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 22:09:49
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 0.008 0.001 0.005 0.001 2*-0.001 0.054 -0.009 0.001 0.01 0.001 0.005 0 0.001 -0.004 0 0.014 0.002 0.001 0 0.009 0.004 0.001 -0.03 -0.004 0.002 -0.011 0.042 0.01 0.006 2*0 0.001 -0.002 -0.011 0.02 -0.001 0.002 0 3*0.001 2*0 0.001 2*0 0.002 0 0.005 -0.001 0.01 0 -0.002 0 0.001 18*0
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 0.99 0.32 0.75
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 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 Cl 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
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
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 = 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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-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
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 Cl 06Sep2000 :
energy of atom 3 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.002 0.460 0.078- 3 2.34 12 2.38 22 2.40 18 2.47
2 0.991 0.542 0.432- 43 1.66 23 2.35 4 2.35 11 2.39
3 0.259 0.461 0.195- 10 2.32 1 2.34 4 2.36 20 2.38
4 0.244 0.540 0.310- 44 1.68 2 2.35 21 2.36 3 2.36
5 0.989 0.235 0.431- 49 1.73 25 2.29 6 2.29 16 2.33
6 0.239 0.235 0.316- 50 1.72 24 2.29 5 2.29 8 2.33
7 0.989 0.308 0.062- 8 2.34 27 2.34 18 2.37
8 0.239 0.308 0.186- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.989 0.384 0.436- 10 2.34 29 2.34 11 2.37 16 2.37
10 0.239 0.384 0.312- 3 2.32 9 2.34 28 2.34 8 2.37
11 0.994 0.463 0.554- 32 2.34 9 2.37 13 2.38 2 2.39
12 0.999 0.538 0.953- 45 1.70 14 2.32 33 2.36 1 2.38
13 0.242 0.463 0.686- 30 2.38 11 2.38 19 2.41 14 2.41
14 0.231 0.541 0.815- 41 1.70 12 2.32 31 2.35 13 2.41
15 0.239 0.235 0.816- 51 1.64 34 2.29 17 2.33
16 0.989 0.308 0.562- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.239 0.308 0.686- 15 2.33 16 2.34 19 2.37
18 0.989 0.384 0.936- 19 2.34 38 2.34 7 2.37 1 2.47
19 0.239 0.384 0.812- 18 2.34 37 2.34 17 2.37 13 2.41
20 0.498 0.464 0.056- 48 2.06 3 2.38 22 2.38 37 2.40 31 2.47
21 0.493 0.547 0.438- 42 1.70 23 2.34 4 2.36 30 2.39
22 0.737 0.462 0.196- 29 2.33 23 2.35 20 2.38 1 2.40
23 0.738 0.541 0.309- 46 1.69 21 2.34 2 2.35 22 2.35
24 0.489 0.235 0.431- 6 2.29 25 2.29
25 0.739 0.235 0.316- 52 1.70 24 2.29 5 2.29 27 2.33
26 0.489 0.308 0.062- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.739 0.308 0.186- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.489 0.384 0.436- 10 2.34 29 2.34 30 2.45
29 0.739 0.384 0.312- 22 2.33 9 2.34 28 2.34 27 2.37
30 0.490 0.467 0.554- 32 2.35 13 2.38 21 2.39 28 2.45
31 0.476 0.549 0.944- 47 1.68 14 2.35 33 2.38 20 2.47
32 0.743 0.462 0.677- 11 2.34 30 2.35 33 2.41 38 2.45
33 0.739 0.527 0.840- 48 1.75 12 2.36 31 2.38 32 2.41
34 0.489 0.235 0.931- 53 1.70 35 2.29 15 2.29 26 2.33
35 0.739 0.235 0.816- 54 1.67 34 2.29 36 2.33
36 0.739 0.308 0.686- 35 2.33 16 2.34 38 2.37
37 0.489 0.384 0.936- 19 2.34 38 2.34 26 2.37 20 2.40
38 0.739 0.384 0.812- 18 2.34 37 2.34 36 2.37 32 2.45
39 0.165 0.654 0.819- 41 1.72 56 2.12
40 0.499 0.666 0.495- 42 1.63 57 2.02 55 2.04 58 2.08
41 0.180 0.596 0.734- 14 1.70 39 1.72
42 0.506 0.603 0.525- 40 1.63 21 1.70
43 0.978 0.595 0.522- 59 0.99 2 1.66
44 0.245 0.587 0.200- 60 1.01 4 1.68
45 0.999 0.594 0.038- 61 1.01 12 1.70
46 0.751 0.591 0.205- 62 1.00 23 1.69
47 0.490 0.602 0.037- 63 1.01 31 1.68
48 0.698 0.471 0.930- 64 1.00 33 1.75 20 2.06
49 0.974 0.181 0.529- 67 0.97 5 1.73
50 0.235 0.181 0.220- 68 0.98 6 1.72
51 0.169 0.175 0.790- 69 0.99 15 1.64
52 0.768 0.180 0.228- 70 0.99 25 1.70
53 0.500 0.182 0.029- 71 0.99 34 1.70
54 0.808 0.179 0.752- 72 1.00 35 1.67
55 0.412 0.676 0.319- 40 2.04
56 0.909 0.676 0.768- 39 2.12
57 0.724 0.707 0.501- 40 2.02
58 0.342 0.702 0.626- 40 2.08
59 0.056 0.597 0.594- 43 0.99
60 0.140 0.593 0.145- 44 1.01
61 0.899 0.596 0.099- 45 1.01
62 0.649 0.597 0.149- 46 1.00
63 0.393 0.602 0.101- 47 1.01
64 0.804 0.449 0.946- 48 1.00
65 0.193 0.775 0.482- 74 1.03
66 0.253 0.759 0.340- 74 1.03
67 0.985 0.147 0.490- 49 0.97
68 0.117 0.171 0.194- 50 0.98
69 0.043 0.170 0.774- 51 0.99
70 0.685 0.176 0.159- 52 0.99
71 0.400 0.179 0.086- 53 0.99
72 0.845 0.181 0.664- 54 1.00
73 0.266 0.821 0.393- 74 1.01
74 0.283 0.783 0.414- 73 1.01 65 1.03 66 1.03
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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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)
0.002437570 0.460210090 0.078066180
0.990697160 0.541768670 0.432025960
0.258554690 0.460885740 0.195317490
0.243626430 0.540232690 0.309748290
0.989316600 0.234991120 0.431383340
0.239316600 0.234991120 0.316397940
0.989316600 0.307908480 0.062000480
0.239316600 0.307908480 0.185780800
0.989316600 0.384412610 0.435612930
0.239316600 0.384412610 0.312168350
0.994127800 0.463013600 0.553657370
0.999216510 0.537530120 0.952864460
0.242018690 0.462764390 0.686376240
0.230783390 0.540577460 0.814819030
0.239316600 0.234991120 0.816397940
0.989316600 0.307908480 0.562000480
0.239316600 0.307908480 0.685780800
0.989316600 0.384412610 0.935612930
0.239316600 0.384412610 0.812168350
0.498065100 0.464029690 0.055771090
0.492636760 0.546786350 0.437516060
0.737060300 0.462075340 0.196135650
0.738281400 0.541200000 0.309467600
0.489316600 0.234991120 0.431383340
0.739316600 0.234991120 0.316397940
0.489316600 0.307908480 0.062000480
0.739316600 0.307908480 0.185780800
0.489316600 0.384412610 0.435612930
0.739316600 0.384412610 0.312168350
0.489814490 0.466618720 0.554188060
0.475649510 0.548639040 0.944434520
0.743078600 0.461830540 0.676599360
0.738967610 0.526725900 0.839783090
0.489316600 0.234991120 0.931383340
0.739316600 0.234991120 0.816397940
0.739316600 0.307908480 0.685780800
0.489316600 0.384412610 0.935612930
0.739316600 0.384412610 0.812168350
0.164637590 0.653524580 0.819066510
0.499336440 0.665721790 0.494998540
0.180083880 0.596072240 0.734426620
0.505726230 0.602657390 0.524656700
0.978067410 0.594792690 0.521591800
0.244707390 0.587171570 0.200134010
0.998865130 0.593705930 0.038092230
0.751120420 0.590947130 0.205403290
0.489671550 0.601778550 0.036866970
0.697734040 0.470766860 0.930044430
0.974183700 0.181320100 0.528809610
0.234695800 0.180991070 0.219538280
0.169082630 0.174988810 0.790457630
0.768255300 0.180363030 0.228066410
0.500072620 0.182425180 0.028714420
0.807962340 0.178691680 0.752188050
0.412451800 0.675890320 0.318737840
0.908971250 0.676287700 0.767658630
0.724015960 0.707226260 0.500542930
0.342002390 0.702337450 0.625836210
0.056278630 0.596979420 0.594003580
0.140432100 0.592942560 0.145027370
0.898554700 0.596068800 0.098654460
0.648970450 0.597063450 0.149458830
0.392948940 0.601765670 0.100516840
0.804415360 0.448932760 0.946206980
0.192692800 0.774693730 0.481655330
0.252640420 0.759059640 0.340113390
0.985124640 0.146902530 0.489620670
0.116874030 0.170948610 0.193608000
0.042902850 0.170096660 0.774196120
0.685231150 0.176290470 0.158771300
0.399818270 0.178652750 0.085980000
0.844943210 0.180603370 0.663603110
0.266374590 0.821198710 0.392910720
0.282706450 0.782812760 0.414159670
