0.192650480
0.098999300 0.383476310 0.317582140
0.857340870 0.541649010 0.437383150
0.104179770 0.537888580 0.307300080
0.848449860 0.458826510 0.066075090
0.845429520 0.229710390 0.442096670
0.099697560 0.458659960 0.192628150
0.095246000 0.228968620 0.313864450
0.338401200 0.660939700 0.519591290
0.849517910 0.307965670 0.564920550
0.849438060 0.384269060 0.939174290
0.099310540 0.308933430 0.694213610
0.100048050 0.387345180 0.813017740
0.850739290 0.537130510 0.949564600
0.100865100 0.541989490 0.824002280
0.850920720 0.464159820 0.561128900
0.845446440 0.228973870 0.942563870
0.100147990 0.466117210 0.691878010
0.095591120 0.230030110 0.814981700
0.349099810 0.307628170 0.062879980
0.349548970 0.385281390 0.443748330
0.599134700 0.307758430 0.192630940
0.600140970 0.383708000 0.318124920
0.355175520 0.541686850 0.433809490
0.606504910 0.539770500 0.310299800
0.352330660 0.458786750 0.067841330
0.345252500 0.229486890 0.441908760
0.601767360 0.459885010 0.196467770
0.595399940 0.229341430 0.313952400
0.348857370 0.307854370 0.564695810
0.350390990 0.384448160 0.939789960
0.599112970 0.308360780 0.693546050
0.599832330 0.386405450 0.812303700
0.349928000 0.536787690 0.951603220
0.598952960 0.539948820 0.823402490
0.350602020 0.464647150 0.561733160
0.345571600 0.228959790 0.942686650
0.600970920 0.464613920 0.691690240
0.595445280 0.229679330 0.814773450
0.598625760 0.659838690 0.744254020
0.362772720 0.596364700 0.514852650
0.112130840 0.589590570 0.210089910
0.334477450 0.178040930 0.540652380
0.084149920 0.177223220 0.215981170
0.364118940 0.589060890 0.046526320
0.128097700 0.603091730 0.776104440
0.334323420 0.177394430 0.041035920
0.084494310 0.179356020 0.714142270
0.862340660 0.592410110 0.533978880
0.614560030 0.591065090 0.212086030
0.834234030 0.178339990 0.541018730
0.584547040 0.177650310 0.215915100
0.861699110 0.589766500 0.043858650
0.597189130 0.595609430 0.745015160
0.834435850 0.177411000 0.040902630
0.584345770 0.178798790 0.714503170
0.012385770 0.593697350 0.149918470
0.933429830 0.175146290 0.601258960
0.183150320 0.173747620 0.155818230
0.263418220 0.593775510 0.105801950
0.071897150 0.623871250 0.710578280
0.933390160 0.173886240 0.101106790
0.184005200 0.175693750 0.654301370
0.946057920 0.621576990 0.524945870
0.514157140 0.594406640 0.151837640
0.433559740 0.174689920 0.600902220
0.683499850 0.174113880 0.155725930
0.762795020 0.594135300 0.104743020
0.433332770 0.173975270 0.101217540
0.683689060 0.175402570 0.654425270
0.437988980 0.751478760 0.653935570
0.449847000 0.686669060 0.644155600
0.793424890 0.678917570 0.719667190
0.292548970 0.677873510 0.381050670
0.548073930 0.680247390 0.878408400
0.135828880 0.667284560 0.572598870
0.434229870 0.789365980 0.661431280
0.567255960 0.691184560 0.489707890
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)
0.84907201 0.30763042 0.06281063
0.84966149 0.38521481 0.44448070
0.09901087 0.30736435 0.19265048
0.09899930 0.38347631 0.31758214
0.85734087 0.54164901 0.43738315
0.10417977 0.53788858 0.30730008
0.84844986 0.45882651 0.06607509
0.84542952 0.22971039 0.44209667
0.09969756 0.45865996 0.19262815
0.09524600 0.22896862 0.31386445
0.33840120 0.66093970 0.51959129
0.84951791 0.30796567 0.56492055
0.84943806 0.38426906 0.93917429
0.09931054 0.30893343 0.69421361
0.10004805 0.38734518 0.81301774
0.85073929 0.53713051 0.94956460
0.10086510 0.54198949 0.82400228
0.85092072 0.46415982 0.56112890
0.84544644 0.22897387 0.94256387
0.10014799 0.46611721 0.69187801
0.09559112 0.23003011 0.81498170
0.34909981 0.30762817 0.06287998
0.34954897 0.38528139 0.44374833
0.59913470 0.30775843 0.19263094
0.60014097 0.38370800 0.31812492
0.35517552 0.54168685 0.43380949
0.60650491 0.53977050 0.31029980
0.35233066 0.45878675 0.06784133
0.34525250 0.22948689 0.44190876
0.60176736 0.45988501 0.19646777
0.59539994 0.22934143 0.31395240
0.34885737 0.30785437 0.56469581
0.35039099 0.38444816 0.93978996
0.59911297 0.30836078 0.69354605
0.59983233 0.38640545 0.81230370
0.34992800 0.53678769 0.95160322
0.59895296 0.53994882 0.82340249
0.35060202 0.46464715 0.56173316
0.34557160 0.22895979 0.94268665
0.60097092 0.46461392 0.69169024
0.59544528 0.22967933 0.81477345
0.59862576 0.65983869 0.74425402
0.36277272 0.59636470 0.51485265
0.11213084 0.58959057 0.21008991
0.33447745 0.17804093 0.54065238
0.08414992 0.17722322 0.21598117
0.36411894 0.58906089 0.04652632
0.12809770 0.60309173 0.77610444
0.33432342 0.17739443 0.04103592
0.08449431 0.17935602 0.71414227
0.86234066 0.59241011 0.53397888
0.61456003 0.59106509 0.21208603
0.83423403 0.17833999 0.54101873
0.58454704 0.17765031 0.21591510
0.86169911 0.58976650 0.04385865
0.59718913 0.59560943 0.74501516
0.83443585 0.17741100 0.04090263
0.58434577 0.17879879 0.71450317
0.01238577 0.59369735 0.14991847
0.93342983 0.17514629 0.60125896
0.18315032 0.17374762 0.15581823
0.26341822 0.59377551 0.10580195
0.07189715 0.62387125 0.71057828
0.93339016 0.17388624 0.10110679
0.18400520 0.17569375 0.65430137
0.94605792 0.62157699 0.52494587
0.51415714 0.59440664 0.15183764
0.43355974 0.17468992 0.60090222
0.68349985 0.17411388 0.15572593
0.76279502 0.59413530 0.10474302
0.43333277 0.17397527 0.10121754
0.68368906 0.17540257 0.65442527
0.43798898 0.75147876 0.65393557
0.44984700 0.68666906 0.64415560
0.79342489 0.67891757 0.71966719
0.29254897 0.67787351 0.38105067
0.54807393 0.68024739 0.87840840
0.13582888 0.66728456 0.57259887
0.43422987 0.78936598 0.66143128
0.56725596 0.69118456 0.48970789
position of ions in cartesian coordinates (Angst):
