iterations/neb0_image09_iter71_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 2024.09.20 00:04:38
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 0.850 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.100 0.308 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 23 2.35 2 2.35 3 2.36
5 0.861 0.542 0.439- 51 1.63 6 2.37 18 2.38 27 2.39
6 0.105 0.538 0.305- 44 1.68 9 2.35 5 2.37 26 2.38
7 0.849 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 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 2.35 28 2.36 7 2.36
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.354 0.660 0.518- 76 1.62 80 1.69 43 1.71 74 1.73 78 1.79
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.938- 7 2.34 35 2.35 15 2.36 1 2.36
14 0.100 0.310 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.104 0.544 0.821- 48 1.61 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.561- 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 0.691- 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 0.350 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.35 38 2.36
24 0.600 0.308 0.193- 25 2.36 22 2.38 1 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 0.354 0.541 0.435- 43 1.61 6 2.38 38 2.38 27 2.38
27 0.609 0.541 0.310- 52 1.67 26 2.38 30 2.38 5 2.39
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.460 0.198- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.939- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.353 0.537 0.954- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.600 0.542 0.819- 56 1.62 40 2.39 36 2.39 16 2.40
38 0.351 0.464 0.561- 23 2.36 26 2.38 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.587 0.663 0.746- 75 1.59 77 1.60 56 1.67 74 1.68
43 0.341 0.592 0.524- 26 1.61 11 1.71
44 0.113 0.590 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.111 0.604 0.779- 63 1.00 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.875 0.591 0.539- 66 0.99 5 1.63
52 0.617 0.591 0.209- 67 1.01 27 1.67
53 0.835 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.045- 70 1.02 16 1.67
56 0.592 0.597 0.745- 37 1.62 42 1.67
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.012 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.184 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.01
63 0.114 0.625 0.700- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.947 0.623 0.529- 51 0.99
67 0.515 0.596 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.433 0.754 0.656- 79 0.99
74 0.440 0.689 0.648- 42 1.68 11 1.73
75 0.782 0.682 0.718- 42 1.59
76 0.265 0.684 0.394- 11 1.62
77 0.548 0.679 0.886- 42 1.60
78 0.140 0.661 0.584- 11 1.79
79 0.437 0.793 0.659- 73 0.99
80 0.554 0.659 0.452- 11 1.69
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)
0.849709090 0.307902800 0.062676440
0.850134190 0.385257230 0.444539240
0.099653450 0.307615960 0.192800420
0.099971770 0.383585150 0.318280920
0.861436240 0.542371160 0.439343290
0.105258200 0.537984310 0.304736530
0.849451640 0.458874480 0.065676480
0.845877710 0.229871710 0.442291180
0.100117330 0.458641630 0.192925640
0.095714060 0.229128610 0.313733630
0.353680980 0.659522090 0.517578980
0.850100300 0.308123490 0.565187240
0.850199540 0.384446600 0.938286710
0.100092300 0.309548020 0.694410200
0.100805780 0.388260480 0.812243690
0.852007790 0.537815350 0.951173320
0.103518090 0.543643860 0.820881160
0.851235170 0.464292830 0.560785500
0.846065410 0.229204800 0.942594040
0.101310540 0.466945620 0.690743200
0.096316360 0.230449090 0.814888570
0.349534620 0.307836210 0.062736740
0.350105970 0.385389380 0.444195120
0.599552050 0.308069890 0.192708550
0.600314260 0.384042020 0.318469500
0.354173580 0.541378260 0.435457050
0.609263420 0.541181280 0.310190670
0.353417700 0.458619180 0.068472430
0.345603350 0.229861670 0.442095220
0.603392180 0.460495750 0.197520950
0.595798040 0.229546130 0.313870480
0.349225210 0.308185220 0.564520380
0.350610790 0.384588100 0.939410100
0.599283520 0.308725680 0.693536940
0.599998970 0.386863750 0.812232310
0.353452720 0.536957420 0.953845650
0.600028200 0.541710470 0.819341160
0.351375870 0.464296150 0.560718200
0.346244550 0.229166710 0.942754200
0.600995260 0.465133680 0.691084000
0.595994430 0.229935770 0.814606300
0.587060960 0.663052740 0.745938890
0.341374500 0.592324050 0.524038460
0.112678520 0.589639480 0.208358290
0.334856710 0.178382460 0.540540790
0.084644980 0.177414390 0.215960810
0.363927100 0.589212460 0.047207990
0.111358120 0.604432740 0.778802860
0.334850320 0.177679160 0.041102700
0.084966220 0.179878910 0.713964800
0.875296700 0.590608170 0.538891410
0.617439270 0.591114420 0.209410230
0.834684280 0.178409380 0.540785380
0.585016030 0.177891370 0.215875030
0.861161010 0.590099260 0.044666000
0.592185820 0.597245630 0.744982940
0.834894010 0.177676050 0.040858840
0.584902610 0.179094850 0.714411370
0.012038920 0.594183620 0.148943420
0.933810290 0.175207670 0.601052440
0.183634810 0.173831890 0.155828260
0.263257750 0.594244720 0.106799200
0.114179430 0.625495090 0.700272010
0.933897290 0.173989080 0.100952160
0.184532440 0.176004720 0.654240140
0.947051050 0.622726240 0.528877300
0.514744450 0.595656950 0.151960600
0.434055770 0.174815420 0.600568010
0.683993100 0.174298100 0.155717100
0.761713030 0.594745710 0.105927510
0.433885810 0.174136560 0.101221970
0.684222430 0.175486530 0.654394440
0.433079100 0.754020640 0.655967660
0.439589590 0.688668680 0.648116840
0.781888210 0.681645660 0.717978290
0.265326770 0.683802010 0.394305780
0.547732840 0.678617580 0.886220570
0.139848780 0.660714110 0.584465640
0.437043190 0.793030240 0.659426880
0.554199830 0.659489600 0.451676030
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)
0.84970909 0.30790280 0.06267644
0.85013419 0.38525723 0.44453924
0.09965345 0.30761596 0.19280042
0.09997177 0.38358515 0.31828092
0.86143624 0.54237116 0.43934329
0.10525820 0.53798431 0.30473653
0.84945164 0.45887448 0.06567648
0.84587771 0.22987171 0.44229118
0.10011733 0.45864163 0.19292564
0.09571406 0.22912861 0.31373363
0.35368098 0.65952209 0.51757898
0.85010030 0.30812349 0.56518724
0.85019954 0.38444660 0.93828671
0.10009230 0.30954802 0.69441020