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
----------------------------------------------------------------------------------------
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= 184
number of dos NEDOS = 301 number of ions NIONS = 74
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 = 40 14 4 15 1
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 = 2 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 35.45 1.00 14.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 292.0000 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 = 0.14E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.42 191.80
Fermi-wavevector in a.u.,A,eV,Ry = 0.847691 1.601904 9.776884 0.718581
Thomas-Fermi vector in A = 1.963237
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
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 38
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)
0.00243757 0.46021009 0.07806618
0.99069716 0.54176867 0.43202596
0.25855469 0.46088574 0.19531749
0.24362643 0.54023269 0.30974829
0.98931660 0.23499112 0.43138334
0.23931660 0.23499112 0.31639794
0.98931660 0.30790848 0.06200048
0.23931660 0.30790848 0.18578080
0.98931660 0.38441261 0.43561293
0.23931660 0.38441261 0.31216835
0.99412780 0.46301360 0.55365737
0.99921651 0.53753012 0.95286446
0.24201869 0.46276439 0.68637624
0.23078339 0.54057746 0.81481903
0.23931660 0.23499112 0.81639794
0.98931660 0.30790848 0.56200048
0.23931660 0.30790848 0.68578080
0.98931660 0.38441261 0.93561293
0.23931660 0.38441261 0.81216835
0.49806510 0.46402969 0.05577109
0.49263676 0.54678635 0.43751606
0.73706030 0.46207534 0.19613565
0.73828140 0.54120000 0.30946760
0.48931660 0.23499112 0.43138334
0.73931660 0.23499112 0.31639794
0.48931660 0.30790848 0.06200048
0.73931660 0.30790848 0.18578080
0.48931660 0.38441261 0.43561293
0.73931660 0.38441261 0.31216835
0.48981449 0.46661872 0.55418806
0.47564951 0.54863904 0.94443452
0.74307860 0.46183054 0.67659936
0.73896761 0.52672590 0.83978309
0.48931660 0.23499112 0.93138334
0.73931660 0.23499112 0.81639794
0.73931660 0.30790848 0.68578080
0.48931660 0.38441261 0.93561293
0.73931660 0.38441261 0.81216835
0.16463759 0.65352458 0.81906651
0.49933644 0.66572179 0.49499854
0.18008388 0.59607224 0.73442662
0.50572623 0.60265739 0.52465670
0.97806741 0.59479269 0.52159180
0.24470739 0.58717157 0.20013401
0.99886513 0.59370593 0.03809223
0.75112042 0.59094713 0.20540329
0.48967155 0.60177855 0.03686697
0.69773404 0.47076686 0.93004443
0.97418370 0.18132010 0.52880961
0.23469580 0.18099107 0.21953828
0.16908263 0.17498881 0.79045763
0.76825530 0.18036303 0.22806641
0.50007262 0.18242518 0.02871442
0.80796234 0.17869168 0.75218805
0.41245180 0.67589032 0.31873784
0.90897125 0.67628770 0.76765863
0.72401596 0.70722626 0.50054293
0.34200239 0.70233745 0.62583621
0.05627863 0.59697942 0.59400358
0.14043210 0.59294256 0.14502737
0.89855470 0.59606880 0.09865446
0.64897045 0.59706345 0.14945883
0.39294894 0.60176567 0.10051684
0.80441536 0.44893276 0.94620698
0.19269280 0.77469373 0.48165533
0.25264042 0.75905964 0.34011339
0.98512464 0.14690253 0.48962067
0.11687403 0.17094861 0.19360800
0.04290285 0.17009666 0.77419612
0.68523115 0.17629047 0.15877130
0.39981827 0.17865275 0.08598000
0.84494321 0.18060337 0.66360311
0.26637459 0.82119871 0.39291072
0.28270645 0.78281276 0.41415967
position of ions in cartesian coordinates (Angst):
0.01867934 11.65537278 0.84602349
7.59181141 13.72094169 4.68197766
1.98133044 11.67248443 2.11670642
1.86693370 13.68204115 3.35682275
7.58123204 5.95143210 4.67501342
1.83390704 5.95143210 3.42888674
7.58123204 7.79815175 0.67191532
1.83390704 7.79815175 2.01335483
7.58123204 9.73571064 4.72085058
1.83390704 9.73571064 3.38304957
7.61810074 11.72637504 6.00012887
7.65709604 13.61359533 10.32643990
1.85461342 11.72006349 7.43843777
1.76851620 13.69077287 8.83040568
1.83390704 5.95143210 8.84751674
7.58123204 7.79815175 6.09054532
1.83390704 7.79815175 7.43198483
7.58123204 9.73571064 10.13948058
1.83390704 9.73571064 8.80167957
3.81672267 11.75210873 0.60440580
3.77512476 13.84802046 4.74147530
5.64816678 11.70261248 2.12557303
5.65752420 13.70653944 3.35378084
3.74968204 5.95143210 4.67501342
5.66545704 5.95143210 3.42888674
3.74968204 7.79815175 0.67191532
5.66545704 7.79815175 2.01335483
3.74968204 9.73571064 4.72085058
5.66545704 9.73571064 3.38304957
3.75349742 11.81767903 6.00588010
3.64494976 13.89494205 10.23508245
5.69428562 11.69641262 7.33248318
5.66278269 13.33996549 9.10094769
3.74968204 5.95143210 10.09364342
5.66545704 5.95143210 8.84751674
5.66545704 7.79815175 7.43198483
3.74968204 9.73571064 10.13948058
5.66545704 9.73571064 8.80167957
1.26163432 16.55129422 8.87643673
3.82646507 16.86020320 5.36442788
1.38000078 15.09624476 7.95917223
3.87543067 15.26302159 5.68584107
7.49502837 15.06383863 5.65262595
1.87521720 14.87082462 2.16890430
7.65440338 15.03631512 0.41281540
5.75591089 14.96644520 2.22600886
3.75240205 15.24076391 0.39953694
5.34680572 11.92273565 10.07913330
7.46526711 4.59214912 5.73084723
1.79849738 4.58381604 2.37919342
1.29569710 4.43180160 8.56639486
5.88721719 4.56791017 2.47161498
3.83210649 4.62013659 0.31118564
6.19149621 4.52558123 8.15165747
3.16065939 17.11773342 3.45424484
6.96553759 17.12779755 8.31931616
5.54820670 17.91135371 5.42451387
2.62079851 17.78753873 6.78234973
0.43126877 15.11922019 6.43737124
1.07614523 15.01698186 1.57169932
6.88571452 15.09615764 1.06914403
4.97312546 15.12134835 1.61972420
3.01120702 15.24043771 1.08932713
6.16431535 11.36976087 10.25429106
1.47662420 19.62004834 5.21982404
1.93600880 19.22409625 3.68589724
7.54910863 3.72048286 5.30614650
0.89561738 4.32947869 2.09818023
0.32876883 4.30790203 8.39016464
5.25099483 4.46476770 1.72064586
3.06384738 4.52459528 0.93178761
6.47488431 4.57399707 7.19163944
2.04125512 20.79784277 4.25807563
2.16640780 19.82567252 4.48835603
--------------------------------------------------------------------------------------------------------
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 1280632. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8306. kBytes
fftplans : 75476. kBytes
grid : 251919. kBytes
one-center: 454. kBytes
wavefun : 914477. 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 292.0000000 magnetization 0.1460000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2361
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3064
total energy-change (2. order) : 0.1754325E+04 (-0.9890141E+04)
number of electron 292.0000000 magnetization 0.1460000
augmentation part 292.0000000 magnetization 0.1460000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -32980.96146218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.17447487
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.01014984
eigenvalues EBANDS = -380.51848852
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1754.32542313 eV
energy without entropy = 1754.33557297 energy(sigma->0) = 1754.32880641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3880
total energy-change (2. order) :-0.1870121E+04 (-0.1797585E+04)