6.50652372 7.79110954 0.68069513
6.51104096 9.75602732 4.81695291
0.75873020 7.78437100 2.08780334
0.75864154 9.71199772 3.44172022
6.56988882 13.71791116 4.74003492
0.79834000 13.62267375 3.33029086
6.50175612 11.62033196 0.71607293
6.47861095 5.81769128 4.79111656
0.76399237 11.61611388 2.08756134
0.72987962 5.79890506 3.40143065
2.59320224 16.73909103 5.63094590
6.50994070 7.79960015 6.12219088
6.50932880 9.73207507 10.17807597
0.76102660 7.82410983 7.52337339
0.76667821 9.80998150 8.81088463
6.51930025 13.60347472 10.29067846
0.77293935 13.72653422 8.92992695
6.52069057 11.75540443 6.08109978
6.47874061 5.79903803 10.21480973
0.76744406 11.80497768 7.49806188
0.73252431 5.82578857 8.83216858
2.67518675 7.79105256 0.68144669
2.67862871 9.75771354 4.80901603
4.59122912 7.79435155 2.08759158
4.59894027 9.71786555 3.44760247
2.72174553 13.71886950 4.70130623
4.64770778 13.67033564 3.36279961
2.69994508 11.61932499 0.73521413
2.64570443 5.81203087 4.78908013
4.61140346 11.64713974 2.12917231
4.56260928 5.80834692 3.40238379
2.67332891 7.79678135 6.11975531
2.68508120 9.73661099 10.18474814
4.59106260 7.80960679 7.51613887
4.59657513 9.78618171 8.80314640
2.68153326 13.59479239 10.31277151
4.58983643 13.67485181 8.92342687
2.68669834 11.76774665 6.08764831
2.64814973 5.79868143 10.21614032
4.60530026 11.76690506 7.49602697
4.56295673 5.81690465 8.82991172
4.58732906 16.71120663 8.06567432
2.77996363 15.10365167 5.57959203
0.85926984 14.93208869 2.27679898
2.56313415 4.50910020 5.85919041
0.64484925 4.48839071 2.34064409
2.79027985 14.91867391 0.50421783
0.98162548 15.27402177 8.41084560
2.56195380 4.49272681 0.44471693
0.64748835 4.54240643 7.73934546
6.60820271 15.00349693 5.78686796
4.70943497 14.96943268 2.29843145
6.39281880 4.51667425 5.86316064
4.47944242 4.49920728 2.33992808
6.60328645 14.93654433 0.47530759
4.57632002 15.08452355 8.07392299
6.39436536 4.49314647 0.44327244
4.47790007 4.52829392 7.74325662
0.09491339 15.03609783 1.62470544
7.15296613 4.43578997 6.51599968
1.40349922 4.40036697 1.68864267
2.01860016 15.03807732 1.14660324
0.55095505 15.80028805 7.70072157
7.15266214 4.40387769 1.09572057
1.41005025 4.44965505 7.09083407
7.24973645 15.74218316 5.68897488
3.94003758 15.05406145 1.64550398
3.32241164 4.42423185 6.51213359
5.23772770 4.40964295 1.68764239
5.84537452 15.04718943 1.13512734
3.32067235 4.40613248 1.09692080
5.23917764 4.44228057 7.09217680
3.35635335 19.03210137 7.08686980
3.44722255 17.39071795 6.98088172
6.08009427 17.19440216 7.79922045
2.24183201 17.16796009 4.12954518
4.19994533 17.22808145 9.51954022
1.04087029 16.89978222 6.20540283
3.32754692 19.99164068 7.16810275
4.34693915 17.50507840 5.30709173
--------------------------------------------------------------------------------------------------------
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 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. 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 4213 (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) : 0.2102638E+04 (-0.1160351E+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 = 23616.90096085
-Hartree energ DENC = -37792.53057796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16884797
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01415945
eigenvalues EBANDS = -532.00240876
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2102.63833445 eV
energy without entropy = 2102.62417499 energy(sigma->0) = 2102.63361463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2241181E+04 (-0.2152367E+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 = 23616.90096085
-Hartree energ DENC = -37792.53057796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16884797
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01646144
eigenvalues EBANDS = -2773.18577477
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.54272958 eV
energy without entropy = -138.55919102 energy(sigma->0) = -138.54821673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3258331E+03 (-0.3209288E+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 = 23616.90096085
-Hartree energ DENC = -37792.53057796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16884797
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02994008
eigenvalues EBANDS = -3098.97244001
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.37579634 eV
energy without entropy = -464.34585626 energy(sigma->0) = -464.36581631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1281149E+02 (-0.1276304E+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 = 23616.90096085
-Hartree energ DENC = -37792.53057796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16884797
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03072050
eigenvalues EBANDS = -3111.78315296
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.18728971 eV
energy without entropy = -477.15656921 energy(sigma->0) = -477.17704954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4953068E+00 (-0.4950196E+00)
number of electron 325.9999996 magnetization
augmentation part 12.2413760 magnetization
Broyden mixing:
rms(total) = 0.42936E+01 rms(broyden)= 0.42902E+01
rms(prec ) = 0.44882E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.90096085
-Hartree energ DENC = -37792.53057796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.16884797
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03076437
eigenvalues EBANDS = -3112.27841586
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.68259649 eV