0.10080578 0.38826048 0.81224369
0.85200779 0.53781535 0.95117332
0.10351809 0.54364386 0.82088116
0.85123517 0.46429283 0.56078550
0.84606541 0.22920480 0.94259404
0.10131054 0.46694562 0.69074320
0.09631636 0.23044909 0.81488857
0.34953462 0.30783621 0.06273674
0.35010597 0.38538938 0.44419512
0.59955205 0.30806989 0.19270855
0.60031426 0.38404202 0.31846950
0.35417358 0.54137826 0.43545705
0.60926342 0.54118128 0.31019067
0.35341770 0.45861918 0.06847243
0.34560335 0.22986167 0.44209522
0.60339218 0.46049575 0.19752095
0.59579804 0.22954613 0.31387048
0.34922521 0.30818522 0.56452038
0.35061079 0.38458810 0.93941010
0.59928352 0.30872568 0.69353694
0.59999897 0.38686375 0.81223231
0.35345272 0.53695742 0.95384565
0.60002820 0.54171047 0.81934116
0.35137587 0.46429615 0.56071820
0.34624455 0.22916671 0.94275420
0.60099526 0.46513368 0.69108400
0.59599443 0.22993577 0.81460630
0.58706096 0.66305274 0.74593889
0.34137450 0.59232405 0.52403846
0.11267852 0.58963948 0.20835829
0.33485671 0.17838246 0.54054079
0.08464498 0.17741439 0.21596081
0.36392710 0.58921246 0.04720799
0.11135812 0.60443274 0.77880286
0.33485032 0.17767916 0.04110270
0.08496622 0.17987891 0.71396480
0.87529670 0.59060817 0.53889141
0.61743927 0.59111442 0.20941023
0.83468428 0.17840938 0.54078538
0.58501603 0.17789137 0.21587503
0.86116101 0.59009926 0.04466600
0.59218582 0.59724563 0.74498294
0.83489401 0.17767605 0.04085884
0.58490261 0.17909485 0.71441137
0.01203892 0.59418362 0.14894342
0.93381029 0.17520767 0.60105244
0.18363481 0.17383189 0.15582826
0.26325775 0.59424472 0.10679920
0.11417943 0.62549509 0.70027201
0.93389729 0.17398908 0.10095216
0.18453244 0.17600472 0.65424014
0.94705105 0.62272624 0.52887730
0.51474445 0.59565695 0.15196060
0.43405577 0.17481542 0.60056801
0.68399310 0.17429810 0.15571710
0.76171303 0.59474571 0.10592751
0.43388581 0.17413656 0.10122197
0.68422243 0.17548653 0.65439444
0.43307910 0.75402064 0.65596766
0.43958959 0.68866868 0.64811684
0.78188821 0.68164566 0.71797829
0.26532677 0.68380201 0.39430578
0.54773284 0.67861758 0.88622057
0.13984878 0.66071411 0.58446564
0.43704319 0.79303024 0.65942688
0.55419983 0.65948960 0.45167603
position of ions in cartesian coordinates (Angst):
6.51140573 7.79800789 0.67924088
6.51466331 9.75710166 4.81758732
0.76365435 7.79074333 2.08942828
0.76609367 9.71475423 3.44929308
6.60127205 13.73620047 4.76127746
0.80660411 13.62509823 3.30250901
6.50943286 11.62154686 0.71175309
6.48204548 5.82177690 4.79322451
0.76720911 11.61564965 2.09078532
0.73346641 5.80295700 3.40001292
2.71029272 16.70318836 5.60913798
6.51440361 7.80359713 6.12508107
6.51516409 9.73657148 10.16845703
0.76701730 7.83967506 7.52550388
0.77248477 9.83316257 8.80249605
6.52902090 13.62081912 10.30811257
0.79326948 13.76843313 8.89610256
6.52310023 11.75877307 6.07737827
6.48348384 5.80488661 10.21513669
0.77635280 11.82595816 7.48576365
0.73808190 5.83639974 8.83115930
2.67851875 7.79632142 0.67989436
2.68289706 9.76044852 4.81385801
4.59442731 7.80223965 2.08843266
4.60026821 9.72632501 3.45133677
2.71406756 13.71105409 4.71916127
4.66884651 13.70606533 3.36161694
2.70827518 11.61508108 0.74205353
2.64839303 5.82152263 4.79110084
4.62385461 11.66260746 2.14058589
4.56565996 5.81353120 3.40149600
2.67614771 7.80516052 6.11785413
2.68676554 9.74015514 10.18063150
4.59236954 7.81884832 7.51604014
4.59785211 9.79778871 8.80237272
2.70854354 13.59909101 10.33707331
4.59807610 13.71946771 8.87941318
2.69262843 11.75885715 6.07664892
2.65330661 5.80392193 10.21687238
4.60548678 11.78006861 7.48945699
4.56716492 5.82339930 8.82810027
4.49870684 16.79260630 8.08393370
2.61598693 15.00131736 5.67914104
0.86346677 14.93332740 2.25803296
2.56604045 4.51774986 5.85798108
0.64864295 4.49323232 2.34042345
2.78880976 14.92251260 0.51160526
0.85334841 15.30798446 8.44008908
2.56599149 4.49993794 0.44544065
0.65110464 4.55564925 7.73742217
6.70748614 14.95786064 5.84010632
4.73149887 14.97068202 2.26943311
6.39626911 4.51843164 5.86063177
4.48303634 4.50531241 2.33949383
6.59916294 14.94497188 0.48405706
4.53797916 15.12596227 8.07357382
6.39787629 4.49985918 0.44279787
4.48216719 4.53579199 7.74226176
0.09225545 15.04841320 1.61413857
7.15588163 4.43734449 6.51376157
1.40721191 4.40250121 1.68875137
2.01737046 15.04996063 1.15741070
0.87496839 15.84141375 7.58902984
7.15654832 4.40648224 1.09404481
1.41409054 4.45753074 7.09017050
7.25734690 15.77128930 5.73158081
3.94453819 15.08572705 1.64683653
3.32621277 4.42741029 6.50851167
5.24150752 4.41430854 1.68754670
5.83708312 15.06264880 1.14796397
3.32491035 4.41021735 1.09696881
5.24326490 4.44440696 7.09184269
3.31872845 19.09647753 7.10889208
3.36861899 17.44136072 7.02381071
5.99168754 17.26349431 7.78091740
2.03322557 17.31810647 4.27319426
4.19733153 17.18680455 9.60420273
1.07167519 16.73337769 6.33400610
3.34910567 20.08444246 7.14638055
4.24688872 16.70236551 4.89493057
--------------------------------------------------------------------------------------------------------
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 2353
Maximum index for augmentation-charges 4210 (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 : 1704
total energy-change (2. order) : 0.2096694E+04 (-0.1161101E+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 = 24071.63319901
-Hartree energ DENC = -38246.08154892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.22883598
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00492171
eigenvalues EBANDS = -539.17829413
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.69446654 eV
energy without entropy = 2096.68954483 energy(sigma->0) = 2096.69282597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2236193E+04 (-0.2143905E+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 = 24071.63319901
-Hartree energ DENC = -38246.08154892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.22883598
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02050589
eigenvalues EBANDS = -2775.38674851
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.49840367 eV
