iterations/neb0_image02_iter41_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 17:25:24
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 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.855 0.541 0.436- 51 1.65 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.68 26 2.35 5 2.36 9 2.36
7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.37 30 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.100 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.37 3 2.38
11 0.336 0.656 0.526- 76 1.60 78 1.62 43 1.63 74 1.68
12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.38
16 0.850 0.537 0.949- 55 1.68 17 2.36 7 2.36 37 2.36
17 0.100 0.542 0.823- 48 1.63 36 2.35 16 2.36 20 2.40
18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.37 38 2.38 15 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.445- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.432- 43 1.66 27 2.35 6 2.35 38 2.37
27 0.606 0.538 0.308- 52 1.68 26 2.35 30 2.36 5 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.37 32 2.39
30 0.601 0.459 0.193- 25 2.34 27 2.36 28 2.37 7 2.37
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.940- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 28 2.34 37 2.35 17 2.35
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.564- 23 2.37 40 2.37 26 2.37 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.601 0.658 0.743- 77 1.59 75 1.60 56 1.62 74 1.69
43 0.359 0.592 0.520- 11 1.63 26 1.66
44 0.111 0.590 0.212- 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 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.124 0.597 0.748- 63 1.02 17 1.63
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.522- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.68
56 0.594 0.594 0.744- 42 1.62 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.021 0.622 0.738- 48 1.02
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.621 0.519- 51 0.98
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.455 0.723 0.640- 74 1.04
74 0.459 0.682 0.639- 73 1.04 11 1.68 42 1.69
75 0.801 0.674 0.722- 42 1.60
76 0.375 0.680 0.392- 11 1.60
77 0.561 0.681 0.877- 42 1.59
78 0.130 0.669 0.543- 11 1.62
79 0.440 0.792 0.655- 80 1.64
80 0.573 0.782 0.539- 79 1.64
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)
0.848244460 0.306922100 0.063191560
0.848552590 0.385138090 0.444899200
0.098091550 0.306867180 0.193030080
0.098324070 0.383151510 0.317784570
0.854623170 0.541083660 0.435834510
0.103263830 0.537432470 0.308210450
0.850071380 0.458611330 0.064596190
0.844698290 0.229118470 0.442075800
0.099601800 0.458469350 0.193175190
0.094639390 0.228395840 0.314099990
0.336198130 0.656393900 0.525869860
0.848517400 0.307540850 0.564447780
0.849106010 0.383448810 0.939135300
0.098598730 0.307879260 0.693546250
0.099359930 0.386033010 0.812132960
0.850170630 0.537369900 0.948560770
0.100354850 0.541787400 0.822509940
0.850096300 0.464057320 0.562951400
0.844768540 0.228344500 0.942664810
0.098851810 0.464949220 0.693327240
0.094839770 0.229153310 0.814964880
0.348078850 0.306908430 0.063224320
0.348454430 0.385214420 0.444794170
0.598130770 0.306844130 0.192872680
0.598718100 0.383061890 0.317727830
0.355035580 0.538662880 0.432054350
0.606169130 0.537655100 0.307886550
0.349665670 0.458240270 0.065971000
0.344745920 0.228995730 0.441990420
0.600565250 0.458598360 0.193281390
0.594732130 0.228450230 0.314045100
0.348428620 0.307498140 0.564244930
0.349078940 0.383462660 0.939515030
0.598427460 0.307752640 0.693460320
0.598953380 0.385685050 0.812178870
0.347655180 0.536624430 0.950914530
0.596737350 0.538744230 0.825173390
0.348942080 0.463739430 0.563618120
0.344760940 0.228318750 0.942757430
0.599595010 0.463902530 0.692090110
0.594759980 0.229120140 0.814917550
0.600930910 0.657635430 0.743070530
0.358860740 0.592436190 0.519503830
0.111434340 0.589703840 0.212426300
0.333875460 0.177741580 0.541297900
0.083612780 0.176714830 0.216009870
0.361958890 0.588671570 0.046352890
0.124485440 0.597115250 0.748228000
0.333712360 0.176719780 0.041038270
0.083887840 0.178231180 0.714748580
0.848312040 0.594718820 0.522188430
0.613694170 0.589594290 0.211405020
0.833727360 0.177943380 0.541560980
0.583812420 0.176770610 0.215978790
0.861474740 0.589515950 0.044434080
0.594072340 0.593537100 0.743671900
0.833843770 0.176768670 0.040999600
0.583776210 0.178140730 0.714888660
0.011865540 0.593115940 0.152006060
0.932985940 0.174696060 0.601738330
0.182590680 0.173289920 0.155829120
0.262219030 0.593350640 0.105919940
0.020811600 0.622237670 0.738122380
0.932754840 0.173375480 0.101266800
0.183236850 0.174841850 0.654681280
0.941960840 0.621175330 0.519295140
0.512924770 0.593308100 0.152013050
0.433044980 0.174466140 0.601522250
0.682733950 0.173358900 0.155754250
0.761991840 0.593705560 0.104879030
0.432654680 0.173319770 0.101261240
0.683097080 0.174821780 0.654781290
0.454570950 0.723335570 0.640297380
0.459063410 0.682303950 0.639036310
0.800714200 0.673917780 0.721559240
0.375232870 0.680311140 0.392388080
0.561075500 0.680781560 0.876981910
0.130036080 0.669215080 0.543033350
0.439702130 0.792136510 0.654939150
0.572695680 0.781783430 0.539415340
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)
0.84824446 0.30692210 0.06319156
0.84855259 0.38513809 0.44489920
0.09809155 0.30686718 0.19303008
0.09832407 0.38315151 0.31778457
0.85462317 0.54108366 0.43583451
0.10326383 0.53743247 0.30821045
0.85007138 0.45861133 0.06459619
0.84469829 0.22911847 0.44207580
0.09960180 0.45846935 0.19317519
0.09463939 0.22839584 0.31409999
0.33619813 0.65639390 0.52586986
0.84851740 0.30754085 0.56444778
0.84910601 0.38344881 0.93913530
0.09859873 0.30787926 0.69354625
0.09935993 0.38603301 0.81213296
0.85017063 0.53736990 0.94856077
0.10035485 0.54178740 0.82250994
0.85009630 0.46405732 0.56295140
0.84476854 0.22834450 0.94266481
0.09885181 0.46494922 0.69332724