energy without entropy = -477.65183211 energy(sigma->0) = -477.67234169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2919303E+02 (-0.1475917E+02)
number of electron 325.9999993 magnetization
augmentation part 9.3751065 magnetization
Broyden mixing:
rms(total) = 0.27218E+01 rms(broyden)= 0.27193E+01
rms(prec ) = 0.27745E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8979
0.8979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.90096085
-Hartree energ DENC = -38201.21375358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.66028033
PAW double counting = 19910.97373388 -19242.11384064
entropy T*S EENTRO = 0.04128219
eigenvalues EBANDS = -2694.62010021
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.48956297 eV
energy without entropy = -448.53084516 energy(sigma->0) = -448.50332370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2711318E+01 (-0.2484223E+01)
number of electron 326.0000001 magnetization
augmentation part 8.8589824 magnetization
Broyden mixing:
rms(total) = 0.12685E+01 rms(broyden)= 0.12682E+01
rms(prec ) = 0.13000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1005
1.1005 1.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.90096085
-Hartree energ DENC = -38243.07820233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.39869295
PAW double counting = 26857.50844604 -26188.47633418
entropy T*S EENTRO = -0.02188737
eigenvalues EBANDS = -2653.89179523
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.77824506 eV
energy without entropy = -445.75635769 energy(sigma->0) = -445.77094927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.5107737E+00 (-0.1170762E+01)
number of electron 326.0000007 magnetization
augmentation part 9.4672048 magnetization
Broyden mixing:
rms(total) = 0.98035E+00 rms(broyden)= 0.97610E+00
rms(prec ) = 0.10916E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0427
1.5777 0.7751 0.7751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.90096085
-Hartree energ DENC = -38249.74823902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.94004096
PAW double counting = 30753.42530357 -30083.71372987
entropy T*S EENTRO = -0.02039577
eigenvalues EBANDS = -2649.95483366
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.28901873 eV
energy without entropy = -446.26862296 energy(sigma->0) = -446.28222014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2416
total energy-change (2. order) :-0.1078935E-01 (-0.5638256E+00)
number of electron 325.9999998 magnetization
augmentation part 9.0944663 magnetization
Broyden mixing:
rms(total) = 0.65030E+00 rms(broyden)= 0.64392E+00
rms(prec ) = 0.70216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0998
2.2007 0.8994 0.8994 0.3999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.90096085
-Hartree energ DENC = -38277.46212106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.82170588
PAW double counting = 32624.89762650 -31955.59474363
entropy T*S EENTRO = 0.00356782
eigenvalues EBANDS = -2624.74867864
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.29980807 eV
energy without entropy = -446.30337589 energy(sigma->0) = -446.30099735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.3160139E+00 (-0.1217678E+00)
number of electron 325.9999997 magnetization
augmentation part 9.0337165 magnetization
Broyden mixing:
rms(total) = 0.54059E+00 rms(broyden)= 0.54031E+00
rms(prec ) = 0.60244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1126
2.2844 1.0444 1.0444 0.5949 0.5949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.90096085
-Hartree energ DENC = -38305.74133148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34638208
PAW double counting = 34720.20518427 -34051.01140182
entropy T*S EENTRO = 0.00342756
eigenvalues EBANDS = -2598.56888983
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98379416 eV
energy without entropy = -445.98722171 energy(sigma->0) = -445.98493668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) : 0.6841646E+00 (-0.6474256E-01)
number of electron 325.9999999 magnetization
augmentation part 9.1017161 magnetization
Broyden mixing:
rms(total) = 0.29493E+00 rms(broyden)= 0.29481E+00
rms(prec ) = 0.33637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0984
2.4152 1.1477 1.1477 0.7036 0.7036 0.4723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.90096085
-Hartree energ DENC = -38306.79740308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38116883
PAW double counting = 34673.66360077 -34004.17970695
entropy T*S EENTRO = -0.01814500
eigenvalues EBANDS = -2597.13197917
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29962953 eV
energy without entropy = -445.28148453 energy(sigma->0) = -445.29358120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.5288364E-01 (-0.1126249E+00)
number of electron 326.0000002 magnetization
augmentation part 9.2571493 magnetization
Broyden mixing:
rms(total) = 0.17460E+00 rms(broyden)= 0.17052E+00
rms(prec ) = 0.19088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1012
2.5030 1.4834 0.9497 0.9497 0.6795 0.6795 0.4637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.90096085
-Hartree energ DENC = -38309.55632921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.51966887
PAW double counting = 34693.78956896 -34024.22078910
entropy T*S EENTRO = -0.06303930
eigenvalues EBANDS = -2594.49866117
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.24674589 eV
energy without entropy = -445.18370659 energy(sigma->0) = -445.22573279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1409019E-01 (-0.7488523E-02)