energy without entropy = -139.51890956 energy(sigma->0) = -139.50523896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3264667E+03 (-0.3229383E+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 = 24071.63319901
-Hartree energ DENC = -38246.08154892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.22883598
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01462574
eigenvalues EBANDS = -3101.81833247
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.96511925 eV
energy without entropy = -465.95049351 energy(sigma->0) = -465.96024401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1327198E+02 (-0.1321513E+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 = 24071.63319901
-Hartree energ DENC = -38246.08154892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.22883598
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01616577
eigenvalues EBANDS = -3115.08877081
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.23709762 eV
energy without entropy = -479.22093185 energy(sigma->0) = -479.23170903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4782789E+00 (-0.4780132E+00)
number of electron 325.9999870 magnetization
augmentation part 12.2037735 magnetization
Broyden mixing:
rms(total) = 0.42739E+01 rms(broyden)= 0.42705E+01
rms(prec ) = 0.44565E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24071.63319901
-Hartree energ DENC = -38246.08154892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.22883598
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01625913
eigenvalues EBANDS = -3115.56695633
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.71537650 eV
energy without entropy = -479.69911737 energy(sigma->0) = -479.70995679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.3267037E+02 (-0.1430570E+02)
number of electron 325.9999883 magnetization
augmentation part 9.4444853 magnetization
Broyden mixing:
rms(total) = 0.27131E+01 rms(broyden)= 0.27112E+01
rms(prec ) = 0.27747E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9087
0.9087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24071.63319901
-Hartree energ DENC = -38651.33875478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.45429704
PAW double counting = 19906.24069417 -19237.25452999
entropy T*S EENTRO = 0.01790048
eigenvalues EBANDS = -2697.67968769
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.04500757 eV
energy without entropy = -447.06290804 energy(sigma->0) = -447.05097439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2145450E+01 (-0.7781947E+01)
number of electron 325.9999899 magnetization
augmentation part 9.1018492 magnetization
Broyden mixing:
rms(total) = 0.13689E+01 rms(broyden)= 0.13671E+01
rms(prec ) = 0.14358E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9938
1.1968 0.7907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24071.63319901
-Hartree energ DENC = -38707.22052281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.46679023
PAW double counting = 26886.21495824 -26217.26171546
entropy T*S EENTRO = -0.01545133
eigenvalues EBANDS = -2647.88958953
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.19045745 eV
energy without entropy = -449.17500612 energy(sigma->0) = -449.18530701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) : 0.3030803E+01 (-0.8162797E+00)
number of electron 325.9999890 magnetization
augmentation part 9.1250709 magnetization
Broyden mixing:
rms(total) = 0.78462E+00 rms(broyden)= 0.78334E+00
rms(prec ) = 0.82264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0760
1.5472 1.1147 0.5660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24071.63319901
-Hartree energ DENC = -38715.19786167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.01080578
PAW double counting = 30822.02098568 -30152.64488758
entropy T*S EENTRO = -0.04073506
eigenvalues EBANDS = -2639.82303479
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.15965443 eV
energy without entropy = -446.11891937 energy(sigma->0) = -446.14607607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.4687140E+00 (-0.9553499E+00)
number of electron 325.9999896 magnetization
augmentation part 9.4056675 magnetization
Broyden mixing:
rms(total) = 0.43977E+00 rms(broyden)= 0.43747E+00
rms(prec ) = 0.51178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1408
2.1521 0.9639 0.9639 0.4834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24071.63319901
-Hartree energ DENC = -38736.83844311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.00488881
PAW double counting = 33399.16694547 -32729.72279568
entropy T*S EENTRO = -0.00960499
eigenvalues EBANDS = -2620.74443215
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.62836844 eV
energy without entropy = -446.61876345 energy(sigma->0) = -446.62516678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.4908338E+00 (-0.5012497E-01)
number of electron 325.9999887 magnetization
augmentation part 9.1534888 magnetization
Broyden mixing:
rms(total) = 0.50761E+00 rms(broyden)= 0.50498E+00
rms(prec ) = 0.56833E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1090
2.1828 1.0993 1.0993 0.7782 0.3856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24071.63319901
-Hartree energ DENC = -38759.77228243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49193694
PAW double counting = 34935.88807361 -34266.68645704
entropy T*S EENTRO = -0.02905905
eigenvalues EBANDS = -2599.54481984
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.13753459 eV
energy without entropy = -446.10847554 energy(sigma->0) = -446.12784824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1409108E+00 (-0.4929191E+00)
number of electron 325.9999897 magnetization
augmentation part 9.3148232 magnetization
Broyden mixing:
rms(total) = 0.40609E+00 rms(broyden)= 0.40282E+00
rms(prec ) = 0.47067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1046
2.3441 1.4045 0.9428 0.9428 0.6538 0.3398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24071.63319901
-Hartree energ DENC = -38765.25839614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79548111
PAW double counting = 34907.79141553 -34238.50694674
entropy T*S EENTRO = -0.00134657
eigenvalues EBANDS = -2594.61372579