number of electron 292.0000000 magnetization 0.1460000
augmentation part 292.0000000 magnetization 0.1460000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -32980.96146218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.17447487
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = 0.00650356
eigenvalues EBANDS = -2250.65593188
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.79536682 eV
energy without entropy = -115.80187038 energy(sigma->0) = -115.79753468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.2889338E+03 (-0.2850742E+03)
number of electron 292.0000000 magnetization 0.1460000
augmentation part 292.0000000 magnetization 0.1460000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -32980.96146218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.17447487
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.03414034
eigenvalues EBANDS = -2539.54908155
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.72916039 eV
energy without entropy = -404.69502006 energy(sigma->0) = -404.71778028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3632
total energy-change (2. order) :-0.1303781E+02 (-0.1297850E+02)
number of electron 292.0000000 magnetization 0.1460000
augmentation part 292.0000000 magnetization 0.1460000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -32980.96146218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.17447487
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.03170046
eigenvalues EBANDS = -2552.58933119
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76697016 eV
energy without entropy = -417.73526970 energy(sigma->0) = -417.75640334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.4582904E+00 (-0.4580116E+00)
number of electron 292.0000021 magnetization 0.1373723
augmentation part -1.4473190 magnetization 0.0830614
Broyden mixing:
rms(total) = 0.39870E+01 rms(broyden)= 0.39844E+01
rms(prec ) = 0.41403E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -32980.96146218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.17447487
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.03183551
eigenvalues EBANDS = -2553.04748658
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.22526060 eV
energy without entropy = -418.19342509 energy(sigma->0) = -418.21464876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3728
total energy-change (2. order) : 0.2719836E+02 (-0.1131181E+02)
number of electron 292.0000017 magnetization 0.1294552
augmentation part -3.0388024 magnetization 0.0709178
Broyden mixing:
rms(total) = 0.23852E+01 rms(broyden)= 0.23845E+01
rms(prec ) = 0.24117E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0584
1.0584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33336.52371449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.57916276
PAW double counting = 16049.44233169 -15379.21317091
entropy T*S EENTRO = -0.01784407
eigenvalues EBANDS = -2186.16387089
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.02689752 eV
energy without entropy = -391.00905345 energy(sigma->0) = -391.02094950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1180402E+00 (-0.1710887E+01)
number of electron 292.0000020 magnetization 0.1212224
augmentation part -3.6103418 magnetization 0.0602073
Broyden mixing:
rms(total) = 0.11039E+01 rms(broyden)= 0.11036E+01
rms(prec ) = 0.11280E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1751
1.1751 1.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33405.04893198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.63198361
PAW double counting = 23165.54164595 -22496.21027823
entropy T*S EENTRO = -0.02437273
eigenvalues EBANDS = -2121.90519276
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.14493776 eV
energy without entropy = -391.12056503 energy(sigma->0) = -391.13681351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3952
total energy-change (2. order) : 0.6060966E+00 (-0.2465783E+00)
number of electron 292.0000020 magnetization 0.1112411
augmentation part -3.3894153 magnetization 0.0419871
Broyden mixing:
rms(total) = 0.51801E+00 rms(broyden)= 0.51796E+00
rms(prec ) = 0.53111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4550
2.3163 1.0243 1.0243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33427.67356941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 181.17150514
PAW double counting = 25990.91216509 -25321.72150433
entropy T*S EENTRO = -0.02391083
eigenvalues EBANDS = -2100.07373519
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.53884114 eV
energy without entropy = -390.51493031 energy(sigma->0) = -390.53087087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) : 0.7748088E-01 (-0.1054656E+00)
number of electron 292.0000019 magnetization 0.1054699
augmentation part -3.3206809 magnetization 0.0651837
Broyden mixing:
rms(total) = 0.15764E+00 rms(broyden)= 0.15761E+00
rms(prec ) = 0.19005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3333
2.5018 1.0363 1.0363 0.7587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33481.84702410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.96355778
PAW double counting = 28400.76162231 -27732.18382061
entropy T*S EENTRO = -0.02936546
eigenvalues EBANDS = -2048.99653857
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.46136026 eV
energy without entropy = -390.43199480 energy(sigma->0) = -390.45157178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3520
total energy-change (2. order) : 0.2122541E-01 (-0.8426342E-01)
number of electron 292.0000020 magnetization 0.1021386
augmentation part -3.3493324 magnetization 0.0296506
Broyden mixing:
rms(total) = 0.99663E-01 rms(broyden)= 0.99642E-01
rms(prec ) = 0.12327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2180
2.5348 1.0499 1.0499 0.9728 0.4827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33501.03980885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.60175063
PAW double counting = 28774.69865191 -28106.17049399
entropy T*S EENTRO = -0.01990562
eigenvalues EBANDS = -2030.38053732
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.44013486 eV
energy without entropy = -390.42022923 energy(sigma->0) = -390.43349965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3440
total energy-change (2. order) : 0.2121963E-01 (-0.1425198E-01)
number of electron 292.0000020 magnetization 0.0969857
augmentation part -3.3623410 magnetization 0.0385441
Broyden mixing:
rms(total) = 0.52585E-01 rms(broyden)= 0.52571E-01
rms(prec ) = 0.57923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2141
2.5615 1.2904 0.9845 0.9845 1.0153 0.4484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33504.14177799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.76473144
PAW double counting = 28816.59066222 -28148.02257825
entropy T*S EENTRO = -0.02656758
eigenvalues EBANDS = -2027.45359345
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.41891522 eV
energy without entropy = -390.39234765 energy(sigma->0) = -390.41005937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) : 0.6650218E-04 (-0.3382047E-02)
number of electron 292.0000020 magnetization 0.0920017
augmentation part -3.3612707 magnetization 0.0399852
Broyden mixing:
rms(total) = 0.32913E-01 rms(broyden)= 0.32900E-01
rms(prec ) = 0.37020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2035
2.5654 1.7232 0.9315 0.9315 0.9195 0.9195 0.4337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33509.48564837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.77535992
PAW double counting = 28771.05049844 -28102.40682739
entropy T*S EENTRO = -0.02778180
eigenvalues EBANDS = -2022.19465790
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.41884872 eV
energy without entropy = -390.39106692 energy(sigma->0) = -390.40958812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) :-0.7593023E-04 (-0.7688029E-03)
number of electron 292.0000020 magnetization 0.0863142
augmentation part -3.3563377 magnetization 0.0387931
Broyden mixing:
rms(total) = 0.18017E-01 rms(broyden)= 0.18013E-01
rms(prec ) = 0.22091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2194
2.5652 2.1142 0.9691 0.9691 1.0036 1.0036 0.6923 0.4377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33513.89828862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.82267301
PAW double counting = 28727.03707586 -28058.35884127
entropy T*S EENTRO = -0.02635344
eigenvalues EBANDS = -2017.86539859
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.41892465 eV
energy without entropy = -390.39257121 energy(sigma->0) = -390.41014017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) :-0.5745249E-03 (-0.4335335E-03)
number of electron 292.0000020 magnetization 0.0803977
augmentation part -3.3551792 magnetization 0.0427664
Broyden mixing:
rms(total) = 0.10298E-01 rms(broyden)= 0.10291E-01
rms(prec ) = 0.14238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2157
2.5176 2.5176 0.8961 0.8961 0.9981 1.0018 1.0018 0.4383 0.6741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33518.25422336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.87491162
PAW double counting = 28700.35224335 -28031.65405823
entropy T*S EENTRO = -0.02665154
eigenvalues EBANDS = -2013.58192941
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.41949918 eV
energy without entropy = -390.39284763 energy(sigma->0) = -390.41061533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3816
total energy-change (2. order) :-0.6899073E-03 (-0.1256241E-03)
number of electron 292.0000020 magnetization 0.0734527
augmentation part -3.3539684 magnetization 0.0474167
Broyden mixing:
rms(total) = 0.69053E-02 rms(broyden)= 0.69038E-02
rms(prec ) = 0.10405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2074
2.5568 2.5568 0.8742 0.8742 1.1389 1.0205 1.0205 0.9348 0.4388 0.6589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33521.57480401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.90002687
PAW double counting = 28677.29001781 -28008.57912165
entropy T*S EENTRO = -0.02630950
eigenvalues EBANDS = -2010.30020700
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42018908 eV
energy without entropy = -390.39387959 energy(sigma->0) = -390.41141925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3352
total energy-change (2. order) :-0.8761126E-03 (-0.9669665E-04)
number of electron 292.0000020 magnetization 0.0625751
augmentation part -3.3533009 magnetization 0.0527910
Broyden mixing:
rms(total) = 0.59898E-02 rms(broyden)= 0.59888E-02
rms(prec ) = 0.86297E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1564
2.5703 2.5703 1.1664 1.0150 1.0150 0.8987 0.8987 0.8557 0.7404 0.4385
0.5516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33524.44493055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.93382085
PAW double counting = 28675.78950624 -28007.07941946
entropy T*S EENTRO = -0.02590443
eigenvalues EBANDS = -2007.46434624
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42106520 eV
energy without entropy = -390.39516077 energy(sigma->0) = -390.41243039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) :-0.1304241E-02 (-0.1513187E-03)
number of electron 292.0000020 magnetization 0.0525303
augmentation part -3.3537165 magnetization 0.0711073
Broyden mixing:
rms(total) = 0.64522E-02 rms(broyden)= 0.64513E-02
rms(prec ) = 0.80004E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0811
2.5716 2.5716 1.1880 1.0130 1.0130 0.8986 0.8986 0.8020 0.8020 0.4385
0.5914 0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33527.55904963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.96308596
PAW double counting = 28677.04134188 -28008.33195325
entropy T*S EENTRO = -0.02537220
eigenvalues EBANDS = -2004.38063059
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42236944 eV
energy without entropy = -390.39699724 energy(sigma->0) = -390.41391204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) :-0.1016306E-02 (-0.1121284E-03)
number of electron 292.0000020 magnetization 0.0500230
augmentation part -3.3537903 magnetization 0.0945746
Broyden mixing:
rms(total) = 0.69504E-02 rms(broyden)= 0.69499E-02
rms(prec ) = 0.79043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3073
2.7948 2.6018 2.6018 1.2650 1.2650 1.0115 1.0115 0.8481 0.8481 0.8363
0.8363 0.4384 0.6360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33529.43424299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.97628734
PAW double counting = 28677.49680988 -28008.78813828
entropy T*S EENTRO = -0.02459667
eigenvalues EBANDS = -2002.51971342
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42338574 eV
energy without entropy = -390.39878907 energy(sigma->0) = -390.41518685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) :-0.1744184E-03 (-0.1115502E-04)
number of electron 292.0000020 magnetization 0.0506189
augmentation part -3.3535610 magnetization 0.1016104
Broyden mixing:
rms(total) = 0.70199E-02 rms(broyden)= 0.70197E-02
rms(prec ) = 0.79000E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2297
2.9199 2.5999 2.5999 1.2754 1.2754 1.0085 1.0085 0.8399 0.8399 0.8363
0.8363 0.4384 0.6393 0.0978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33529.64431727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.97769357
PAW double counting = 28677.84398240 -28009.13542650
entropy T*S EENTRO = -0.02441728
eigenvalues EBANDS = -2002.31128347
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42356016 eV
energy without entropy = -390.39914288 energy(sigma->0) = -390.41542107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.2622457E-04 (-0.5464632E-06)
number of electron 292.0000020 magnetization 0.0580084
augmentation part -3.3535579 magnetization 0.1074905
Broyden mixing:
rms(total) = 0.69989E-02 rms(broyden)= 0.69988E-02
rms(prec ) = 0.78833E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3561
4.7226 2.6125 2.6125 1.4763 1.4763 1.0095 1.0095 0.8019 0.8019 0.8190
0.8190 0.4384 0.6138 0.5639 0.5639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33529.61840006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.97723077
PAW double counting = 28677.52003765 -28008.81145392
entropy T*S EENTRO = -0.02445269
eigenvalues EBANDS = -2002.33670407
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42353394 eV
energy without entropy = -390.39908125 energy(sigma->0) = -390.41538304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3272