number of electron 326.0000000 magnetization
augmentation part 9.1788885 magnetization
Broyden mixing:
rms(total) = 0.10212E+00 rms(broyden)= 0.10087E+00
rms(prec ) = 0.11561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0345
2.4946 1.5996 0.8910 0.8910 0.7494 0.7494 0.5419 0.3594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.90096085
-Hartree energ DENC = -38311.70019149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77035948
PAW double counting = 34781.31207315 -34111.76855328
entropy T*S EENTRO = -0.01957631
eigenvalues EBANDS = -2592.63778268
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26083608 eV
energy without entropy = -445.24125977 energy(sigma->0) = -445.25431065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.1001383E-01 (-0.1135273E-02)
number of electron 326.0000001 magnetization
augmentation part 9.1914701 magnetization
Broyden mixing:
rms(total) = 0.47213E-01 rms(broyden)= 0.47122E-01
rms(prec ) = 0.53494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2008
2.7609 2.5557 1.0600 1.0600 0.7864 0.7864 0.6847 0.6847 0.4288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.90096085
-Hartree energ DENC = -38312.28832004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78667062
PAW double counting = 34767.82366328 -34098.27019363
entropy T*S EENTRO = -0.02985489
eigenvalues EBANDS = -2592.05562264
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25082225 eV
energy without entropy = -445.22096736 energy(sigma->0) = -445.24087062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.4527082E-02 (-0.1463194E-02)
number of electron 326.0000000 magnetization
augmentation part 9.1868071 magnetization
Broyden mixing:
rms(total) = 0.30416E-01 rms(broyden)= 0.30369E-01
rms(prec ) = 0.35490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1530
2.8270 2.4140 1.0500 1.0500 0.8395 0.8395 0.7203 0.7203 0.6457 0.4237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.90096085
-Hartree energ DENC = -38314.46259632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.92822072
PAW double counting = 34741.34598309 -34071.78482599
entropy T*S EENTRO = -0.03299770
eigenvalues EBANDS = -2590.03196820
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25534933 eV
energy without entropy = -445.22235163 energy(sigma->0) = -445.24435010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1854570E-02 (-0.2351308E-03)
number of electron 326.0000000 magnetization
augmentation part 9.1849034 magnetization
Broyden mixing:
rms(total) = 0.43726E-01 rms(broyden)= 0.43716E-01
rms(prec ) = 0.49956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0931
2.8054 2.4550 1.0788 1.0081 0.8181 0.8181 0.7940 0.7940 0.5898 0.4314
0.4314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.90096085
-Hartree energ DENC = -38314.66977318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.94167674
PAW double counting = 34745.73408694 -34076.17241063
entropy T*S EENTRO = -0.03005642
eigenvalues EBANDS = -2589.84356241
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25720390 eV
energy without entropy = -445.22714748 energy(sigma->0) = -445.24718510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1132674E-03 (-0.9177788E-04)
number of electron 326.0000000 magnetization
augmentation part 9.1920388 magnetization
Broyden mixing:
rms(total) = 0.26897E-01 rms(broyden)= 0.26857E-01
rms(prec ) = 0.30468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1111
2.7974 2.3892 1.0015 1.0015 1.0682 1.0682 0.7604 0.7445 0.7445 0.6656
0.6656 0.4271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.90096085
-Hartree energ DENC = -38314.83397103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93893050
PAW double counting = 34734.03226022 -34064.47012170
entropy T*S EENTRO = -0.03353569
eigenvalues EBANDS = -2589.67348799
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25709063 eV
energy without entropy = -445.22355495 energy(sigma->0) = -445.24591207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.1231839E-02 (-0.1657735E-03)
number of electron 326.0000001 magnetization
augmentation part 9.2086156 magnetization
Broyden mixing:
rms(total) = 0.19309E-01 rms(broyden)= 0.18856E-01
rms(prec ) = 0.22125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1359
2.8314 2.3365 1.1812 1.1812 1.2028 1.2028 0.8264 0.8264 0.6645 0.6645
0.7499 0.6716 0.4270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.90096085
-Hartree energ DENC = -38314.93263819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93116719
PAW double counting = 34722.72738713 -34053.16271033
entropy T*S EENTRO = -0.04198373
eigenvalues EBANDS = -2589.56237960
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25832247 eV
energy without entropy = -445.21633874 energy(sigma->0) = -445.24432790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1523176E-02 (-0.6574123E-04)
number of electron 326.0000001 magnetization
augmentation part 9.1990384 magnetization
Broyden mixing:
rms(total) = 0.10347E-01 rms(broyden)= 0.10166E-01
rms(prec ) = 0.11994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1930
3.2711 2.4351 1.9366 1.2210 1.0902 1.0902 0.9190 0.9190 0.7562 0.7562
0.6246 0.6246 0.4266 0.6311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.90096085
-Hartree energ DENC = -38315.19519879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95195502
PAW double counting = 34729.65175474 -34060.09937804
entropy T*S EENTRO = -0.03601080
eigenvalues EBANDS = -2589.31580283
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.25984565 eV