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.27844540 eV
energy without entropy = -446.27709883 energy(sigma->0) = -446.27799654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.2885704E+00 (-0.7681079E-01)
number of electron 325.9999891 magnetization
augmentation part 9.1706541 magnetization
Broyden mixing:
rms(total) = 0.18141E+00 rms(broyden)= 0.17875E+00
rms(prec ) = 0.20150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2129
2.3263 2.3263 0.9866 0.9866 0.9346 0.6048 0.3250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24071.63319901
-Hartree energ DENC = -38764.60713760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.10051053
PAW double counting = 35007.68019322 -34338.33991944
entropy T*S EENTRO = -0.07012621
eigenvalues EBANDS = -2595.26846874
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98987503 eV
energy without entropy = -445.91974882 energy(sigma->0) = -445.96649963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1324960E-01 (-0.5016298E-01)
number of electron 325.9999895 magnetization
augmentation part 9.2794120 magnetization
Broyden mixing:
rms(total) = 0.18453E+00 rms(broyden)= 0.18345E+00
rms(prec ) = 0.21696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1552
2.4092 2.4092 0.9600 0.9600 0.8892 0.7759 0.5202 0.3178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24071.63319901
-Hartree energ DENC = -38760.84005086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88887893
PAW double counting = 34720.31321151 -34050.82661221
entropy T*S EENTRO = -0.05981838
eigenvalues EBANDS = -2598.99380684
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.00312463 eV
energy without entropy = -445.94330625 energy(sigma->0) = -445.98318517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2276272E-01 (-0.5370037E-02)
number of electron 325.9999893 magnetization
augmentation part 9.2464484 magnetization
Broyden mixing:
rms(total) = 0.35395E-01 rms(broyden)= 0.34374E-01
rms(prec ) = 0.41752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1286
2.4049 2.4049 1.1808 0.9519 0.9519 0.7309 0.7309 0.4840 0.3166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24071.63319901
-Hartree energ DENC = -38760.64584711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95781999
PAW double counting = 34686.80940633 -34017.31686023
entropy T*S EENTRO = -0.07823727
eigenvalues EBANDS = -2599.22171684
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98036192 eV
energy without entropy = -445.90212464 energy(sigma->0) = -445.95428282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.3554008E-02 (-0.2089540E-02)
number of electron 325.9999892 magnetization
augmentation part 9.2215147 magnetization
Broyden mixing:
rms(total) = 0.44992E-01 rms(broyden)= 0.44464E-01
rms(prec ) = 0.51171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1690
2.8020 2.4598 1.3482 0.9143 0.9143 0.8869 0.8869 0.6286 0.5310 0.3179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24071.63319901
-Hartree energ DENC = -38761.43025248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05118111
PAW double counting = 34703.56499573 -34034.08829856
entropy T*S EENTRO = -0.07949775
eigenvalues EBANDS = -2598.51711720
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98391592 eV
energy without entropy = -445.90441818 energy(sigma->0) = -445.95741667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1447152E-02 (-0.4779252E-03)
number of electron 325.9999892 magnetization
augmentation part 9.2311370 magnetization
Broyden mixing:
rms(total) = 0.77495E-02 rms(broyden)= 0.75674E-02
rms(prec ) = 0.11145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1902
2.7527 2.4715 1.8190 1.0087 1.0087 0.8925 0.8925 0.7002 0.7002 0.5282
0.3178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24071.63319901
-Hartree energ DENC = -38760.81927804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05006482
PAW double counting = 34653.49167887 -33983.99023241
entropy T*S EENTRO = -0.07978291
eigenvalues EBANDS = -2599.15288662
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98536307 eV
energy without entropy = -445.90558016 energy(sigma->0) = -445.95876877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.2207591E-02 (-0.1450079E-03)
number of electron 325.9999893 magnetization
augmentation part 9.2352038 magnetization
Broyden mixing:
rms(total) = 0.15941E-01 rms(broyden)= 0.15878E-01
rms(prec ) = 0.19580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2356
3.2701 2.2763 2.2763 0.9175 0.9175 0.9860 0.9860 0.9365 0.7067 0.7067
0.5297 0.3178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24071.63319901
-Hartree energ DENC = -38760.74169188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06489924
PAW double counting = 34646.24032171 -33976.74474018
entropy T*S EENTRO = -0.07922051
eigenvalues EBANDS = -2599.24221227
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98757067 eV
energy without entropy = -445.90835016 energy(sigma->0) = -445.96116383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.3751864E-02 (-0.5673786E-03)
number of electron 325.9999892 magnetization
augmentation part 9.2195833 magnetization
Broyden mixing:
rms(total) = 0.41499E-01 rms(broyden)= 0.41302E-01
rms(prec ) = 0.47797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
3.3111 2.5898 2.5898 1.3313 0.9066 0.9066 0.9704 0.9704 0.8654 0.3178
0.6534 0.6534 0.5214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24071.63319901
-Hartree energ DENC = -38760.20931982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08005802
PAW double counting = 34644.59161180 -33975.09863741
entropy T*S EENTRO = -0.07959901
eigenvalues EBANDS = -2599.79050934
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99132253 eV
energy without entropy = -445.91172352 energy(sigma->0) = -445.96478953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1006112E-02 (-0.3419380E-03)
number of electron 325.9999892 magnetization
augmentation part 9.2339742 magnetization
Broyden mixing:
rms(total) = 0.10052E-01 rms(broyden)= 0.95853E-02
rms(prec ) = 0.11459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2636
3.5283 2.5601 2.5601 1.5586 0.9011 0.9011 0.9378 0.9378 0.8490 0.8490