total energy-change (2. order) : 0.2420568E-03 (-0.3867805E-04)
number of electron 292.0000020 magnetization 0.0864700
augmentation part -3.3534680 magnetization 0.1164967
Broyden mixing:
rms(total) = 0.72063E-02 rms(broyden)= 0.72060E-02
rms(prec ) = 0.81119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5411
7.1214 2.7716 2.7716 2.1988 1.0261 1.0261 0.8658 0.8658 0.9986 0.9986
0.9201 0.7166 0.7166 0.4385 0.6452 0.5766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33529.53991593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.97432443
PAW double counting = 28673.87810307 -28005.16940680
entropy T*S EENTRO = -0.02486828
eigenvalues EBANDS = -2002.41173677
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42329188 eV
energy without entropy = -390.39842360 energy(sigma->0) = -390.41500246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3280
total energy-change (2. order) : 0.5826777E-03 (-0.4847955E-03)
number of electron 292.0000020 magnetization 0.0954397
augmentation part -3.3541026 magnetization 0.0467563
Broyden mixing:
rms(total) = 0.93843E-02 rms(broyden)= 0.93817E-02
rms(prec ) = 0.10221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5401
7.2946 3.1866 2.6116 2.2652 1.1424 1.1424 1.0659 0.9812 0.9812 0.8157
0.8157 0.7792 0.7792 0.7531 0.4384 0.6207 0.5086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33529.97225407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.98168654
PAW double counting = 28667.72642625 -27999.01964663
entropy T*S EENTRO = -0.02602515
eigenvalues EBANDS = -2001.98310453
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42270920 eV
energy without entropy = -390.39668405 energy(sigma->0) = -390.41403415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3704
total energy-change (2. order) :-0.8220793E-04 (-0.7029429E-04)
number of electron 292.0000020 magnetization 0.1019150
augmentation part -3.3543117 magnetization 0.0238619
Broyden mixing:
rms(total) = 0.79794E-02 rms(broyden)= 0.79781E-02
rms(prec ) = 0.87476E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5164
7.1863 3.4261 2.5866 2.1810 1.1843 1.1843 1.1331 0.8728 0.8728 0.9659
0.9659 0.8464 0.8464 0.4384 0.7164 0.7164 0.6301 0.5418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33530.60086747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.98750883
PAW double counting = 28669.59022247 -28000.88142934
entropy T*S EENTRO = -0.02603567
eigenvalues EBANDS = -2001.36239863
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42279141 eV
energy without entropy = -390.39675575 energy(sigma->0) = -390.41411286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) :-0.3915834E-03 (-0.4368688E-04)
number of electron 292.0000020 magnetization 0.1041798
augmentation part -3.3533858 magnetization 0.0029313
Broyden mixing:
rms(total) = 0.55126E-02 rms(broyden)= 0.55108E-02
rms(prec ) = 0.61829E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4799
7.0333 3.5370 2.4881 2.1382 1.3709 1.3709 1.1144 1.0315 1.0315 0.9013
0.9013 0.8106 0.8106 0.6741 0.6741 0.6952 0.4384 0.5963 0.5005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33531.48396483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.98974655
PAW double counting = 28670.02835374 -28001.31810969
entropy T*S EENTRO = -0.02598873
eigenvalues EBANDS = -2000.48342843
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42318300 eV
energy without entropy = -390.39719426 energy(sigma->0) = -390.41452008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) :-0.5701422E-03 (-0.3436570E-04)
number of electron 292.0000020 magnetization 0.1110814
augmentation part -3.3532646 magnetization 0.0001601
Broyden mixing:
rms(total) = 0.33320E-02 rms(broyden)= 0.33306E-02
rms(prec ) = 0.39899E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4902
7.0462 3.7012 2.3359 2.3359 1.5234 1.5234 1.1183 1.1183 1.0587 1.0587
0.8600 0.8600 1.0111 0.6974 0.6974 0.4384 0.6370 0.6252 0.6252 0.5315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33532.46673602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.99901700
PAW double counting = 28676.50275470 -28007.79314598
entropy T*S EENTRO = -0.02573418
eigenvalues EBANDS = -1999.51011704
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42375314 eV
energy without entropy = -390.39801896 energy(sigma->0) = -390.41517508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3352
total energy-change (2. order) :-0.7527179E-03 (-0.3829568E-04)
number of electron 292.0000020 magnetization 0.1171782
augmentation part -3.3531924 magnetization -0.0145729
Broyden mixing:
rms(total) = 0.29622E-02 rms(broyden)= 0.29610E-02
rms(prec ) = 0.33373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5163
6.9822 4.0623 2.3993 2.2555 2.2555 1.2734 1.2734 1.1756 1.1756 0.8315
0.8315 0.9589 0.9589 0.9024 0.9024 0.7152 0.7152 0.4384 0.6480 0.5788
0.5093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33533.66099850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 186.00074102
PAW double counting = 28681.30120685 -28012.59191153
entropy T*S EENTRO = -0.02537025
eigenvalues EBANDS = -1998.31838183
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42450586 eV
energy without entropy = -390.39913560 energy(sigma->0) = -390.41604910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3392
total energy-change (2. order) :-0.4945264E-03 (-0.4197892E-04)
number of electron 292.0000020 magnetization 0.1208263
augmentation part -3.3531116 magnetization -0.0246200
Broyden mixing:
rms(total) = 0.27020E-02 rms(broyden)= 0.27012E-02
rms(prec ) = 0.28889E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4564
6.9908 4.0787 2.4249 2.2674 2.2674 1.2735 1.2735 1.1548 1.1548 0.8322
0.8322 0.9655 0.9655 0.9151 0.9151 0.7051 0.7051 0.4384 0.6504 0.5753
0.5068 0.1481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33534.53470301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.99719502
PAW double counting = 28681.02732166 -28012.31761866
entropy T*S EENTRO = -0.02494909
eigenvalues EBANDS = -1997.44245468
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42500038 eV
energy without entropy = -390.40005129 energy(sigma->0) = -390.41668402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) :-0.8533330E-04 (-0.7025905E-05)
number of electron 292.0000020 magnetization 0.1225537
augmentation part -3.3530990 magnetization -0.0296855
Broyden mixing:
rms(total) = 0.26974E-02 rms(broyden)= 0.26970E-02
rms(prec ) = 0.28500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4738
6.9712 4.1500 2.4159 2.2710 2.2710 1.2417 1.2969 1.2969 1.1599 1.1599
0.8379 0.8379 0.9580 0.9580 0.9416 0.9416 0.7008 0.7008 0.4384 0.6413
0.5951 0.5951 0.5168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33534.61330077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.99669900
PAW double counting = 28680.48386428 -28011.77415372
entropy T*S EENTRO = -0.02487335
eigenvalues EBANDS = -1997.36352955
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42508572 eV
energy without entropy = -390.40021237 energy(sigma->0) = -390.41679460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.6256289E-04 (-0.1746492E-05)