0.09483977 0.22915331 0.81496488
0.34807885 0.30690843 0.06322432
0.34845443 0.38521442 0.44479417
0.59813077 0.30684413 0.19287268
0.59871810 0.38306189 0.31772783
0.35503558 0.53866288 0.43205435
0.60616913 0.53765510 0.30788655
0.34966567 0.45824027 0.06597100
0.34474592 0.22899573 0.44199042
0.60056525 0.45859836 0.19328139
0.59473213 0.22845023 0.31404510
0.34842862 0.30749814 0.56424493
0.34907894 0.38346266 0.93951503
0.59842746 0.30775264 0.69346032
0.59895338 0.38568505 0.81217887
0.34765518 0.53662443 0.95091453
0.59673735 0.53874423 0.82517339
0.34894208 0.46373943 0.56361812
0.34476094 0.22831875 0.94275743
0.59959501 0.46390253 0.69209011
0.59475998 0.22912014 0.81491755
0.60093091 0.65763543 0.74307053
0.35886074 0.59243619 0.51950383
0.11143434 0.58970384 0.21242630
0.33387546 0.17774158 0.54129790
0.08361278 0.17671483 0.21600987
0.36195889 0.58867157 0.04635289
0.12448544 0.59711525 0.74822800
0.33371236 0.17671978 0.04103827
0.08388784 0.17823118 0.71474858
0.84831204 0.59471882 0.52218843
0.61369417 0.58959429 0.21140502
0.83372736 0.17794338 0.54156098
0.58381242 0.17677061 0.21597879
0.86147474 0.58951595 0.04443408
0.59407234 0.59353710 0.74367190
0.83384377 0.17676867 0.04099960
0.58377621 0.17814073 0.71488866
0.01186554 0.59311594 0.15200606
0.93298594 0.17469606 0.60173833
0.18259068 0.17328992 0.15582912
0.26221903 0.59335064 0.10591994
0.02081160 0.62223767 0.73812238
0.93275484 0.17337548 0.10126680
0.18323685 0.17484185 0.65468128
0.94196084 0.62117533 0.51929514
0.51292477 0.59330810 0.15201305
0.43304498 0.17446614 0.60152225
0.68273395 0.17335890 0.15575425
0.76199184 0.59370556 0.10487903
0.43265468 0.17331977 0.10126124
0.68309708 0.17482178 0.65478129
0.45457095 0.72333557 0.64029738
0.45906341 0.68230395 0.63903631
0.80071420 0.67391778 0.72155924
0.37523287 0.68031114 0.39238808
0.56107550 0.68078156 0.87698191
0.13003608 0.66921508 0.54303335
0.43970213 0.79213651 0.65493915
0.57269568 0.78178343 0.53941534
position of ions in cartesian coordinates (Angst):
6.50018212 7.77317049 0.68482337
6.50254335 9.75408429 4.82148830
0.75168536 7.77177957 2.09191716
0.75346718 9.70377177 3.44391401
6.54906281 13.70359299 4.72325190
0.79132106 13.61112222 3.34015678
6.51418199 11.61488227 0.70004571
6.47300747 5.80270019 4.79089038
0.76325855 11.61128645 2.09348976
0.72523111 5.78439872 3.40398326
2.57631989 16.62396319 5.69898840
6.50227369 7.78884108 6.11706735
6.50678427 9.71130125 10.17765342
0.75557193 7.79741171 7.51614103
0.76140508 9.77674922 8.80129604
6.51494255 13.60953756 10.27979969
0.76902925 13.72141605 8.91375407
6.51437296 11.75280850 6.10085069
6.47354580 5.78309848 10.21590364
0.75751131 11.77539694 7.51376756
0.72676664 5.80358256 8.83198630
2.66736304 7.77282428 0.68517839
2.67024114 9.75601744 4.82035007
4.58353590 7.77119581 2.09021138
4.58803667 9.70150204 3.44329910
2.72067315 13.64228383 4.68228533
4.64513466 13.61676059 3.33664659
2.67952300 11.60548473 0.71494488
2.64182246 5.79959166 4.78996510
4.60219157 11.61455379 2.09464068
4.55749179 5.78577622 3.40338840
2.67004336 7.78775939 6.11486901
2.67502683 9.71165202 10.18176865
4.58580947 7.79420491 7.51520979
4.58983965 9.76793671 8.80179358
2.66411641 13.59065764 10.30530800
4.57285799 13.64434412 8.94261857
2.67397805 11.74475755 6.10807611
2.64193756 5.78244633 10.21690739
4.59475652 11.74888826 7.50036047
4.55770520 5.80274249 8.83147337
4.60499366 16.65540643 8.05284853
2.74998574 15.00415744 5.62999808
0.85393249 14.93495739 2.30211904
2.55852104 4.50151880 5.86618608
0.64073309 4.47551513 2.34095512
2.77372717 14.90881392 0.50233832
0.95394438 15.12266024 8.10874138
2.55727119 4.47564049 0.44474240
0.64284091 4.51391851 7.74591620
6.50069999 15.06196778 5.65909178
4.70279979 14.93218291 2.29105117
6.38893613 4.50662963 5.86903715
4.47381296 4.47692782 2.34061830
6.60156708 14.93019885 0.48154368
4.55243575 15.03203930 8.05936573
6.38982819 4.47687869 0.44432333
4.47353547 4.51162776 7.74743428
0.09092682 15.02137292 1.64732919
7.14956456 4.42438735 6.52119473
1.39921064 4.38877517 1.68876069
2.00941065 15.02731698 1.14788193
0.15948137 15.75891568 7.99922414
7.14779361 4.39094208 1.09745464
1.40416231 4.42807966 7.09495125
7.21834011 15.73201064 5.62773645
3.93059380 15.02623960 1.64740495
3.31846699 4.41856435 6.51885302
5.23185853 4.39052217 1.68794930
5.83921967 15.03630575 1.13660132
3.31547608 4.38953116 1.09739439
5.23464123 4.42757136 7.09603508
3.48342265 18.31934131 6.93906918
3.51784882 17.28016630 6.92540264
6.13595299 17.06777648 7.81972509
2.87544701 17.22969599 4.25241164
4.29957766 17.24160994 9.50408097
0.99647948 16.94867496 5.88499360
3.36948139 20.06180768 7.09774585
4.38862427 19.79960350 5.84578429
--------------------------------------------------------------------------------------------------------
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 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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 2352
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) : 0.2097617E+04 (-0.1159978E+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 = 22071.73283786
-Hartree energ DENC = -36253.91591716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81946341
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02726450
eigenvalues EBANDS = -530.13443371
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.61656778 eV
energy without entropy = 2097.58930328 energy(sigma->0) = 2097.60747962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2156
total energy-change (2. order) :-0.2238291E+04 (-0.2151708E+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 = 22071.73283786
-Hartree energ DENC = -36253.91591716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81946341
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00389181
eigenvalues EBANDS = -2768.40187956