0.3178 0.6338 0.6338 0.5220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24071.63319901
-Hartree energ DENC = -38759.87169013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05979988
PAW double counting = 34642.04423165 -33972.54871964
entropy T*S EENTRO = -0.07937081
eigenvalues EBANDS = -2600.11165280
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99232864 eV
energy without entropy = -445.91295784 energy(sigma->0) = -445.96587171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1126198E-02 (-0.1079632E-03)
number of electron 325.9999892 magnetization
augmentation part 9.2286153 magnetization
Broyden mixing:
rms(total) = 0.13708E-01 rms(broyden)= 0.13658E-01
rms(prec ) = 0.15800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2829
3.9882 2.6954 2.3951 1.6909 0.9559 0.9559 0.9698 0.9698 0.9906 0.9906
0.3178 0.6579 0.6579 0.5324 0.4757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24071.63319901
-Hartree energ DENC = -38759.65429896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06143611
PAW double counting = 34642.61051618 -33973.11491044
entropy T*S EENTRO = -0.07977105
eigenvalues EBANDS = -2600.33149989
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99345484 eV
energy without entropy = -445.91368379 energy(sigma->0) = -445.96686449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.8568043E-03 (-0.6718626E-04)
number of electron 325.9999892 magnetization
augmentation part 9.2330593 magnetization
Broyden mixing:
rms(total) = 0.55595E-02 rms(broyden)= 0.54414E-02
rms(prec ) = 0.62725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3596
5.0771 2.8886 2.4103 1.9741 1.2489 0.8951 0.8951 0.9004 0.9004 0.3178
0.9330 0.7936 0.7936 0.6074 0.6074 0.5113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24071.63319901
-Hartree energ DENC = -38759.53398324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05932923
PAW double counting = 34642.90988040 -33973.41270981
entropy T*S EENTRO = -0.07954327
eigenvalues EBANDS = -2600.45235818
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99431164 eV
energy without entropy = -445.91476838 energy(sigma->0) = -445.96779722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.5197372E-03 (-0.1436669E-04)
number of electron 325.9999892 magnetization
augmentation part 9.2341844 magnetization
Broyden mixing:
rms(total) = 0.95939E-02 rms(broyden)= 0.95800E-02
rms(prec ) = 0.10969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3905
5.7341 2.8723 2.2636 2.2636 1.5453 0.9318 0.9318 0.8893 0.8893 0.9490
0.9490 0.3178 0.7057 0.7057 0.5169 0.5871 0.5871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24071.63319901
-Hartree energ DENC = -38759.44690700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05890600
PAW double counting = 34646.11291227 -33976.61651759
entropy T*S EENTRO = -0.07946006
eigenvalues EBANDS = -2600.53883821
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99483138 eV
energy without entropy = -445.91537132 energy(sigma->0) = -445.96834469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1422320E-03 (-0.5184363E-05)
number of electron 325.9999892 magnetization
augmentation part 9.2335710 magnetization
Broyden mixing:
rms(total) = 0.74608E-02 rms(broyden)= 0.74605E-02
rms(prec ) = 0.85708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4060
6.0968 2.8313 2.4036 2.4036 1.5126 1.0061 1.0061 0.8966 0.8966 0.9485
0.9485 0.3178 0.8413 0.7375 0.7375 0.6046 0.6046 0.5142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24071.63319901
-Hartree energ DENC = -38759.41839386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05939602
PAW double counting = 34646.98165507 -33977.48675490
entropy T*S EENTRO = -0.07950437
eigenvalues EBANDS = -2600.56644480
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99497361 eV
energy without entropy = -445.91546925 energy(sigma->0) = -445.96847216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1416827E-03 (-0.3346508E-04)
number of electron 325.9999892 magnetization
augmentation part 9.2302762 magnetization
Broyden mixing:
rms(total) = 0.63630E-02 rms(broyden)= 0.62809E-02
rms(prec ) = 0.73246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4413
6.8502 2.8138 2.5583 2.5583 1.4453 0.9964 0.9964 1.0276 1.0276 0.9220
0.9220 0.8692 0.8692 0.3178 0.7310 0.7310 0.5126 0.6182 0.6182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24071.63319901
-Hartree energ DENC = -38759.34885302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05960712
PAW double counting = 34648.07679209 -33978.58177419
entropy T*S EENTRO = -0.07973980
eigenvalues EBANDS = -2600.63622072
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99511530 eV
energy without entropy = -445.91537550 energy(sigma->0) = -445.96853536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.7994151E-04 (-0.7640513E-05)
number of electron 325.9999892 magnetization
augmentation part 9.2319527 magnetization
Broyden mixing:
rms(total) = 0.68304E-03 rms(broyden)= 0.60990E-03
rms(prec ) = 0.68959E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4544
6.9254 3.1043 2.6618 2.3051 1.6002 1.6002 0.9851 0.9851 0.8992 0.8992
0.9448 0.9448 0.8664 0.8664 0.3178 0.7234 0.7234 0.6110 0.6110 0.5125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24071.63319901
-Hartree energ DENC = -38759.34393981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05863643
PAW double counting = 34647.50881041 -33978.01343605
entropy T*S EENTRO = -0.07963584
eigenvalues EBANDS = -2600.64070360
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99519524 eV
energy without entropy = -445.91555940 energy(sigma->0) = -445.96864996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.7335988E-04 (-0.1788761E-05)
number of electron 325.9999892 magnetization
augmentation part 9.2311262 magnetization
Broyden mixing:
rms(total) = 0.25773E-02 rms(broyden)= 0.25725E-02
rms(prec ) = 0.29855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
7.2896 3.3272 2.3937 2.2420 2.2420 1.3725 1.0722 1.0722 0.9315 0.9315
0.9875 0.9875 0.3178 0.8778 0.8778 0.7602 0.7602 0.7550 0.6169 0.6169