energy without entropy = -445.22383485 energy(sigma->0) = -445.24784205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1791896E-02 (-0.4230270E-04)
number of electron 326.0000001 magnetization
augmentation part 9.2009145 magnetization
Broyden mixing:
rms(total) = 0.44607E-02 rms(broyden)= 0.44480E-02
rms(prec ) = 0.52179E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1812
3.3123 2.5295 1.9682 1.1578 1.1578 1.0068 1.0068 0.8587 0.8587 0.7535
0.7535 0.6385 0.6385 0.4266 0.6509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.90096085
-Hartree energ DENC = -38315.34264846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.96075481
PAW double counting = 34725.74209774 -34056.19314620
entropy T*S EENTRO = -0.03757119
eigenvalues EBANDS = -2589.17395931
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26163755 eV
energy without entropy = -445.22406636 energy(sigma->0) = -445.24911382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.7145623E-03 (-0.2307914E-04)
number of electron 326.0000001 magnetization
augmentation part 9.2072337 magnetization
Broyden mixing:
rms(total) = 0.13041E-01 rms(broyden)= 0.12952E-01
rms(prec ) = 0.15006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2267
3.5415 2.4434 2.1188 1.6062 1.1367 1.1367 1.0365 1.0365 0.8612 0.8612
0.7546 0.7546 0.6260 0.6260 0.4266 0.6602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.90096085
-Hartree energ DENC = -38315.22512997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95273694
PAW double counting = 34721.62806984 -34052.07430831
entropy T*S EENTRO = -0.04078173
eigenvalues EBANDS = -2589.28577394
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26235211 eV
energy without entropy = -445.22157038 energy(sigma->0) = -445.24875820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1093450E-02 (-0.2565607E-04)
number of electron 326.0000001 magnetization
augmentation part 9.2075161 magnetization
Broyden mixing:
rms(total) = 0.13183E-01 rms(broyden)= 0.13180E-01
rms(prec ) = 0.15066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3019
4.4580 2.9302 2.3857 1.5624 1.2695 1.2695 0.9560 0.9560 0.8958 0.8958
0.7442 0.7442 0.6323 0.6323 0.4266 0.6868 0.6868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.90096085
-Hartree energ DENC = -38315.12128448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95390078
PAW double counting = 34725.61927089 -34056.06564792
entropy T*S EENTRO = -0.04064775
eigenvalues EBANDS = -2589.39187212
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26344556 eV
energy without entropy = -445.22279780 energy(sigma->0) = -445.24989631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.3327847E-03 (-0.8584165E-05)
number of electron 326.0000001 magnetization
augmentation part 9.2040035 magnetization
Broyden mixing:
rms(total) = 0.38244E-02 rms(broyden)= 0.37202E-02
rms(prec ) = 0.41891E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3646
5.5280 3.0086 2.4502 1.5201 1.5201 1.0035 1.0035 1.1502 1.1502 0.7579
0.7579 0.8517 0.8517 0.6287 0.6287 0.4266 0.7084 0.6169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.90096085
-Hartree energ DENC = -38315.02131492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95477374
PAW double counting = 34729.55678670 -34060.00539058
entropy T*S EENTRO = -0.03863008
eigenvalues EBANDS = -2589.49283825
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26377834 eV
energy without entropy = -445.22514826 energy(sigma->0) = -445.25090165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1739064E-03 (-0.1214262E-04)
number of electron 326.0000001 magnetization
augmentation part 9.2014984 magnetization
Broyden mixing:
rms(total) = 0.41350E-02 rms(broyden)= 0.40551E-02
rms(prec ) = 0.45909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3792
6.2157 2.9660 2.4720 1.6685 1.6685 0.9868 0.9868 1.1274 1.1274 0.4266
0.7591 0.7591 0.6317 0.6317 0.7975 0.7975 0.7535 0.7535 0.6751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.90096085
-Hartree energ DENC = -38314.95272976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95647285
PAW double counting = 34731.89021207 -34062.33923236
entropy T*S EENTRO = -0.03721365
eigenvalues EBANDS = -2589.56429646
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26395225 eV
energy without entropy = -445.22673860 energy(sigma->0) = -445.25154770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.4352379E-04 (-0.1573795E-05)
number of electron 326.0000001 magnetization
augmentation part 9.2021414 magnetization
Broyden mixing:
rms(total) = 0.16501E-02 rms(broyden)= 0.16482E-02
rms(prec ) = 0.18312E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4068
6.5185 2.9436 2.5009 1.8050 1.8050 1.1890 1.1890 0.9851 0.9851 0.9481
0.9481 0.8904 0.8904 0.7613 0.7613 0.6292 0.6292 0.4266 0.6648 0.6648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.90096085
-Hartree energ DENC = -38314.92335660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95646780
PAW double counting = 34731.94391145 -34062.39212035
entropy T*S EENTRO = -0.03773698
eigenvalues EBANDS = -2589.59399615
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26399577 eV
energy without entropy = -445.22625879 energy(sigma->0) = -445.25141678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.4429078E-04 (-0.3586371E-06)
number of electron 326.0000001 magnetization
augmentation part 9.2019586 magnetization
Broyden mixing:
rms(total) = 0.18986E-02 rms(broyden)= 0.18984E-02
rms(prec ) = 0.21463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4634