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.67425076 eV
energy without entropy = -140.67814257 energy(sigma->0) = -140.67554803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3210736E+03 (-0.3174564E+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 = 22071.73283786
-Hartree energ DENC = -36253.91591716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81946341
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01376449
eigenvalues EBANDS = -3089.48534977
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.74784828 eV
energy without entropy = -461.76161277 energy(sigma->0) = -461.75243644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1361662E+02 (-0.1332904E+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 = 22071.73283786
-Hartree energ DENC = -36253.91591716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81946341
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02203550
eigenvalues EBANDS = -3103.06617139
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.36446989 eV
energy without entropy = -475.34243439 energy(sigma->0) = -475.35712472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.5419076E+00 (-0.5414928E+00)
number of electron 325.9999675 magnetization
augmentation part 12.3474720 magnetization
Broyden mixing:
rms(total) = 0.43483E+01 rms(broyden)= 0.43452E+01
rms(prec ) = 0.45535E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.73283786
-Hartree energ DENC = -36253.91591716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.81946341
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02545502
eigenvalues EBANDS = -3103.60465950
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.90637752 eV
energy without entropy = -475.88092250 energy(sigma->0) = -475.89789252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1885471E+02 (-0.1972903E+02)
number of electron 325.9999694 magnetization
augmentation part 7.8725264 magnetization
Broyden mixing:
rms(total) = 0.41040E+01 rms(broyden)= 0.41021E+01
rms(prec ) = 0.45035E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5419
0.5419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.73283786
-Hartree energ DENC = -36640.72019586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.13734147
PAW double counting = 19985.36703310 -19317.00282227
entropy T*S EENTRO = 0.01965005
eigenvalues EBANDS = -2718.46739004
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.05167149 eV
energy without entropy = -457.07132153 energy(sigma->0) = -457.05822150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.4996081E+01 (-0.4235050E+01)
number of electron 325.9999721 magnetization
augmentation part 9.6082861 magnetization
Broyden mixing:
rms(total) = 0.22024E+01 rms(broyden)= 0.21998E+01
rms(prec ) = 0.23435E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7643
1.1649 0.3637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.73283786
-Hartree energ DENC = -36679.48306452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.53483073
PAW double counting = 23630.95616300 -22960.54073813
entropy T*S EENTRO = -0.02246641
eigenvalues EBANDS = -2675.11502679
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.05559006 eV
energy without entropy = -452.03312365 energy(sigma->0) = -452.04810125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.6840551E+01 (-0.9746906E+00)
number of electron 325.9999731 magnetization
augmentation part 9.2983051 magnetization
Broyden mixing:
rms(total) = 0.10374E+01 rms(broyden)= 0.10335E+01
rms(prec ) = 0.10802E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9726
1.5972 0.9452 0.3754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.73283786
-Hartree energ DENC = -36725.03063012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.40323464
PAW double counting = 29176.01955170 -28506.56368371
entropy T*S EENTRO = -0.06768584
eigenvalues EBANDS = -2626.59053775
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.21503901 eV
energy without entropy = -445.14735317 energy(sigma->0) = -445.19247707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2048647E+00 (-0.6637213E+00)
number of electron 325.9999735 magnetization
augmentation part 8.9669532 magnetization
Broyden mixing:
rms(total) = 0.86958E+00 rms(broyden)= 0.86423E+00
rms(prec ) = 0.90004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9217
1.6234 0.3914 0.9145 0.7573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.73283786
-Hartree energ DENC = -36754.19666198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.52412994
PAW double counting = 33322.26846632 -32653.28981220
entropy T*S EENTRO = 0.00324080
eigenvalues EBANDS = -2600.93424929
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.01017435 eV
energy without entropy = -445.01341515 energy(sigma->0) = -445.01125462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.6978331E+00 (-0.7389870E-01)
number of electron 325.9999733 magnetization
augmentation part 9.0372404 magnetization
Broyden mixing:
rms(total) = 0.47931E+00 rms(broyden)= 0.47857E+00
rms(prec ) = 0.49860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
1.9862 1.7135 1.0195 0.3866 0.5657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.73283786
-Hartree energ DENC = -36764.85970046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.30747218
PAW double counting = 33995.61743081 -33326.41178150
entropy T*S EENTRO = -0.02035412
eigenvalues EBANDS = -2590.56012026
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31234128 eV
energy without entropy = -444.29198716 energy(sigma->0) = -444.30555657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1356037E+01 (-0.1176593E+01)
number of electron 325.9999717 magnetization
augmentation part 9.7205898 magnetization
Broyden mixing:
rms(total) = 0.13080E+01 rms(broyden)= 0.12986E+01
rms(prec ) = 0.14368E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9507