0.5122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24071.63319901
-Hartree energ DENC = -38759.34369988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06015857
PAW double counting = 34648.52208138 -33979.02711417
entropy T*S EENTRO = -0.07967870
eigenvalues EBANDS = -2600.64208902
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99526860 eV
energy without entropy = -445.91558990 energy(sigma->0) = -445.96870903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.3005171E-04 (-0.1231164E-05)
number of electron 325.9999892 magnetization
augmentation part 9.2316785 magnetization
Broyden mixing:
rms(total) = 0.26208E-03 rms(broyden)= 0.20481E-03
rms(prec ) = 0.23314E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5105
7.4370 3.5530 2.7055 2.7055 1.8803 1.8803 1.0424 1.0424 1.1213 1.1213
0.9149 0.9149 0.3178 0.9116 0.9116 0.8123 0.8123 0.7030 0.7030 0.6144
0.6144 0.5122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24071.63319901
-Hartree energ DENC = -38759.34226934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05988731
PAW double counting = 34648.33988012 -33978.84494609
entropy T*S EENTRO = -0.07962924
eigenvalues EBANDS = -2600.64329463
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99529865 eV
energy without entropy = -445.91566941 energy(sigma->0) = -445.96875557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.2585457E-04 (-0.4099399E-06)
number of electron 325.9999892 magnetization
augmentation part 9.2318615 magnetization
Broyden mixing:
rms(total) = 0.50290E-03 rms(broyden)= 0.49860E-03
rms(prec ) = 0.56851E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4976
7.5430 3.8498 2.7108 2.5893 1.8401 1.8401 1.0673 1.0673 1.1309 1.1309
0.9260 0.9260 0.3178 0.9629 0.9629 0.8898 0.8057 0.8057 0.5122 0.6721
0.6721 0.6111 0.6111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24071.63319901
-Hartree energ DENC = -38759.32244306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05926246
PAW double counting = 34647.46054802 -33977.96535231
entropy T*S EENTRO = -0.07962959
eigenvalues EBANDS = -2600.66278324
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99532450 eV
energy without entropy = -445.91569491 energy(sigma->0) = -445.96878131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4398527E-05 (-0.6910351E-07)
number of electron 325.9999892 magnetization
augmentation part 9.2318615 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24071.63319901
-Hartree energ DENC = -38759.31735981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05923550
PAW double counting = 34647.45002935 -33977.95487765
entropy T*S EENTRO = -0.07963682
eigenvalues EBANDS = -2600.66779269
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99532890 eV
energy without entropy = -445.91569208 energy(sigma->0) = -445.96878329
--------------------------------------------------------------------------------------------------------
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 -89.9501 2 -89.9551 3 -89.9433 4 -89.9369 5 -90.0923
6 -90.1227 7 -89.8309 8 -90.2923 9 -89.8237 10 -90.2830
11 -89.7399 12 -89.9126 13 -89.9510 14 -89.9400 15 -90.0308
16 -90.2562 17 -90.1924 18 -89.9352 19 -90.2777 20 -89.9901
21 -90.2930 22 -89.9470 23 -89.9613 24 -89.9486 25 -89.9269
26 -90.0200 27 -90.1794 28 -89.8215 29 -90.2925 30 -89.8476
31 -90.2873 32 -89.9145 33 -89.9573 34 -89.9256 35 -90.0010
36 -90.2205 37 -90.3208 38 -89.9293 39 -90.2760 40 -89.9917
41 -90.2899 42 -89.9901 43 -76.0891 44 -76.8728 45 -77.0629
46 -77.0632 47 -76.8248 48 -76.2364 49 -77.0645 50 -77.0707
51 -76.3895 52 -76.8648 53 -77.0552 54 -77.0642 55 -76.8539
56 -76.5440 57 -77.0670 58 -77.0597 59 -40.0408 60 -40.3703
61 -40.3976 62 -39.9535 63 -39.2678 64 -40.3984 65 -40.3719
66 -39.9051 67 -40.0326 68 -40.3824 69 -40.3962 70 -39.9232
71 -40.3968 72 -40.3666 73 -37.3600 74 -67.8258 75 -80.1947
76 -79.4394 77 -80.2341 78 -79.5962 79 -77.7287 80 -79.0974
E-fermi : -0.9702 XC(G=0): -5.5313 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -24.1390 2.00000
3 -24.0022 2.00000
4 -23.2937 2.00000
5 -22.8885 2.00000
6 -21.9252 2.00000
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24 -12.4549 2.00000
25 -11.7590 2.00000
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29 -10.9581 2.00000
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31 -10.6432 2.00000
32 -10.5006 2.00000
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34 -10.3779 2.00000
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130 -3.5791 2.00000
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133 -3.3582 2.00000
134 -3.2987 2.00000
135 -3.2479 2.00000
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137 -2.9087 2.00000
138 -2.6969 2.00000
139 -2.6861 2.00000
140 -2.6267 2.00000
141 -2.5200 2.00000
142 -2.4404 2.00000
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144 -2.3933 2.00000
145 -2.3878 2.00000
146 -2.3317 2.00000
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149 -2.2761 2.00000
150 -2.1672 2.00000
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153 -2.0439 2.00000
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155 -1.9188 2.00000
156 -1.9122 2.00000
157 -1.8629 2.00000
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160 -1.5340 2.00050
161 -1.0950 1.86120
162 -1.0122 1.34725
163 -0.9953 1.21038
164 -0.6700 -0.05523
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166 0.5415 -0.00000
167 0.5460 -0.00000
168 0.6076 -0.00000
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174 0.8883 -0.00000
175 0.9810 -0.00000
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177 1.1358 -0.00000
178 1.2703 -0.00000
179 1.5226 -0.00000
180 1.5278 -0.00000
181 1.6205 -0.00000
182 1.6364 -0.00000
183 1.9672 -0.00000
184 1.9811 -0.00000
185 2.0374 -0.00000
186 2.1218 -0.00000
187 2.1770 -0.00000
188 2.2200 -0.00000
189 2.3074 -0.00000
190 2.3396 -0.00000
191 2.3684 -0.00000
192 2.3867 -0.00000
193 2.4402 -0.00000
194 2.4803 -0.00000
195 2.5304 -0.00000
196 2.6999 -0.00000
197 2.7125 -0.00000
198 2.7538 -0.00000
199 2.9047 -0.00000
200 2.9827 -0.00000
201 3.0719 -0.00000
202 3.0901 -0.00000
203 3.0971 -0.00000