7.2029 3.0754 2.4269 2.1463 2.1463 1.1855 1.1855 0.9822 0.9822 1.1163
1.1163 0.8795 0.8795 0.7628 0.7628 0.6300 0.6300 0.4266 0.8199 0.6868
0.6868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.90096085
-Hartree energ DENC = -38314.87177357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95618676
PAW double counting = 34731.77628697 -34062.22405995
entropy T*S EENTRO = -0.03764334
eigenvalues EBANDS = -2589.64587200
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26404006 eV
energy without entropy = -445.22639672 energy(sigma->0) = -445.25149228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.3372495E-04 (-0.5086651E-06)
number of electron 326.0000001 magnetization
augmentation part 9.2027845 magnetization
Broyden mixing:
rms(total) = 0.61902E-03 rms(broyden)= 0.58096E-03
rms(prec ) = 0.67339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
7.4312 2.7325 2.7325 2.4682 2.0758 0.9877 0.9877 1.2280 1.2280 1.2486
1.2486 0.4266 0.6299 0.6299 0.8607 0.8607 0.7645 0.7645 0.9025 0.8245
0.6836 0.6836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.90096085
-Hartree energ DENC = -38314.78862527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95388358
PAW double counting = 34730.29829449 -34060.74511755
entropy T*S EENTRO = -0.03812947
eigenvalues EBANDS = -2589.72721463
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26407379 eV
energy without entropy = -445.22594432 energy(sigma->0) = -445.25136396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1476184E-04 (-0.2085165E-06)
number of electron 326.0000001 magnetization
augmentation part 9.2027896 magnetization
Broyden mixing:
rms(total) = 0.47748E-03 rms(broyden)= 0.47676E-03
rms(prec ) = 0.53784E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4743
7.5716 2.8184 2.8184 2.6383 1.7682 1.5102 1.5102 0.9902 0.9902 1.1346
1.1346 1.0951 0.8640 0.8640 0.7626 0.7626 0.6299 0.6299 0.4266 0.8172
0.8029 0.6848 0.6848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.90096085
-Hartree energ DENC = -38314.75165609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95352613
PAW double counting = 34730.12769443 -34060.57446018
entropy T*S EENTRO = -0.03809169
eigenvalues EBANDS = -2589.76393620
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26408855 eV
energy without entropy = -445.22599686 energy(sigma->0) = -445.25139132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.7939136E-05 (-0.1089935E-06)
number of electron 326.0000001 magnetization
augmentation part 9.2027896 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23616.90096085
-Hartree energ DENC = -38314.73148744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95371514
PAW double counting = 34730.34661384 -34060.79364791
entropy T*S EENTRO = -0.03796965
eigenvalues EBANDS = -2589.78415552
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.26409649 eV
energy without entropy = -445.22612684 energy(sigma->0) = -445.25143994
--------------------------------------------------------------------------------------------------------
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 -89.7066 2 -89.7344 3 -89.7022 4 -89.7046 5 -89.8600
6 -89.8434 7 -89.5664 8 -90.0538 9 -89.5790 10 -90.0463
11 -90.6426 12 -89.6788 13 -89.7183 14 -89.7000 15 -89.7950
16 -89.8210 17 -89.8608 18 -89.6928 19 -90.0409 20 -89.7390
21 -90.0553 22 -89.7043 23 -89.7648 24 -89.7068 25 -89.7033
26 -89.9311 27 -89.8362 28 -89.5453 29 -90.0611 30 -89.5776
31 -90.0474 32 -89.6903 33 -89.7201 34 -89.6875 35 -89.7651
36 -89.7984 37 -89.9960 38 -89.7358 39 -90.0412 40 -89.7329
41 -90.0516 42 -90.5995 43 -76.4444 44 -76.6119 45 -76.8445
46 -76.8408 47 -76.5647 48 -76.3214 49 -76.8420 50 -76.8482
51 -76.4271 52 -76.6093 53 -76.8342 54 -76.8397 55 -76.6218
56 -76.6576 57 -76.8424 58 -76.8374 59 -39.8184 60 -40.1474
61 -40.1770 62 -39.7504 63 -40.0840 64 -40.1746 65 -40.1537
66 -40.2424 67 -39.7594 68 -40.1584 69 -40.1743 70 -39.8070
71 -40.1764 72 -40.1448 73 -38.2473 74 -69.3089 75 -80.8324
76 -80.2378 77 -80.6704 78 -80.6822 79 -78.1881 80 -80.1394
E-fermi : -0.7236 XC(G=0): -5.5290 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2209 2.00000
2 -24.9879 2.00000
3 -24.6783 2.00000
4 -24.2971 2.00000
5 -23.5223 2.00000
6 -22.5441 2.00000
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23 -15.8005 2.00000
24 -12.2225 2.00000
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134 -3.3030 2.00000
135 -3.2942 2.00000
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139 -2.5116 2.00000
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142 -2.3800 2.00000
143 -2.3308 2.00000
144 -2.2880 2.00000
145 -2.2165 2.00000
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149 -2.1119 2.00000
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160 -1.3121 2.00026
161 -1.0354 2.04993
162 -0.8263 1.75482
163 -0.6742 0.59566
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166 0.7671 -0.00000
167 0.7727 -0.00000
168 0.8290 -0.00000
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174 1.1188 -0.00000
175 1.1733 -0.00000
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178 1.5035 -0.00000
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182 1.8400 -0.00000
183 2.1985 -0.00000
184 2.2066 -0.00000
185 2.2728 -0.00000
186 2.3609 -0.00000
187 2.3845 -0.00000
188 2.4119 -0.00000
189 2.5306 -0.00000
190 2.5667 -0.00000
191 2.5999 -0.00000
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200 3.2362 -0.00000
201 3.2963 -0.00000
202 3.3132 -0.00000
203 3.3289 -0.00000
204 3.3492 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -24.9889 2.00000