2.2108 1.0577 1.0577 0.5087 0.5087 0.3608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.73283786
-Hartree energ DENC = -36785.27935583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.57994229
PAW double counting = 34883.53325784 -34213.89597741
entropy T*S EENTRO = -0.00434334
eigenvalues EBANDS = -2573.21661413
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66837851 eV
energy without entropy = -445.66403518 energy(sigma->0) = -445.66693074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1547040E+01 (-0.4898037E-01)
number of electron 325.9999732 magnetization
augmentation part 9.1549983 magnetization
Broyden mixing:
rms(total) = 0.12713E+00 rms(broyden)= 0.75262E-01
rms(prec ) = 0.80251E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9820
2.3445 1.3789 0.9177 0.9177 0.5642 0.4219 0.3289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.73283786
-Hartree energ DENC = -36781.37340804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12114062
PAW double counting = 35190.56183694 -34521.16395162
entropy T*S EENTRO = -0.01864364
eigenvalues EBANDS = -2575.86302455
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12133823 eV
energy without entropy = -444.10269459 energy(sigma->0) = -444.11512369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1551035E+00 (-0.1002218E-01)
number of electron 325.9999732 magnetization
augmentation part 9.1321530 magnetization
Broyden mixing:
rms(total) = 0.58204E-01 rms(broyden)= 0.54016E-01
rms(prec ) = 0.57170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1121
2.4027 2.4027 0.9696 0.9696 0.8450 0.5593 0.4197 0.3283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.73283786
-Hartree energ DENC = -36784.12921020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29384125
PAW double counting = 35258.13541302 -34588.69075839
entropy T*S EENTRO = -0.01987264
eigenvalues EBANDS = -2573.48056685
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27644175 eV
energy without entropy = -444.25656911 energy(sigma->0) = -444.26981754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1560132E-01 (-0.2218417E-02)
number of electron 325.9999731 magnetization
augmentation part 9.1630316 magnetization
Broyden mixing:
rms(total) = 0.46110E-01 rms(broyden)= 0.46089E-01
rms(prec ) = 0.51962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1324
2.4948 2.4948 1.1228 0.9405 0.9405 0.8857 0.5595 0.4227 0.3302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.73283786
-Hartree energ DENC = -36784.74365752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29019878
PAW double counting = 35043.77547326 -34374.20696584
entropy T*S EENTRO = -0.02048490
eigenvalues EBANDS = -2573.00131892
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29204307 eV
energy without entropy = -444.27155817 energy(sigma->0) = -444.28521477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1169388E-02 (-0.7885123E-03)
number of electron 325.9999732 magnetization
augmentation part 9.1489178 magnetization
Broyden mixing:
rms(total) = 0.18326E-01 rms(broyden)= 0.18037E-01
rms(prec ) = 0.20782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0912
2.5708 2.5708 1.1530 1.0129 0.8314 0.8314 0.5934 0.5934 0.4240 0.3305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.73283786
-Hartree energ DENC = -36785.70947987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36836677
PAW double counting = 35034.49101347 -34364.92513286
entropy T*S EENTRO = -0.01836123
eigenvalues EBANDS = -2572.11433080
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29321246 eV
energy without entropy = -444.27485123 energy(sigma->0) = -444.28709205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.1670354E-02 (-0.1164936E-03)
number of electron 325.9999732 magnetization
augmentation part 9.1436936 magnetization
Broyden mixing:
rms(total) = 0.10337E-01 rms(broyden)= 0.10194E-01
rms(prec ) = 0.12374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1481
2.6937 2.6137 1.4047 0.9832 0.9832 0.8762 0.8762 0.8854 0.5599 0.4228
0.3302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.73283786
-Hartree energ DENC = -36785.94694913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38359316
PAW double counting = 35022.54502616 -34352.97856722
entropy T*S EENTRO = -0.01862705
eigenvalues EBANDS = -2571.89407080
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29488281 eV
energy without entropy = -444.27625577 energy(sigma->0) = -444.28867380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2255339E-02 (-0.1377860E-03)
number of electron 325.9999732 magnetization
augmentation part 9.1396528 magnetization
Broyden mixing:
rms(total) = 0.95937E-02 rms(broyden)= 0.95236E-02
rms(prec ) = 0.11124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1596
2.9564 2.5439 1.5745 0.9759 0.9759 1.0186 0.8847 0.8847 0.7871 0.5606
0.4230 0.3302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.73283786
-Hartree energ DENC = -36786.55911352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41170571
PAW double counting = 35012.76617675 -34343.20060342
entropy T*S EENTRO = -0.01916693
eigenvalues EBANDS = -2571.31084880
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29713815 eV
energy without entropy = -444.27797122 energy(sigma->0) = -444.29074918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1737736E-02 (-0.3972636E-04)
number of electron 325.9999732 magnetization
augmentation part 9.1417976 magnetization
Broyden mixing:
rms(total) = 0.69549E-02 rms(broyden)= 0.69538E-02
rms(prec ) = 0.81169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1953
2.9284 2.5465 2.0132 1.0549 1.0549 1.0712 1.0712 0.8503 0.8503 0.7834
0.5609 0.3302 0.4229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.73283786
-Hartree energ DENC = -36786.93837543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41776992
PAW double counting = 35004.35615154 -34334.79173472
entropy T*S EENTRO = -0.01908336