number of electron 292.0000020 magnetization 0.1249136
augmentation part -3.3531122 magnetization -0.0301389
Broyden mixing:
rms(total) = 0.25663E-02 rms(broyden)= 0.25663E-02
rms(prec ) = 0.27083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4472
6.9459 4.1720 1.8468 2.4060 2.2957 2.2957 1.2970 1.2970 1.1460 1.1460
0.8372 0.8372 0.9785 0.9785 0.9189 0.9189 0.6920 0.6920 0.4384 0.6437
0.5768 0.5768 0.5210 0.2736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33534.66512622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.99630824
PAW double counting = 28680.66720971 -28011.95750676
entropy T*S EENTRO = -0.02477851
eigenvalues EBANDS = -1997.31146311
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42514828 eV
energy without entropy = -390.40036977 energy(sigma->0) = -390.41688877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.6177217E-04 (-0.2135351E-05)
number of electron 292.0000020 magnetization 0.1208247
augmentation part -3.3531321 magnetization -0.0378310
Broyden mixing:
rms(total) = 0.25131E-02 rms(broyden)= 0.25131E-02
rms(prec ) = 0.26406E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7194
7.4600 7.4600 4.7120 2.7313 2.4542 1.9317 1.3463 1.3463 1.0134 1.0134
1.0169 1.0169 1.0361 0.8423 0.8423 0.8074 0.8074 0.8610 0.7104 0.7104
0.4384 0.6440 0.6440 0.6264 0.5132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33534.69433871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.99642507
PAW double counting = 28680.67857160 -28011.96884192
entropy T*S EENTRO = -0.02469178
eigenvalues EBANDS = -1997.28254270
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42521005 eV
energy without entropy = -390.40051827 energy(sigma->0) = -390.41697946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2648
total energy-change (2. order) : 0.1216469E-03 (-0.7382210E-05)
number of electron 292.0000020 magnetization 0.1127095
augmentation part -3.3531197 magnetization -0.0400230
Broyden mixing:
rms(total) = 0.25384E-02 rms(broyden)= 0.25384E-02
rms(prec ) = 0.26817E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8728
11.7177 7.3419 5.0398 2.8426 2.4326 2.0101 1.3494 1.3494 1.1353 1.1353
1.0615 1.0615 0.8504 0.8504 0.9133 0.9133 0.9496 0.9496 0.7390 0.7390
0.6394 0.6229 0.6229 0.4384 0.5128 0.4758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33534.65245900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.99578548
PAW double counting = 28680.12101001 -28011.41125985
entropy T*S EENTRO = -0.02488781
eigenvalues EBANDS = -1997.32348563
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42508840 eV
energy without entropy = -390.40020059 energy(sigma->0) = -390.41679247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3216
total energy-change (2. order) : 0.1748154E-03 (-0.2739176E-04)
number of electron 292.0000020 magnetization 0.0986699
augmentation part -3.3530121 magnetization -0.0436860
Broyden mixing:
rms(total) = 0.25529E-02 rms(broyden)= 0.25526E-02
rms(prec ) = 0.27236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0821
17.9381 7.2033 5.5921 2.9850 2.3739 2.0120 1.4171 1.4171 1.1352 1.1352
1.0569 1.0319 1.0319 0.9687 0.9687 0.8491 0.8491 0.7149 0.7149 0.7757
0.7757 0.4384 0.6202 0.5783 0.5213 0.5554 0.5554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33534.63399912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.99462475
PAW double counting = 28679.58833869 -28010.87820260
entropy T*S EENTRO = -0.02524107
eigenvalues EBANDS = -1997.34064263
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42491359 eV
energy without entropy = -390.39967252 energy(sigma->0) = -390.41649990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.2715722E-03 (-0.8074341E-04)
number of electron 292.0000020 magnetization 0.0626706
augmentation part -3.3530063 magnetization -0.0626402
Broyden mixing:
rms(total) = 0.23298E-02 rms(broyden)= 0.23290E-02
rms(prec ) = 0.25305E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1927
21.3452 7.2038 6.0151 3.0450 2.2552 2.2552 1.3842 1.3842 1.0890 1.0890
1.1796 1.1796 1.1043 1.0393 1.0393 0.8517 0.8517 0.7645 0.7645 0.7207
0.7207 0.4384 0.6926 0.6926 0.6351 0.6351 0.5105 0.5105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33534.65030010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.99345691
PAW double counting = 28678.97308458 -28010.26278603
entropy T*S EENTRO = -0.02578585
eigenvalues EBANDS = -1997.32251991
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42464202 eV
energy without entropy = -390.39885617 energy(sigma->0) = -390.41604673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) : 0.2118346E-03 (-0.3531682E-03)
number of electron 292.0000020 magnetization 0.0272158
augmentation part -3.3533323 magnetization -0.0528619
Broyden mixing:
rms(total) = 0.18439E-02 rms(broyden)= 0.18382E-02
rms(prec ) = 0.20632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2513
22.8471 7.2183 6.6712 3.1453 2.4634 2.4634 1.3966 1.3966 1.5584 1.0992
1.0992 1.0430 1.0430 1.0524 1.0524 0.8479 0.8479 0.8561 0.8561 0.8599
0.7445 0.7445 0.4384 0.6508 0.6508 0.5871 0.5871 0.5200 0.5462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33534.86890245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.99411021
PAW double counting = 28681.09590811 -28012.38563325
entropy T*S EENTRO = -0.02666914
eigenvalues EBANDS = -1997.10345205
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42443018 eV
energy without entropy = -390.39776104 energy(sigma->0) = -390.41554047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3376
total energy-change (2. order) :-0.6799464E-04 (-0.3202168E-03)
number of electron 292.0000020 magnetization 0.0102604
augmentation part -3.3537812 magnetization -0.0247072
Broyden mixing:
rms(total) = 0.17486E-02 rms(broyden)= 0.17412E-02
rms(prec ) = 0.19477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2335
23.2985 7.2159 6.8337 3.2346 2.4394 2.4394 1.8192 1.4278 1.4278 1.1070
1.1070 1.0465 1.0465 1.0750 1.0750 0.8487 0.8487 0.8732 0.8732 0.7583
0.7583 0.8368 0.4384 0.6741 0.6433 0.6433 0.5716 0.5716 0.5138 0.5590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33535.12715422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.99692339
PAW double counting = 28683.82619969 -28015.11658385
entropy T*S EENTRO = -0.02718117
eigenvalues EBANDS = -1996.84691040
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42449818 eV
energy without entropy = -390.39731700 energy(sigma->0) = -390.41543779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3352
total energy-change (2. order) :-0.2082839E-03 (-0.1002163E-03)
number of electron 292.0000020 magnetization 0.0045699
augmentation part -3.3538845 magnetization -0.0105081
Broyden mixing:
rms(total) = 0.13293E-02 rms(broyden)= 0.13257E-02
rms(prec ) = 0.14959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1881
21.9634 7.2238 6.9822 3.5640 2.5864 2.4393 1.7721 1.4530 1.4530 1.1118
1.1118 1.2362 1.2362 1.1161 1.1161 0.8503 0.8503 0.9107 0.9107 0.8814
0.8814 0.7465 0.7465 0.4384 0.6762 0.6762 0.6124 0.6124 0.6173 0.5219