3 -24.6782 2.00000
4 -24.2961 2.00000
5 -23.5216 2.00000
6 -22.5431 2.00000
7 -21.4231 2.00000
8 -21.4195 2.00000
9 -21.3890 2.00000
10 -21.3862 2.00000
11 -21.2532 2.00000
12 -21.2299 2.00000
13 -20.7405 2.00000
14 -20.7300 2.00000
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16 -20.6914 2.00000
17 -20.6869 2.00000
18 -20.6763 2.00000
19 -20.5075 2.00000
20 -20.4896 2.00000
21 -20.4324 2.00000
22 -20.4004 2.00000
23 -15.7996 2.00000
24 -11.6981 2.00000
25 -11.6851 2.00000
26 -11.0770 2.00000
27 -11.0613 2.00000
28 -10.8724 2.00000
29 -10.8097 2.00000
30 -10.6897 2.00000
31 -10.6749 2.00000
32 -10.6464 2.00000
33 -10.5161 2.00000
34 -10.4235 2.00000
35 -10.3989 2.00000
36 -10.2446 2.00000
37 -10.1638 2.00000
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39 -10.1286 2.00000
40 -9.6777 2.00000
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42 -9.5666 2.00000
43 -9.4538 2.00000
44 -9.4273 2.00000
45 -9.3247 2.00000
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48 -9.2357 2.00000
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50 -8.6680 2.00000
51 -8.5451 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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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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total augmentation occupancy 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 29741.59015-35419.65225 29294.89715 124.34809 33.32395 73.17446
Hartree 34156.68362-29078.72396 33236.72438 51.13019 34.39118 54.72571
E(xc) -1328.31074 -1329.71601 -1327.52690 0.33471 -0.08311 -0.05170
Local -68159.84893 60230.69551-66750.87767 -172.78598 -73.13667 -132.91453
n-local 894.07388 905.54385 909.77125 -0.59523 0.09894 2.22517
augment -22.87946 -20.01589 -24.65939 -0.46320 0.14968 1.09872
Kinetic 4569.79441 4548.34168 4499.81531 -3.70707 4.85792 0.46908
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.3404144 -18.9704161 -17.2992237 -1.7384905 -0.3981072 -1.2730946
in kB -3.3063419 -14.4508509 -13.1778081 -1.3243077 -0.3032610 -0.9697889
external PRESSURE = -10.3116670 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
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.413E+02 0.109E+03 0.302E+02 0.466E+02 -.110E+03 -.349E+02 -.528E+01 0.878E+00 0.464E+01 0.123E-03 0.314E-04 -.968E-04
-.327E+02 -.119E+03 0.261E+02 0.376E+02 0.126E+03 -.268E+02 -.508E+01 -.614E+01 0.595E+00 -.705E-04 0.286E-03 0.120E-03
0.364E+02 -.814E+02 0.307E+02 -.415E+02 0.822E+02 -.351E+02 0.507E+01 -.815E+00 0.443E+01 0.563E-05 0.261E-03 0.122E-03
-.413E+02 0.110E+03 -.310E+02 0.466E+02 -.111E+03 0.357E+02 -.528E+01 0.827E+00 -.468E+01 0.944E-04 0.257E-04 0.339E-04
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.530E+01 0.864E+00 0.470E+01 0.936E-04 -.115E-03 -.670E-04
0.348E+02 -.848E+02 -.334E+02 -.399E+02 0.858E+02 0.379E+02 0.504E+01 -.994E+00 -.451E+01 -.103E-03 0.233E-03 0.105E-03
-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.842E+00 -.470E+01 0.748E-04 -.109E-03 0.890E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.831E+00 0.466E+01 0.102E-03 0.328E-04 -.886E-04
0.464E+01 -.538E+02 -.275E+01 -.445E+01 0.462E+02 0.219E+01 -.212E+00 0.743E+01 0.631E+00 0.104E-03 -.704E-03 -.151E-03
0.543E+02 -.548E+03 -.101E+03 -.613E+02 0.562E+03 0.106E+03 0.680E+01 -.131E+02 -.374E+01 0.113E-02 0.741E-04 -.122E-02
-.220E+03 -.796E+03 -.734E+02 0.264E+03 0.813E+03 0.655E+02 -.443E+02 -.162E+02 0.783E+01 -.230E-02 0.852E-03 -.216E-02
0.900E+02 -.802E+03 0.360E+03 -.999E+02 0.815E+03 -.404E+03 0.981E+01 -.132E+02 0.440E+02 0.209E-02 0.806E-03 0.298E-02
0.470E+02 -.800E+03 -.333E+03 -.591E+02 0.817E+03 0.377E+03 0.121E+02 -.169E+02 -.438E+02 -.138E-02 0.961E-03 -.356E-02
0.202E+03 -.747E+03 -.163E+02 -.235E+03 0.757E+03 0.286E+02 0.333E+02 -.960E+01 -.123E+02 0.230E-02 0.141E-02 0.126E-02
0.250E+02 -.841E+03 -.440E+02 -.264E+02 0.890E+03 0.482E+02 0.139E+01 -.486E+02 -.415E+01 0.333E-03 -.359E-02 -.682E-03
-.229E+03 -.802E+03 0.264E+03 0.250E+03 0.813E+03 -.274E+03 -.205E+02 -.111E+02 0.932E+01 -.305E-02 -.238E-03 0.624E-02
-----------------------------------------------------------------------------------------------
-.765E+02 0.538E+02 0.392E+02 -.142E-12 0.796E-12 0.114E-12 0.766E+02 -.538E+02 -.391E+02 0.156E-02 0.382E-01 0.295E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50652 7.79111 0.68070 0.002007 -0.007919 0.008169
6.51104 9.75603 4.81695 0.010165 -0.000493 0.015258
0.75873 7.78437 2.08780 0.004148 0.004987 0.002925
0.75864 9.71200 3.44172 0.013754 0.000153 -0.002825
6.56989 13.71791 4.74003 0.036929 0.019505 0.000159
0.79834 13.62267 3.33029 -0.008442 0.040880 -0.002953
6.50176 11.62033 0.71607 0.046210 0.002125 -0.005151
6.47861 5.81769 4.79112 -0.001457 -0.002724 0.003780
0.76399 11.61611 2.08756 0.020816 0.028624 0.060360
0.72988 5.79891 3.40143 -0.000101 -0.003554 -0.002173
2.59320 16.73909 5.63095 0.389981 0.066958 -0.226726
6.50994 7.79960 6.12219 0.000674 0.001421 0.001132
6.50933 9.73208 10.17808 0.007756 -0.010089 0.001534
0.76103 7.82411 7.52337 0.006121 0.018058 -0.002958
0.76668 9.80998 8.81088 0.009343 0.034320 -0.038175
6.51930 13.60347 10.29068 -0.050506 0.040996 -0.005330
0.77294 13.72653 8.92993 0.061689 0.219421 0.023666
6.52069 11.75540 6.08110 0.004136 -0.021621 0.050964
6.47874 5.79904 10.21481 -0.000980 -0.003033 0.003323
0.76744 11.80498 7.49806 0.010118 0.003402 -0.022097
0.73252 5.82579 8.83217 0.000598 -0.000451 -0.000502
2.67519 7.79105 0.68145 -0.001545 0.000770 0.002922