eigenvalues EBANDS = -2570.93831590
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.29887589 eV
energy without entropy = -444.27979253 energy(sigma->0) = -444.29251477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.1411825E-02 (-0.2735570E-04)
number of electron 325.9999732 magnetization
augmentation part 9.1435042 magnetization
Broyden mixing:
rms(total) = 0.41862E-02 rms(broyden)= 0.41790E-02
rms(prec ) = 0.50386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2106
3.1630 2.2684 2.2684 1.1628 1.1628 1.2015 0.9667 0.9667 0.8225 0.8225
0.3302 0.4230 0.8301 0.5606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.73283786
-Hartree energ DENC = -36787.32888342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42428810
PAW double counting = 35005.87149101 -34336.31194333
entropy T*S EENTRO = -0.01886271
eigenvalues EBANDS = -2570.55108941
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30028771 eV
energy without entropy = -444.28142500 energy(sigma->0) = -444.29400014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1418531E-02 (-0.3175817E-04)
number of electron 325.9999732 magnetization
augmentation part 9.1465035 magnetization
Broyden mixing:
rms(total) = 0.47397E-02 rms(broyden)= 0.47043E-02
rms(prec ) = 0.55083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2365
3.3165 2.4344 2.4344 1.2468 1.2468 1.1626 0.9057 0.9057 0.9457 0.9457
0.3302 0.4230 0.5608 0.9241 0.7648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.73283786
-Hartree energ DENC = -36787.62365062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42589924
PAW double counting = 35007.53367432 -34337.97284165
entropy T*S EENTRO = -0.01854221
eigenvalues EBANDS = -2570.26095739
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30170624 eV
energy without entropy = -444.28316403 energy(sigma->0) = -444.29552551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.8048575E-03 (-0.1232427E-04)
number of electron 325.9999732 magnetization
augmentation part 9.1445305 magnetization
Broyden mixing:
rms(total) = 0.16980E-02 rms(broyden)= 0.16533E-02
rms(prec ) = 0.20883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2921
3.7614 2.6727 2.6727 1.3113 1.3113 1.1896 1.1896 0.9260 0.9260 0.3302
0.4230 0.8816 0.8816 0.5607 0.8178 0.8178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.73283786
-Hartree energ DENC = -36787.76047737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42805795
PAW double counting = 35009.95566615 -34340.39513322
entropy T*S EENTRO = -0.01880687
eigenvalues EBANDS = -2570.12652981
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30251110 eV
energy without entropy = -444.28370423 energy(sigma->0) = -444.29624214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.7729244E-03 (-0.1207692E-04)
number of electron 325.9999732 magnetization
augmentation part 9.1449129 magnetization
Broyden mixing:
rms(total) = 0.22672E-02 rms(broyden)= 0.22640E-02
rms(prec ) = 0.25213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3888
5.3675 2.7676 2.3997 1.9826 1.1384 1.1384 1.1647 1.1647 0.9530 0.9530
0.3302 0.4230 0.8552 0.8552 0.5607 0.7776 0.7776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.73283786
-Hartree energ DENC = -36788.02453384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43182202
PAW double counting = 35015.74186036 -34346.18211022
entropy T*S EENTRO = -0.01870579
eigenvalues EBANDS = -2569.86632861
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30328403 eV
energy without entropy = -444.28457823 energy(sigma->0) = -444.29704876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.2505701E-03 (-0.4102285E-05)
number of electron 325.9999732 magnetization
augmentation part 9.1444434 magnetization
Broyden mixing:
rms(total) = 0.69518E-03 rms(broyden)= 0.68146E-03
rms(prec ) = 0.84120E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4123
5.9755 2.9441 2.4006 1.9793 1.1785 1.1785 1.2031 1.2031 0.9241 0.9241
0.3302 0.4230 0.8632 0.8632 0.9589 0.5607 0.8005 0.7106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.73283786
-Hartree energ DENC = -36788.08868100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42908022
PAW double counting = 35013.06991934 -34343.50946047
entropy T*S EENTRO = -0.01877216
eigenvalues EBANDS = -2569.80033258
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30353460 eV
energy without entropy = -444.28476243 energy(sigma->0) = -444.29727721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.9109043E-04 (-0.4406237E-05)
number of electron 325.9999732 magnetization
augmentation part 9.1449879 magnetization
Broyden mixing:
rms(total) = 0.16068E-02 rms(broyden)= 0.16044E-02
rms(prec ) = 0.17470E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3977
6.1100 2.9560 2.2201 2.2201 1.2496 1.2496 1.0685 1.0685 0.8797 0.8797
0.9267 0.9267 1.0903 0.9636 0.3302 0.4230 0.7851 0.5607 0.6487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.73283786
-Hartree energ DENC = -36788.10659865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42770760
PAW double counting = 35012.91706358 -34343.35662323
entropy T*S EENTRO = -0.01872430
eigenvalues EBANDS = -2569.78116275
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30362569 eV
energy without entropy = -444.28490139 energy(sigma->0) = -444.29738425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.4481453E-04 (-0.4089254E-06)
number of electron 325.9999732 magnetization
augmentation part 9.1446955 magnetization
Broyden mixing:
rms(total) = 0.69498E-03 rms(broyden)= 0.69077E-03
rms(prec ) = 0.75509E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4516
6.7570 3.0591 2.3155 2.3155 1.0937 1.0937 1.3420 1.3420 1.2038 1.2038
0.8809 0.8809 0.9168 0.9168 0.9671 0.3302 0.4230 0.7798 0.5607 0.6493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.73283786
-Hartree energ DENC = -36788.11341069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42773330