0.5330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33535.21982910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.99693435
PAW double counting = 28683.68576112 -28014.97655605
entropy T*S EENTRO = -0.02736976
eigenvalues EBANDS = -1996.75385541
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42470646 eV
energy without entropy = -390.39733670 energy(sigma->0) = -390.41558321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) :-0.3693150E-03 (-0.1385198E-04)
number of electron 292.0000020 magnetization -0.0023125
augmentation part -3.3533670 magnetization -0.0099135
Broyden mixing:
rms(total) = 0.14911E-02 rms(broyden)= 0.14901E-02
rms(prec ) = 0.15837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1818
21.7121 7.2253 7.3172 4.0906 2.6662 2.6662 2.0964 1.4476 1.4476 1.4611
1.1004 1.1004 1.0712 1.0712 0.8496 0.8496 0.9939 0.9939 0.8911 0.8911
0.9629 0.7535 0.7535 0.7273 0.7273 0.4384 0.6045 0.6045 0.6260 0.6260
0.5256 0.5256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33535.31786549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.99378239
PAW double counting = 28681.26601087 -28012.55635301
entropy T*S EENTRO = -0.02740784
eigenvalues EBANDS = -1996.65345108
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42507577 eV
energy without entropy = -390.39766793 energy(sigma->0) = -390.41593983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3216
total energy-change (2. order) :-0.1390696E-03 (-0.1810067E-04)
number of electron 292.0000020 magnetization -0.0043047
augmentation part -3.3533793 magnetization -0.0031897
Broyden mixing:
rms(total) = 0.96245E-03 rms(broyden)= 0.96189E-03
rms(prec ) = 0.10184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1779
21.9483 7.2265 7.6715 4.3933 2.7194 2.7194 2.0598 1.4540 1.4540 1.6401
1.1027 1.1027 1.1170 1.1170 1.0361 1.0361 0.8524 0.8524 0.9226 0.9226
0.8721 0.7584 0.7584 0.7458 0.7458 0.4384 0.6936 0.6355 0.6355 0.6189
0.5176 0.5522 0.5522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33535.42596548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.99429142
PAW double counting = 28680.66351928 -28011.95413130
entropy T*S EENTRO = -0.02741316
eigenvalues EBANDS = -1996.54572399
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42521484 eV
energy without entropy = -390.39780169 energy(sigma->0) = -390.41607713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2760
total energy-change (2. order) :-0.8383526E-04 (-0.4141693E-05)
number of electron 292.0000020 magnetization -0.0019184
augmentation part -3.3535659 magnetization 0.0020121
Broyden mixing:
rms(total) = 0.55684E-03 rms(broyden)= 0.55626E-03
rms(prec ) = 0.60298E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1747
21.8598 7.2276 7.9179 4.9012 2.7556 2.7556 2.2809 1.7312 1.4595 1.4595
1.1070 1.1070 1.1645 1.1645 1.0122 1.0122 0.8530 0.8530 0.9095 0.9095
0.9025 0.9025 0.7445 0.7445 0.7803 0.7803 0.4384 0.7136 0.5181 0.6051
0.6051 0.6017 0.6017 0.5616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33535.48950218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.99440198
PAW double counting = 28680.88835025 -28012.17895871
entropy T*S EENTRO = -0.02740619
eigenvalues EBANDS = -1996.48239221
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42529868 eV
energy without entropy = -390.39789249 energy(sigma->0) = -390.41616328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) :-0.8431074E-04 (-0.2293622E-05)
number of electron 292.0000020 magnetization 0.0000678
augmentation part -3.3535688 magnetization 0.0019784
Broyden mixing:
rms(total) = 0.37299E-03 rms(broyden)= 0.37286E-03
rms(prec ) = 0.40790E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1779
21.6654 8.0042 7.2277 5.5934 2.8692 2.8692 2.4989 1.4550 1.4550 1.7409
1.5997 1.0973 1.0973 1.0058 1.0058 0.9816 0.9816 0.8538 0.8538 0.9936
0.9936 0.9737 0.7560 0.7560 0.7772 0.7772 0.4384 0.7176 0.7176 0.6101
0.6101 0.6226 0.5181 0.5552 0.5552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33535.52836462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.99388773
PAW double counting = 28680.55868162 -28011.84912754
entropy T*S EENTRO = -0.02739766
eigenvalues EBANDS = -1996.44327090
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42538299 eV
energy without entropy = -390.39798533 energy(sigma->0) = -390.41625044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.4581988E-04 (-0.1022690E-05)
number of electron 292.0000020 magnetization -0.0003093
augmentation part -3.3535474 magnetization -0.0007961
Broyden mixing:
rms(total) = 0.27936E-03 rms(broyden)= 0.27913E-03
rms(prec ) = 0.29587E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1935
21.7639 7.2268 8.2872 6.2913 3.4022 2.8392 2.4251 1.9243 1.4497 1.4497
1.7448 1.0993 1.0993 1.0970 1.0970 0.8533 0.8533 0.9344 0.9344 1.0002
1.0002 1.0304 0.8463 0.8463 0.7475 0.7475 0.7203 0.7203 0.4384 0.6099
0.6099 0.6339 0.5181 0.6046 0.5605 0.5605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33535.55610845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.99364503
PAW double counting = 28680.29466764 -28011.58485120
entropy T*S EENTRO = -0.02740089
eigenvalues EBANDS = -1996.41558934
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42542881 eV
energy without entropy = -390.39802792 energy(sigma->0) = -390.41629518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.2959202E-04 (-0.1337531E-05)
number of electron 292.0000020 magnetization 0.0007401
augmentation part -3.3535112 magnetization 0.0007158
Broyden mixing:
rms(total) = 0.37601E-03 rms(broyden)= 0.37591E-03
rms(prec ) = 0.38749E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2008
21.7399 8.9086 7.2271 6.7586 3.7579 2.8111 2.4275 2.0912 1.4543 1.4543
1.6257 1.1042 1.1042 1.0739 1.0739 0.9640 0.9640 0.8532 0.8532 1.0606
1.0043 1.0043 0.9278 0.9278 0.7558 0.7558 0.7426 0.7426 0.4384 0.6882
0.6247 0.6247 0.6242 0.6242 0.5181 0.5599 0.5599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33535.58001601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.99329010
PAW double counting = 28679.97013068 -28011.26008262
entropy T*S EENTRO = -0.02741299
eigenvalues EBANDS = -1996.39157595
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42545840 eV
energy without entropy = -390.39804541 energy(sigma->0) = -390.41632074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.1018715E-04 (-0.7379120E-06)
number of electron 292.0000020 magnetization 0.0013049
augmentation part -3.3534902 magnetization 0.0003735
Broyden mixing:
rms(total) = 0.36019E-03 rms(broyden)= 0.36012E-03
rms(prec ) = 0.37219E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1876
21.6981 9.1563 7.2274 7.0564 3.9783 2.7818 2.4781 2.1324 1.4576 1.4576
1.6432 1.0969 1.0969 1.0484 1.0484 1.1749 1.1749 1.0418 1.0418 0.8521
0.8521 0.9167 0.9167 0.9096 0.7555 0.7555 0.7358 0.7358 0.4384 0.6758
0.6758 0.6722 0.6047 0.6047 0.6249 0.5175 0.5461 0.5461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33535.59963955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.99346064
PAW double counting = 28680.21239495 -28011.50236356
entropy T*S EENTRO = -0.02741314
eigenvalues EBANDS = -1996.37211632