204 3.1344 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6475 2.00000
2 -24.1380 2.00000
3 -24.0019 2.00000
4 -23.2945 2.00000
5 -22.8868 2.00000
6 -21.9242 2.00000
7 -21.6461 2.00000
8 -21.6428 2.00000
9 -21.6125 2.00000
10 -21.6100 2.00000
11 -21.5379 2.00000
12 -21.5151 2.00000
13 -20.9546 2.00000
14 -20.9525 2.00000
15 -20.9157 2.00000
16 -20.9123 2.00000
17 -20.6822 2.00000
18 -20.6786 2.00000
19 -20.6341 2.00000
20 -20.5335 2.00000
21 -20.3466 2.00000
22 -20.0875 2.00000
23 -14.8232 2.00000
24 -11.9237 2.00000
25 -11.9221 2.00000
26 -11.2799 2.00000
27 -11.2679 2.00000
28 -11.0373 2.00000
29 -11.0320 2.00000
30 -10.9177 2.00000
31 -10.9165 2.00000
32 -10.7301 2.00000
33 -10.7121 2.00000
34 -10.5998 2.00000
35 -10.5675 2.00000
36 -10.3901 2.00000
37 -10.3830 2.00000
38 -10.3498 2.00000
39 -10.3408 2.00000
40 -9.7948 2.00000
41 -9.7704 2.00000
42 -9.6560 2.00000
43 -9.6473 2.00000
44 -9.5996 2.00000
45 -9.4895 2.00000
46 -9.4839 2.00000
47 -9.4411 2.00000
48 -9.3724 2.00000
49 -9.2720 2.00000
50 -8.7601 2.00000
51 -8.7208 2.00000
52 -8.5884 2.00000
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56 -8.2777 2.00000
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61 -7.6138 2.00000
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63 -7.4250 2.00000
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66 -6.9584 2.00000
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72 -6.4163 2.00000
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80 -5.8500 2.00000
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96 -5.0662 2.00000
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100 -4.9617 2.00000
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136 -3.3006 2.00000
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143 -2.9688 2.00000
144 -2.8815 2.00000
145 -2.6459 2.00000
146 -2.5546 2.00000
147 -2.4272 2.00000
148 -2.4237 2.00000
149 -2.3128 2.00000
150 -2.2986 2.00000
151 -2.2305 2.00000
152 -2.2241 2.00000
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160 -1.8703 2.00000
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162 -1.7432 2.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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3 -24.0018 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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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 30248.26637-36028.76508 29852.06601 61.85893 44.64977 1.87687
Hartree 34657.00988-29651.32013 33753.55228 15.28878 60.61960 14.70774
E(xc) -1328.17036 -1329.78001 -1327.51728 0.29754 -0.19823 -0.25542
Local -69163.49509 61413.79086-67827.49785 -74.70722 -113.80545 -24.33417
n-local 888.56179 908.30633 908.43035 -1.16894 0.38884 4.22141
augment -22.29011 -20.88611 -24.09187 -0.29374 0.45315 0.82572
Kinetic 4568.03585 4544.78105 4503.20678 -2.24147 7.97515 2.17154
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.5250272 -19.3164379 -17.2949236 -0.9661188 0.0828340 -0.7863167
in kB -5.7322436 -14.7144355 -13.1745325 -0.7359479 0.0630994 -0.5989824
external PRESSURE = -11.2070705 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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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.417E+02 0.111E+03 -.309E+02 0.470E+02 -.112E+03 0.356E+02 -.530E+01 0.893E+00 -.470E+01 0.359E-04 0.414E-04 0.495E-04
-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.347E+02 -.528E+01 0.917E+00 0.463E+01 0.441E-04 0.197E-03 -.181E-04
-.209E+02 -.128E+03 0.276E+02 0.252E+02 0.135E+03 -.282E+02 -.428E+01 -.656E+01 0.626E+00 -.149E-03 -.651E-03 -.344E-04
0.389E+02 -.851E+02 0.297E+02 -.442E+02 0.862E+02 -.340E+02 0.527E+01 -.104E+01 0.429E+01 0.473E-05 -.394E-03 0.157E-04
-.415E+02 0.111E+03 -.310E+02 0.468E+02 -.112E+03 0.357E+02 -.530E+01 0.870E+00 -.468E+01 0.446E-04 0.192E-03 0.132E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.876E+00 0.470E+01 0.286E-04 0.372E-04 -.370E-04
0.322E+02 -.861E+02 -.307E+02 -.370E+02 0.872E+02 0.350E+02 0.481E+01 -.103E+01 -.429E+01 0.150E-03 -.390E-03 -.867E-04
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.530E+01 0.866E+00 -.470E+01 0.607E-04 0.349E-04 0.687E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.871E+00 0.465E+01 0.387E-04 0.197E-03 -.222E-04
0.697E+01 -.537E+02 -.200E+01 -.721E+01 0.475E+02 0.174E+01 0.237E+00 0.663E+01 0.252E+00 -.455E-04 0.811E-03 0.466E-04
0.314E+02 -.597E+03 -.609E+02 -.372E+02 0.611E+03 0.613E+02 0.580E+01 -.137E+02 -.514E+00 0.134E-03 -.129E-02 -.372E-03
-.210E+03 -.824E+03 -.470E+02 0.255E+03 0.839E+03 0.376E+02 -.443E+02 -.155E+02 0.937E+01 0.244E-02 -.191E-02 0.791E-03
0.125E+03 -.869E+03 0.335E+03 -.143E+03 0.887E+03 -.372E+03 0.182E+02 -.182E+02 0.368E+02 -.914E-03 -.221E-02 -.140E-02
0.383E+02 -.803E+03 -.321E+03 -.476E+02 0.817E+03 0.366E+03 0.931E+01 -.132E+02 -.444E+02 0.814E-03 -.235E-02 0.224E-02
0.190E+03 -.748E+03 -.293E+02 -.211E+03 0.758E+03 0.354E+02 0.219E+02 -.980E+01 -.601E+01 -.281E-02 -.322E-02 -.997E-03
0.915E+01 -.807E+03 -.216E+02 -.785E+01 0.853E+03 0.232E+02 -.132E+01 -.460E+02 -.160E+01 -.126E-03 0.283E-02 0.244E-03
-.237E+03 -.701E+03 0.231E+03 0.269E+03 0.704E+03 -.246E+03 -.326E+02 -.287E+01 0.152E+02 0.844E-03 -.387E-02 -.296E-02
-----------------------------------------------------------------------------------------------
-.749E+02 0.725E+02 0.354E+02 0.284E-12 -.216E-11 -.853E-13 0.749E+02 -.725E+02 -.353E+02 0.145E-02 -.350E-01 -.141E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51141 7.79801 0.67924 0.002368 0.005537 -0.000704
6.51466 9.75710 4.81759 0.000799 -0.003091 0.001993
0.76365 7.79074 2.08943 -0.003085 0.004330 0.000977
0.76609 9.71475 3.44929 -0.011872 -0.002004 -0.008762
6.60127 13.73620 4.76128 -0.018817 0.001869 -0.013140
0.80660 13.62510 3.30251 0.022054 -0.012131 0.002050
6.50943 11.62155 0.71175 -0.004526 0.007379 -0.010729
6.48205 5.82178 4.79322 0.000903 -0.000070 -0.002145
0.76721 11.61565 2.09079 0.001897 -0.001030 -0.007130
0.73347 5.80296 3.40001 -0.001849 0.006550 -0.004032
2.71029 16.70319 5.60914 -0.002033 -0.063815 0.011153
6.51440 7.80360 6.12508 -0.002042 0.001312 -0.008021