PAW double counting = 35012.56699228 -34343.00622970
entropy T*S EENTRO = -0.01878009
eigenvalues EBANDS = -2569.77468766
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30367050 eV
energy without entropy = -444.28489042 energy(sigma->0) = -444.29741047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.5535039E-04 (-0.1313295E-05)
number of electron 325.9999732 magnetization
augmentation part 9.1445368 magnetization
Broyden mixing:
rms(total) = 0.33061E-03 rms(broyden)= 0.32806E-03
rms(prec ) = 0.36653E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
7.0486 3.2017 2.4959 2.2023 1.6691 1.3033 1.3033 1.0545 1.0545 1.1847
1.1847 0.9125 0.9125 0.8831 0.8831 0.3302 0.4230 0.8017 0.8017 0.5607
0.6157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.73283786
-Hartree energ DENC = -36788.13248860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42798055
PAW double counting = 35012.91119295 -34343.35033484
entropy T*S EENTRO = -0.01880302
eigenvalues EBANDS = -2569.75598495
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30372585 eV
energy without entropy = -444.28492283 energy(sigma->0) = -444.29745818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.2370757E-04 (-0.2970435E-06)
number of electron 325.9999732 magnetization
augmentation part 9.1446049 magnetization
Broyden mixing:
rms(total) = 0.26210E-03 rms(broyden)= 0.26205E-03
rms(prec ) = 0.28985E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4781
7.2895 3.2904 2.5509 2.2441 1.9933 1.3664 1.3664 1.0625 1.0625 1.1465
1.1465 0.9221 0.9221 0.8777 0.8777 0.3302 0.4230 0.8376 0.8376 0.7830
0.5607 0.6279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.73283786
-Hartree energ DENC = -36788.14209331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42791529
PAW double counting = 35013.08253255 -34343.52173076
entropy T*S EENTRO = -0.01879606
eigenvalues EBANDS = -2569.74628933
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30374956 eV
energy without entropy = -444.28495350 energy(sigma->0) = -444.29748421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1301974E-04 (-0.1740460E-06)
number of electron 325.9999732 magnetization
augmentation part 9.1445441 magnetization
Broyden mixing:
rms(total) = 0.14745E-03 rms(broyden)= 0.14652E-03
rms(prec ) = 0.16335E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4622
7.3157 3.3208 2.6253 2.2899 1.8683 1.3619 1.3619 1.0367 1.0367 1.0769
1.0769 0.3302 0.4230 0.9288 0.9288 0.9106 0.9106 1.0353 0.9100 0.9100
0.7799 0.5607 0.6311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.73283786
-Hartree energ DENC = -36788.14907394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42809635
PAW double counting = 35013.05216137 -34343.49148092
entropy T*S EENTRO = -0.01880450
eigenvalues EBANDS = -2569.73937300
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30376258 eV
energy without entropy = -444.28495807 energy(sigma->0) = -444.29749441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.6608734E-05 (-0.4058884E-07)
number of electron 325.9999732 magnetization
augmentation part 9.1445441 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22071.73283786
-Hartree energ DENC = -36788.15447030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42835320
PAW double counting = 35013.16281207 -34343.60215295
entropy T*S EENTRO = -0.01881382
eigenvalues EBANDS = -2569.73420945
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30376919 eV
energy without entropy = -444.28495537 energy(sigma->0) = -444.29749792
--------------------------------------------------------------------------------------------------------
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 -89.5836 2 -89.6244 3 -89.5833 4 -89.5928 5 -89.7264
6 -89.7346 7 -89.4522 8 -89.9264 9 -89.4517 10 -89.9205
11 -90.5366 12 -89.5521 13 -89.5953 14 -89.5579 15 -89.6396
16 -89.7167 17 -89.7008 18 -89.5661 19 -89.9170 20 -89.5699
21 -89.9266 22 -89.5803 23 -89.6314 24 -89.5820 25 -89.5956
26 -89.8495 27 -89.7060 28 -89.4268 29 -89.9283 30 -89.4480
31 -89.9178 32 -89.5548 33 -89.5958 34 -89.5565 35 -89.6369
36 -89.6520 37 -89.8305 38 -89.5901 39 -89.9159 40 -89.5947
41 -89.9251 42 -90.4808 43 -76.5224 44 -76.5973 45 -76.7232
46 -76.7294 47 -76.5326 48 -76.4722 49 -76.7278 50 -76.7260
51 -76.3429 52 -76.5479 53 -76.7206 54 -76.7260 55 -76.5694
56 -76.5694 57 -76.7275 58 -76.7213 59 -39.8207 60 -40.0322
61 -40.0666 62 -39.7799 63 -39.9333 64 -40.0628 65 -40.0340
66 -40.1832 67 -39.7415 68 -40.0365 69 -40.0644 70 -39.7495
71 -40.0646 72 -40.0309 73 -38.6018 74 -68.3930 75 -80.9345
76 -80.5506 77 -80.5672 78 -81.0404 79 -79.9027 80 -79.6830
E-fermi : -0.5466 XC(G=0): -5.5555 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -25.2625 2.00000
3 -24.6134 2.00000
4 -24.6066 2.00000
5 -24.0754 2.00000
6 -21.4649 2.00000
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34 -10.0836 2.00000
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134 -3.2101 2.00000
135 -3.2036 2.00000
136 -2.9302 2.00000
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138 -2.5725 2.00000
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144 -2.1265 2.00000
145 -2.0799 2.00000
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148 -2.0344 2.00000
149 -1.9975 2.00000
150 -1.9877 2.00000
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159 -1.4007 2.00000
160 -1.1921 2.00005
161 -0.9953 2.00675
162 -0.7306 2.02934
163 -0.4751 0.43544
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167 0.8927 -0.00000
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174 1.2495 -0.00000
175 1.2963 -0.00000
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178 1.6267 -0.00000
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181 1.9429 -0.00000
182 1.9465 -0.00000
183 2.3169 -0.00000
184 2.3255 -0.00000
185 2.4068 -0.00000
186 2.4725 -0.00000
187 2.4815 -0.00000
188 2.5201 -0.00000