2.67863 9.75771 4.80902 -0.011633 0.079353 0.055432
4.59123 7.79435 2.08759 -0.000920 -0.007042 -0.003391
4.59894 9.71787 3.44760 -0.012992 0.021945 -0.011607
2.72175 13.71887 4.70131 0.003496 -0.044383 -0.060032
4.64771 13.67034 3.36280 0.064169 -0.032980 -0.080726
2.69995 11.61932 0.73521 -0.008274 -0.031880 0.002943
2.64570 5.81203 4.78908 0.003075 0.010079 0.001548
4.61140 11.64714 2.12917 0.013769 0.000265 -0.018139
4.56261 5.80835 3.40238 0.000942 -0.012282 0.002868
2.67333 7.79678 6.11976 0.002936 0.042950 -0.010750
2.68508 9.73661 10.18475 -0.003418 -0.015136 0.000795
4.59106 7.80961 7.51614 -0.003804 -0.002803 -0.001612
4.59658 9.78618 8.80315 -0.009042 -0.008387 0.003549
2.68153 13.59479 10.31277 0.053682 -0.003594 0.020297
4.58984 13.67485 8.92343 -0.002138 -0.071936 0.074801
2.68670 11.76775 6.08765 -0.006175 0.027005 0.013896
2.64815 5.79868 10.21614 0.003456 -0.002942 0.002374
4.60530 11.76691 7.49603 -0.023623 0.015194 -0.023413
4.56296 5.81690 8.82991 -0.000225 -0.005414 -0.002395
4.58733 16.71121 8.06567 -0.015436 0.054027 0.113302
2.77996 15.10365 5.57959 0.055003 -0.111505 0.135264
0.85927 14.93209 2.27680 -0.012014 -0.014795 0.000842
2.56313 4.50910 5.85919 0.003959 0.014414 0.000123
0.64485 4.48839 2.34064 0.003999 0.001288 0.001446
2.79028 14.91867 0.50422 -0.013170 -0.037624 0.005269
0.98163 15.27402 8.41085 0.018429 -0.042912 -0.235227
2.56195 4.49273 0.44472 0.003443 0.001863 -0.000208
0.64749 4.54241 7.73935 0.003430 0.002457 0.000602
6.60820 15.00350 5.78687 0.116482 0.008379 0.005029
4.70943 14.96943 2.29843 0.010403 -0.024361 -0.017368
6.39282 4.51667 5.86316 0.003246 0.000824 -0.001978
4.47944 4.49921 2.33993 0.001827 -0.000626 -0.001507
6.60329 14.93654 0.47531 -0.018707 -0.005674 0.021831
4.57632 15.08452 8.07392 -0.001452 -0.072243 -0.047880
6.39437 4.49315 0.44327 0.002545 0.000874 -0.000763
4.47790 4.52829 7.74326 0.004935 0.000884 0.000463
0.09491 15.03610 1.62471 -0.009838 -0.022112 0.008708
7.15297 4.43579 6.51600 -0.001265 -0.000402 -0.002020
1.40350 4.40037 1.68864 -0.000851 -0.000198 -0.000081
2.01860 15.03808 1.14660 0.009370 0.023957 0.003757
0.55096 15.80029 7.70072 0.054822 -0.247882 0.247428
7.15266 4.40388 1.09572 -0.000601 -0.000433 -0.002175
1.41005 4.44966 7.09083 -0.000909 0.000714 0.000461
7.24974 15.74218 5.68897 -0.144384 -0.016764 -0.111763
3.94004 15.05406 1.64550 0.003371 0.006378 0.033298
3.32241 4.42423 6.51213 0.001181 0.004105 -0.002117
5.23773 4.40964 1.68764 -0.000789 0.000593 0.000166
5.84537 15.04719 1.13513 -0.013087 0.011216 -0.003667
3.32067 4.40613 1.09692 -0.001086 -0.000735 -0.000900
5.23918 4.44228 7.09218 0.000357 -0.003478 -0.000306
3.35635 19.03210 7.08687 -0.021673 -0.161725 0.077085
3.44722 17.39072 6.98088 -0.211666 0.164836 0.444262
6.08009 17.19440 7.79922 0.003682 0.040247 -0.124325
2.24183 17.16796 4.12955 -0.098555 0.266160 -0.182114
4.19995 17.22808 9.51954 -0.058350 0.004469 0.159114
1.04087 16.89978 6.20540 -0.048547 -0.075869 0.000797
3.32755 19.99164 7.16810 -0.032952 0.460303 0.025948
4.34694 17.50508 5.30709 -0.219843 -0.618398 -0.382540
-----------------------------------------------------------------------------------
total drift: 0.068403 0.003248 0.090430
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.2640964888 eV
energy without entropy= -445.2261268364 energy(sigma->0) = -445.25143994
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.925 0.057 1.706
2 0.723 0.929 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.705 0.922 0.163 1.789
6 0.710 0.924 0.152 1.785
7 0.726 0.941 0.060 1.726
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.148 1.771
11 0.603 0.907 0.471 1.981
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.725 0.923 0.057 1.705
15 0.724 0.917 0.060 1.700
16 0.712 0.925 0.152 1.789
17 0.705 0.916 0.170 1.791
18 0.726 0.920 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.912 0.054 1.692
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.922 0.060 1.706
24 0.724 0.925 0.057 1.706
25 0.723 0.934 0.063 1.719
26 0.703 0.920 0.172 1.795
27 0.711 0.923 0.152 1.786
28 0.726 0.942 0.060 1.727
29 0.706 0.914 0.148 1.769
30 0.726 0.936 0.059 1.721
31 0.706 0.916 0.148 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.712 0.926 0.152 1.790
37 0.705 0.915 0.167 1.787
38 0.725 0.914 0.055 1.694
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.148 1.770
42 0.628 0.961 0.494 2.083
43 1.236 2.974 0.005 4.215
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.935 0.009 4.192
48 1.241 2.946 0.009 4.197
49 1.247 2.931 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.940 0.010 4.194
52 1.247 2.934 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.934 0.009 4.191
56 1.236 2.976 0.005 4.218
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.144 0.006 0.000 0.150
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.137 0.007 0.001 0.145
74 1.027 2.031 0.008 3.067
75 1.474 3.751 0.006 5.231
76 1.474 3.754 0.006 5.234
77 1.475 3.749 0.006 5.230
78 1.471 3.753 0.004 5.228
79 1.471 3.751 0.007 5.229
80 1.493 3.635 0.003 5.131
--------------------------------------------------
tot 61.82 110.35 5.02 177.19
total amount of memory used by VASP MPI-rank0 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. 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): 790.272
User time (sec): 788.477
System time (sec): 1.796
Elapsed time (sec): 790.345
Maximum memory used (kb): 1589624.
Average memory used (kb): N/A
Minor page faults: 177205
Major page faults: 0
Voluntary context switches: 8498