6.51516 9.73657 10.16846 -0.003754 0.003780 0.004774
0.76702 7.83968 7.52550 -0.005948 -0.003738 0.000251
0.77248 9.83316 8.80250 0.005062 -0.005580 0.006926
6.52902 13.62082 10.30811 0.011007 0.013401 -0.015685
0.79327 13.76843 8.89610 0.008679 0.005566 -0.029851
6.52310 11.75877 6.07738 0.002871 -0.009866 0.003017
6.48348 5.80489 10.21514 0.000311 0.008325 0.002788
0.77635 11.82596 7.48576 0.001074 0.010710 0.011033
0.73808 5.83640 8.83116 -0.001797 0.000346 0.003263
2.67852 7.79632 0.67989 0.005916 0.003485 0.002362
2.68290 9.76045 4.81386 0.004992 0.001044 -0.005502
4.59443 7.80224 2.08843 0.008208 0.003815 -0.003366
4.60027 9.72633 3.45134 0.017590 -0.001039 -0.014546
2.71407 13.71105 4.71916 0.020164 -0.087557 -0.054731
4.66885 13.70607 3.36162 -0.024163 -0.001065 0.021923
2.70828 11.61508 0.74205 0.013929 -0.014934 0.001006
2.64839 5.82152 4.79110 0.003701 -0.007265 -0.003070
4.62385 11.66261 2.14059 -0.000637 0.017054 0.018013
4.56566 5.81353 3.40150 0.004268 0.007861 -0.004432
2.67615 7.80516 6.11785 0.005556 -0.012714 0.003226
2.68677 9.74016 10.18063 0.009406 0.001037 -0.004189
4.59237 7.81885 7.51604 0.008530 -0.000708 0.006625
4.59785 9.79779 8.80237 0.006893 -0.005501 0.003847
2.70854 13.59909 10.33707 -0.001642 0.005453 0.007093
4.59808 13.71947 8.87941 0.006749 -0.013463 -0.002364
2.69263 11.75886 6.07665 0.006304 -0.000629 -0.011870
2.65331 5.80392 10.21687 0.002124 0.000459 -0.000514
4.60549 11.78007 7.48946 0.012293 0.014379 0.007787
4.56716 5.82340 8.82810 0.004595 0.003886 0.000687
4.49871 16.79261 8.08393 -0.021946 -0.015995 0.018336
2.61599 15.00132 5.67914 -0.074188 -0.004369 0.048774
0.86347 14.93333 2.25803 -0.006883 0.004649 -0.001308
2.56604 4.51775 5.85798 0.002143 -0.002243 0.006769
0.64864 4.49323 2.34042 0.005242 0.001190 -0.000933
2.78881 14.92251 0.51161 -0.006518 0.009988 0.016068
0.85335 15.30798 8.44009 -0.022830 -0.064792 0.068877
2.56599 4.49994 0.44544 0.003388 -0.004139 0.002843
0.65110 4.55565 7.73742 0.004127 0.003157 -0.004165
6.70749 14.95786 5.84011 0.002860 -0.007986 0.013138
4.73150 14.97068 2.26943 0.001310 0.012883 -0.006426
6.39627 4.51843 5.86063 0.003043 -0.001335 0.003386
4.48304 4.50531 2.33949 0.003849 0.003837 -0.000624
6.59916 14.94497 0.48406 0.000031 0.012928 0.005015
4.53798 15.12596 8.07357 0.033520 0.040722 -0.032960
6.39788 4.49986 0.44280 0.005519 0.000903 0.000206
4.48217 4.53579 7.74226 0.003730 0.003047 -0.002809
0.09226 15.04841 1.61414 0.001317 0.008298 -0.006793
7.15588 4.43734 6.51376 -0.000828 -0.002099 -0.002032
1.40721 4.40250 1.68875 -0.000762 0.000411 0.003363
2.01737 15.04996 1.15741 -0.004220 0.004564 0.005078
0.87497 15.84141 7.58903 0.084358 0.064879 -0.120756
7.15655 4.40648 1.09404 -0.001789 -0.000973 -0.002530
1.41409 4.45753 7.09017 -0.000927 0.004288 0.001525
7.25735 15.77129 5.73158 -0.000035 0.004358 0.039638
3.94454 15.08573 1.64684 0.004043 -0.001221 -0.015793
3.32621 4.42741 6.50851 -0.000216 0.006397 0.000206
5.24151 4.41431 1.68755 -0.002493 -0.002128 0.004018
5.83708 15.06265 1.14796 0.015496 -0.005914 0.000566
3.32491 4.41022 1.09697 -0.001704 -0.002386 -0.001292
5.24326 4.44441 7.09184 -0.000492 -0.000711 0.004464
3.31873 19.09648 7.10889 -0.003381 0.443073 -0.010109
3.36862 17.44136 7.02381 -0.044973 0.150536 -0.076144
5.99169 17.26349 7.78092 0.002237 0.005494 -0.001351
2.03323 17.31811 4.27319 0.024426 0.065934 0.047107
4.19733 17.18680 9.60420 -0.015403 0.019524 0.018197
1.07168 16.73338 6.33401 0.019274 -0.050529 0.061057
3.34911 20.08444 7.14638 -0.026189 -0.440688 0.009158
4.24689 16.70237 4.89493 -0.100215 -0.144925 -0.007777
-----------------------------------------------------------------------------------
total drift: 0.045848 -0.025710 0.057721
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9953289026 eV
energy without entropy= -445.9156920795 energy(sigma->0) = -445.96878329
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.930 0.061 1.714
3 0.725 0.925 0.057 1.706
4 0.723 0.934 0.062 1.720
5 0.706 0.919 0.173 1.798
6 0.714 0.918 0.153 1.785
7 0.727 0.938 0.059 1.724
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.597 0.890 0.454 1.941
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.057 1.704
15 0.723 0.917 0.060 1.700
16 0.719 0.902 0.153 1.774
17 0.708 0.907 0.186 1.801
18 0.727 0.919 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.727 0.910 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.924 0.057 1.706
23 0.723 0.930 0.062 1.714
24 0.725 0.923 0.057 1.705
25 0.723 0.934 0.063 1.719
26 0.706 0.926 0.186 1.818
27 0.715 0.903 0.152 1.770
28 0.727 0.940 0.059 1.726
29 0.707 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.706 0.915 0.148 1.770
32 0.725 0.927 0.057 1.710
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 1.707
36 0.719 0.907 0.154 1.780
37 0.707 0.904 0.177 1.788
38 0.727 0.920 0.056 1.703
39 0.706 0.917 0.149 1.773
40 0.726 0.916 0.055 1.696
41 0.706 0.914 0.149 1.769
42 0.630 0.952 0.482 2.064
43 1.244 2.955 0.006 4.205
44 1.247 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 1.248 2.938 0.009 4.194
48 1.241 2.954 0.008 4.203
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.947 0.009 4.199
52 1.247 2.941 0.009 4.196
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.966 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 0.135 0.006 0.000 0.141
63 0.132 0.006 0.000 0.138
64 0.139 0.006 0.000 0.145
65 0.138 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
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 0.134 0.006 0.000 0.140
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.129 0.007 0.000 0.136
74 1.007 2.079 0.006 3.093
75 1.475 3.748 0.006 5.229
76 1.473 3.751 0.005 5.230
77 1.474 3.750 0.006 5.229
78 1.471 3.740 0.003 5.214
79 1.471 3.737 0.006 5.215
80 1.475 3.731 0.004 5.210
--------------------------------------------------
tot 61.80 110.34 5.04 177.18
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): 784.823
User time (sec): 783.031
System time (sec): 1.792
Elapsed time (sec): 784.922
Maximum memory used (kb): 1596044.
Average memory used (kb): N/A
Minor page faults: 172921
Major page faults: 0
Voluntary context switches: 8256