189 2.6453 -0.00000
190 2.6937 -0.00000
191 2.7078 -0.00000
192 2.7474 -0.00000
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196 3.0658 -0.00000
197 3.0703 -0.00000
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199 3.2217 -0.00000
200 3.4113 -0.00000
201 3.4297 -0.00000
202 3.4369 -0.00000
203 3.4542 -0.00000
204 3.4673 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2967 2.00000
2 -25.2651 2.00000
3 -24.6123 2.00000
4 -24.6066 2.00000
5 -24.0752 2.00000
6 -21.3078 2.00000
7 -21.3060 2.00000
8 -21.2751 2.00000
9 -21.2732 2.00000
10 -21.2151 2.00000
11 -21.1960 2.00000
12 -20.9057 2.00000
13 -20.7071 2.00000
14 -20.6838 2.00000
15 -20.6147 2.00000
16 -20.6131 2.00000
17 -20.5965 2.00000
18 -20.5738 2.00000
19 -20.5719 2.00000
20 -20.5533 2.00000
21 -20.4103 2.00000
22 -20.3794 2.00000
23 -16.4858 2.00000
24 -11.5793 2.00000
25 -11.5616 2.00000
26 -10.9923 2.00000
27 -10.9392 2.00000
28 -10.7809 2.00000
29 -10.6781 2.00000
30 -10.5772 2.00000
31 -10.5584 2.00000
32 -10.5374 2.00000
33 -10.3973 2.00000
34 -10.3364 2.00000
35 -10.2601 2.00000
36 -10.1226 2.00000
37 -10.0626 2.00000
38 -10.0299 2.00000
39 -9.9852 2.00000
40 -9.6079 2.00000
41 -9.5619 2.00000
42 -9.4334 2.00000
43 -9.3800 2.00000
44 -9.3097 2.00000
45 -9.2450 2.00000
46 -9.1434 2.00000
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48 -9.1239 2.00000
49 -9.0767 2.00000
50 -8.5978 2.00000
51 -8.4578 2.00000
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54 -8.1971 2.00000
55 -8.1210 2.00000
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143 -2.6679 2.00000
144 -2.6306 2.00000
145 -2.5644 2.00000
146 -2.4658 2.00000
147 -2.3993 2.00000
148 -2.2773 2.00000
149 -2.1025 2.00000
150 -2.0768 2.00000
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152 -1.9723 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 -24.6127 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28021.27926-33455.73483 27506.12277 89.27329 -82.41715 -135.84887
Hartree 32456.85147-27187.73362 31519.10685 74.53967 -87.50472 -84.56047
E(xc) -1327.95731 -1329.61513 -1327.39635 0.09226 0.03558 -0.21001
Local -64728.85413 56365.52563-63251.90694 -176.17573 175.50142 197.47914
n-local 897.00219 908.63159 909.73746 -2.67580 1.37532 0.48429
augment -25.94209 -17.60906 -26.30171 1.46063 -1.13237 5.06864
Kinetic 4558.99517 4555.61047 4507.36989 14.35506 -7.04517 15.99664
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.0687826 -16.3682963 -18.7113666 0.8693892 -1.1870949 -1.5906420
in kB -3.0994244 -12.4686674 -14.2535181 0.6622635 -0.9042781 -1.2116830
external PRESSURE = -9.9405366 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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0.448E+02 -.113E+03 -.125E+02 -.487E+02 0.117E+03 0.118E+02 0.522E+01 -.448E+01 0.843E+00 0.363E-05 0.194E-03 -.831E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.529E+01 0.836E+00 -.471E+01 0.121E-04 -.185E-03 -.272E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.829E+00 0.466E+01 0.186E-04 -.396E-04 0.542E-04
-.373E+02 -.116E+03 0.210E+02 0.429E+02 0.121E+03 -.211E+02 -.570E+01 -.563E+01 0.875E-01 -.448E-04 0.164E-03 0.817E-04
0.380E+02 -.819E+02 0.297E+02 -.432E+02 0.828E+02 -.342E+02 0.518E+01 -.883E+00 0.444E+01 0.160E-04 0.135E-03 0.267E-04
-.412E+02 0.108E+03 -.309E+02 0.465E+02 -.109E+03 0.355E+02 -.527E+01 0.811E+00 -.467E+01 0.222E-04 -.300E-04 0.457E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.841E+00 0.471E+01 0.535E-05 -.172E-03 -.650E-04
0.349E+02 -.850E+02 -.336E+02 -.400E+02 0.859E+02 0.381E+02 0.507E+01 -.957E+00 -.448E+01 0.104E-04 0.104E-03 -.357E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.838E+00 -.471E+01 0.201E-04 -.188E-03 -.190E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.816E+00 0.466E+01 0.583E-05 -.416E-04 0.597E-04
0.110E+02 -.140E+03 -.111E+02 -.113E+02 0.147E+03 0.112E+02 0.208E+00 -.676E+01 -.755E-01 0.108E-03 0.622E-03 -.858E-04
0.183E+02 -.480E+03 -.223E+02 -.193E+02 0.477E+03 0.237E+02 0.105E+01 0.347E+01 -.144E+01 0.195E-03 0.178E-02 -.160E-03
-.212E+03 -.753E+03 -.521E+02 0.254E+03 0.768E+03 0.449E+02 -.415E+02 -.148E+02 0.710E+01 -.422E-03 0.166E-02 -.630E-03
-.409E+02 -.766E+03 0.331E+03 0.502E+02 0.785E+03 -.374E+03 -.922E+01 -.192E+02 0.430E+02 0.540E-03 0.160E-02 0.105E-02
0.489E+02 -.785E+03 -.328E+03 -.585E+02 0.804E+03 0.371E+03 0.949E+01 -.186E+02 -.431E+02 -.129E-03 0.172E-02 -.992E-03
0.198E+03 -.745E+03 0.514E+02 -.238E+03 0.758E+03 -.458E+02 0.398E+02 -.129E+02 -.565E+01 0.283E-03 0.139E-02 0.600E-03
0.159E+03 -.762E+03 -.200E+03 -.168E+03 0.770E+03 0.212E+03 0.929E+01 -.873E+01 -.114E+02 0.305E-02 0.415E-04 -.290E-02
-.191E+03 -.693E+03 0.251E+03 0.202E+03 0.694E+03 -.264E+03 -.103E+02 -.369E-01 0.127E+02 -.260E-02 0.131E-02 0.348E-02
-----------------------------------------------------------------------------------------------
-.683E+02 0.739E+01 0.479E+01 -.284E-13 -.102E-11 -.171E-12 0.683E+02 -.742E+01 -.483E+01 0.224E-02 0.147E-01 0.341E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50018 7.77317 0.68482 -0.001789 0.007931 0.008324
6.50254 9.75408 4.82149 -0.006510 0.020530 -0.021283
0.75169 7.77178 2.09192 0.006401 0.008771 -0.000343
0.75347 9.70377 3.44391 -0.002993 0.002562 0.031392
6.54906 13.70359 4.72325 0.008533 -0.198891 -0.119693
0.79132 13.61112 3.34016 -0.040929 -0.067249 0.014720
6.51418 11.61488 0.70005 0.011428 -0.032847 0.031960
6.47301 5.80270 4.79089 0.004212 0.006639 -0.012502
0.76326 11.61129 2.09349 -0.021208 -0.019738 -0.033953
0.72523 5.78440 3.40398 0.001254 0.006001 0.020715
2.57632 16.62396 5.69899 -0.033275 -0.232813 -0.160702
6.50227 7.78884 6.11707 0.003343 0.000420 0.015308
6.50678 9.71130 10.17765 0.013034 0.027055 -0.021989
0.75557 7.79741 7.51614 0.002436 0.006137 -0.007073
0.76141 9.77675 8.80130 -0.009510 -0.012910 0.015117
6.51494 13.60954 10.27980 0.022678 -0.049037 -0.051287
0.76903 13.72142 8.91375 -0.051980 -0.916619 0.540771
6.51437 11.75281 6.10085 0.003052 -0.008510 -0.025437
6.47355 5.78310 10.21590 0.000832 0.005409 -0.019170
0.75751 11.77540 7.51377 -0.005101 -0.009141 0.014735
0.72677 5.80358 8.83199 0.002049 0.013134 0.009698
2.66736 7.77282 0.68518 -0.000829 -0.004843 0.007601
2.67024 9.75602 4.82035 0.007330 -0.030317 -0.038673
4.58354 7.77120 2.09021 0.000900 0.012037 -0.000066
4.58804 9.70150 3.44330 0.001298 0.028570 0.021369
2.72067 13.64228 4.68229 -0.012550 0.178157 0.118207
4.64513 13.61676 3.33665 0.019125 -0.026558 0.034441
2.67952 11.60548 0.71494 0.006920 -0.038108 0.060077
2.64182 5.79959 4.78997 0.000982 0.010860 -0.011517
4.60219 11.61455 2.09464 0.029395 -0.028710 -0.059979
4.55749 5.78578 3.40339 -0.003786 0.005701 0.020112
2.67004 7.78776 6.11487 -0.000009 -0.002645 0.009673
2.67503 9.71165 10.18177 -0.005635 0.005080 -0.026982
4.58581 7.79420 7.51521 -0.002879 -0.010960 -0.014570
4.58984 9.76794 8.80179 0.007242 -0.030021 0.031102
2.66412 13.59066 10.30531 0.012917 -0.091207 -0.068617
4.57286 13.64434 8.94262 0.051540 -0.163981 0.086216
2.67398 11.74476 6.10808 -0.009495 -0.078933 -0.000384
2.64194 5.78245 10.21691 0.001110 0.008488 -0.016493
4.59476 11.74889 7.50036 0.006173 -0.003605 0.027462
4.55771 5.80274 8.83147 -0.003844 0.004628 0.015697
4.60499 16.65541 8.05285 -0.340397 -0.038134 -0.010424
2.74999 15.00416 5.63000 -0.084676 0.036628 -0.049459
0.85393 14.93496 2.30212 0.019775 0.029069 -0.010559
2.55852 4.50152 5.86619 -0.000105 0.003200 0.003098
0.64073 4.47552 2.34096 -0.000698 -0.002587 -0.002008
2.77373 14.90881 0.50234 0.032911 0.068437 0.033849
0.95394 15.12266 8.10874 -1.508999 1.974678 -0.627564
2.55727 4.47564 0.44474 0.000148 -0.005385 0.004955
0.64284 4.51392 7.74592 0.002057 -0.002370 -0.002286
6.50070 15.06197 5.65909 0.063099 0.230946 0.116014
4.70280 14.93218 2.29105 0.033047 0.016439 0.006044
6.38894 4.50663 5.86904 -0.000161 -0.004377 0.002515
4.47381 4.47693 2.34062 -0.001397 -0.009146 -0.003924
6.60157 14.93020 0.48154 0.035181 0.066285 0.014343
4.55244 15.03204 8.05937 -0.013013 0.132211 -0.053693
6.38983 4.47688 0.44432 -0.002736 -0.005370 0.004020
4.47354 4.51163 7.74743 0.001001 -0.004182 -0.002141
0.09093 15.02137 1.64733 -0.026079 0.018160 -0.013143
7.14956 4.42439 6.52119 0.004480 -0.001210 0.003153
1.39921 4.38878 1.68876 0.005281 -0.001960 -0.003676
2.00941 15.02732 1.14788 -0.039872 0.023234 0.043158
0.15948 15.75892 7.99922 1.403963 -1.066762 0.160365
7.14779 4.39094 1.09745 0.004481 -0.002057 0.003872
1.40416 4.42808 7.09495 0.002523 -0.001164 -0.000538
7.21834 15.73201 5.62774 -0.091292 -0.045098 -0.027868
3.93059 15.02624 1.64740 -0.027566 0.013311 -0.013733
3.31847 4.41856 6.51885 0.003482 0.001867 0.002563
5.23186 4.39052 1.68795 0.005788 -0.002477 -0.004401
5.83922 15.03631 1.13660 -0.031334 0.000613 0.010781
3.31548 4.38953 1.09739 0.005798 -0.001670 0.004889
5.23464 4.42757 7.09604 0.004507 -0.001642 -0.002947
3.48342 18.31934 6.93907 -0.023788 0.088780 0.063636
3.51785 17.28017 6.92540 0.056175 0.050651 -0.028519
6.13595 17.06778 7.81973 0.339110 0.020798 -0.117840
2.87545 17.22970 4.25241 0.073076 0.020552 0.023956
4.29958 17.24161 9.50408 -0.043486 -0.043706 0.139462
0.99648 16.94867 5.88499 0.061451 -0.087698 -0.004494
3.36948 20.06181 7.09775 -0.012080 0.059703 0.010091
4.38862 19.79960 5.84578 0.078486 0.170965 -0.095536
-----------------------------------------------------------------------------------
total drift: 0.002877 -0.011407 -0.037684
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3037691877 eV
energy without entropy= -444.2849553717 energy(sigma->0) = -444.29749792
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.724 0.924 0.061 1.708
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.704 0.928 0.166 1.799
6 0.709 0.931 0.152 1.791
7 0.726 0.938 0.059 1.722
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.771
11 0.628 0.953 0.482 2.064
12 0.725 0.926 0.057 1.708
13 0.723 0.929 0.062 1.714
14 0.725 0.925 0.057 1.706
15 0.724 0.921 0.060 1.704
16 0.710 0.929 0.152 1.790
17 0.706 0.939 0.177 1.821
18 0.725 0.920 0.056 1.701
19 0.706 0.918 0.149 1.772
20 0.726 0.917 0.055 1.698
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.929 0.062 1.714
26 0.705 0.920 0.164 1.788
27 0.709 0.929 0.153 1.791
28 0.725 0.942 0.060 1.727
29 0.706 0.915 0.148 1.769
30 0.725 0.938 0.059 1.722
31 0.706 0.917 0.148 1.772
32 0.725 0.926 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.710 0.935 0.154 1.799
37 0.705 0.924 0.169 1.797
38 0.724 0.923 0.056 1.704
39 0.706 0.918 0.149 1.772
40 0.724 0.922 0.056 1.702
41 0.706 0.916 0.148 1.770
42 0.629 0.964 0.495 2.087
43 1.236 2.972 0.005 4.213
44 1.247 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.248 2.927 0.009 4.184
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.944 0.010 4.198
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.192
56 1.236 2.981 0.005 4.222
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 0.138 0.006 0.000 0.144
63 0.135 0.005 0.000 0.140
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 0.152
67 0.137 0.006 0.000 0.143
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 0.145 0.004 0.000 0.150
74 0.960 2.269 0.008 3.238
75 1.472 3.757 0.005 5.234
76 1.474 3.750 0.006 5.230
77 1.474 3.752 0.006 5.232
78 1.472 3.754 0.005 5.231
79 1.503 3.557 0.004 5.064
80 1.505 3.548 0.004 5.056
--------------------------------------------------
tot 61.82 110.43 5.03 177.28
total amount of memory used by VASP MPI-rank0 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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): 783.443
User time (sec): 781.691
System time (sec): 1.752
Elapsed time (sec): 783.541
Maximum memory used (kb): 1582348.
Average memory used (kb): N/A
Minor page faults: 180149
Major page faults: 0
Voluntary context switches: 8209