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42546859 eV
energy without entropy = -390.39805545 energy(sigma->0) = -390.41633088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3651201E-05 (-0.3410904E-06)
number of electron 292.0000020 magnetization 0.0013049
augmentation part -3.3534902 magnetization 0.0003735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 21905.46515574
-Hartree energ DENC = -33535.61026098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.99376134
PAW double counting = 28680.50802867 -28011.79809081
entropy T*S EENTRO = -0.02740946
eigenvalues EBANDS = -1996.36170939
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.42547224 eV
energy without entropy = -390.39806278 energy(sigma->0) = -390.41633576
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -88.8549 2 -89.0337 3 -88.5655 4 -89.1567 5 -89.2735
6 -89.2527 7 -88.9555 8 -88.8248 9 -88.9147 10 -88.7879
11 -88.8558 12 -89.1916 13 -89.0984 14 -89.3246 15 -89.7597
16 -88.9694 17 -89.2095 18 -89.0768 19 -89.0717 20 -88.9722
21 -89.5719 22 -88.7174 23 -89.2188 24 -88.9049 25 -89.0617
26 -88.8198 27 -88.7960 28 -89.0370 29 -88.8350 30 -89.0416
31 -89.3647 32 -88.9614 33 -89.2485 34 -89.3450 35 -89.7449
36 -89.1244 37 -88.8431 38 -89.0549 39 -89.8086 40 -91.2862
41 -76.2696 42 -76.6733 43 -75.5975 44 -76.0601 45 -76.3338
46 -76.2846 47 -76.1526 48 -76.9359 49 -76.6739 50 -76.3067
51 -76.3898 52 -75.8199 53 -75.9519 54 -76.5911 55 -96.2418
56 -95.6028 57 -96.1379 58 -96.6534 59 -39.3254 60 -39.3782
61 -39.4935 62 -39.6245 63 -39.3640 64 -40.7055 65 -38.0954
66 -38.0688 67 -40.8281 68 -40.3073 69 -39.9757 70 -39.4877
71 -39.5781 72 -39.9666 73 -38.3068 74 -67.7327
E-fermi : 0.1734 XC(G=0): -5.5243 alpha+bet : -5.6561
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -21.0381 1.00000
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143 -0.3343 1.00097
144 -0.0308 1.02717
145 0.0548 0.91684
146 0.2052 0.36749
147 0.5315 -0.01480
148 0.6959 -0.00069
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -20.9298 1.00000
4 -20.7835 1.00000
5 -20.7536 1.00000
6 -20.6991 1.00000
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20 -11.0959 1.00000
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k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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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 116.56810 116.56810 116.56810
Ewald 26833.34578-31717.49546 26789.56216 -129.32233 245.94950 -2.26964
Hartree 30382.03022-26923.11074 30076.73749 -91.07841 121.50727 4.62170
E(xc) -1102.82553 -1102.67053 -1101.59116 -0.26470 0.32195 -0.05085
Local -61196.35289 54690.95306-60811.88921 217.33998 -351.96908 -1.11919
n-local 1470.57223 1463.71770 1458.94682 1.41544 4.95624 2.55342
augment -216.55395 -215.77626 -215.88206 0.20989 -1.50625 -0.94394
Kinetic 3725.34579 3680.31925 3685.97389 1.48966 -23.27009 -1.70206
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.1297522 -7.4948912 -1.5739691 -0.2104625 -4.0104536 1.0894415
in kB 9.2399260 -5.7092873 -1.1989823 -0.1603213 -3.0549919 0.8298899
external PRESSURE = 0.7772188 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.916E+00 0.924E+02 0.594E+02 0.113E+01 -.923E+02 -.664E+02 -.205E+01 -.137E+00 0.700E+01 0.121E-03 -.112E-04 -.359E-03
0.832E+01 -.141E+03 0.205E+02 -.915E+01 0.149E+03 -.226E+02 0.724E+00 -.725E+01 0.160E+01 -.587E-04 0.169E-03 -.106E-04
-.114E+02 -.477E+03 0.269E+02 0.373E+02 0.470E+03 -.186E+02 -.261E+02 0.556E+01 -.797E+01 -.263E-03 0.304E-03 0.792E-04
-----------------------------------------------------------------------------------------------
0.135E+03 -.113E+02 0.462E+02 0.853E-13 0.625E-12 -.494E-12 -.135E+03 0.112E+02 -.461E+02 0.690E-03 0.423E-02 0.229E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.01868 11.65537 0.84602 -0.026439 -0.018400 0.060635
7.59181 13.72094 4.68198 0.042440 0.022343 0.072749
1.98133 11.67248 2.11671 -0.031275 -0.050760 -0.016645
1.86693 13.68204 3.35682 -0.189064 -0.087640 -0.011174
7.58123 5.95143 4.67501 -0.245174 -0.176756 1.021589
1.83391 5.95143 3.42889 0.272981 -0.597664 -1.149669
7.58123 7.79815 0.67192 -0.022844 -0.198050 -0.708257
1.83391 7.79815 2.01335 -0.192413 0.543165 0.043317
7.58123 9.73571 4.72085 0.089819 -0.083647 0.166917
1.83391 9.73571 3.38305 0.144607 -0.320650 -0.024895
7.61810 11.72638 6.00013 0.006103 0.005120 -0.024611
7.65710 13.61360 10.32644 0.005156 -0.056741 0.006732
1.85461 11.72006 7.43844 -0.009612 0.096146 0.024170
1.76852 13.69077 8.83041 0.024768 -0.124108 0.090834
1.83391 5.95143 8.84752 -0.476745 0.450065 0.118854
7.58123 7.79815 6.09055 0.011499 0.361427 -0.331972
1.83391 7.79815 7.43198 0.120018 -0.027520 -0.217520
7.58123 9.73571 10.13948 0.437069 -0.124359 0.794811
1.83391 9.73571 8.80168 0.107280 0.156192 -0.402571
3.81672 11.75211 0.60441 -0.006755 0.078811 0.025059
3.77512 13.84802 4.74148 -0.011262 -0.073064 -0.233191
5.64817 11.70261 2.12557 0.060070 -0.110779 -0.063372
5.65752 13.70654 3.35378 0.223340 -0.155016 -0.030537
3.74968 5.95143 4.67501 -0.024870 0.579268 1.642859
5.66546 5.95143 3.42889 -0.089322 -0.521811 -1.260478
3.74968 7.79815 0.67192 -0.038393 0.545910 -0.306813
5.66546 7.79815 2.01335 0.153559 0.524079 -0.021954
3.74968 9.73571 4.72085 -0.030165 -0.106097 0.439339
5.66546 9.73571 3.38305 -0.176972 -0.066923 0.003294
3.75350 11.81768 6.00588 -0.017316 -0.477139 0.103255
3.64495 13.89494 10.23508 -0.057665 0.005458 -0.078126
5.69429 11.69641 7.33248 0.004121 0.042195 -0.007410
5.66278 13.33997 9.10095 -0.027963 -0.056803 0.035314
3.74968 5.95143 10.09364 0.005269 -0.938614 1.401688
5.66546 5.95143 8.84752 0.745182 0.505682 -0.512246
5.66546 7.79815 7.43198 -0.165718 -0.009427 0.081092
3.74968 9.73571 10.13948 -0.442603 -0.107177 0.642827
5.66546 9.73571 8.80168 -0.271437 -0.211315 -1.251658
1.26163 16.55129 8.87644 -0.003553 -0.109978 -0.046748
3.82647 16.86020 5.36443 0.010655 0.254171 -0.159169
1.38000 15.09624 7.95917 0.031730 0.270974 0.009464
3.87543 15.26302 5.68584 -0.015350 0.098551 0.022359
7.49503 15.06384 5.65263 0.019732 -0.004842 0.039704
1.87522 14.87082 2.16890 0.110641 0.155321 0.020182
7.65440 15.03632 0.41282 0.093060 0.022399 -0.071813
5.75591 14.96645 2.22601 -0.010625 0.163591 -0.052740
3.75240 15.24076 0.39954 0.072618 -0.072243 -0.070801
5.34681 11.92274 10.07913 0.018076 -0.021160 0.009004
7.46527 4.59215 5.73085 -0.006435 0.025259 0.008737
1.79850 4.58382 2.37919 -0.012074 -0.007359 0.003994
1.29570 4.43180 8.56639 -0.010235 -0.005047 0.000434
5.88722 4.56791 2.47161 -0.020050 -0.003941 -0.022749
3.83211 4.62014 0.31119 -0.019162 -0.007335 0.013609
6.19150 4.52558 8.15166 -0.003647 -0.000291 -0.004099
3.16066 17.11773 3.45424 -0.054339 -0.135419 0.107935
6.96554 17.12780 8.31932 0.063021 0.073363 0.131124
5.54821 17.91135 5.42451 0.186206 -0.163470 0.065625
2.62080 17.78754 6.78235 0.076276 -0.147754 -0.081421
0.43127 15.11922 6.43737 -0.058264 -0.029981 0.023483
1.07615 15.01698 1.57170 -0.009297 -0.155712 -0.046528
6.88571 15.09616 1.06914 -0.090951 0.024424 0.000895
4.97313 15.12135 1.61972 -0.055880 0.006025 0.000642
3.01121 15.24044 1.08933 -0.049377 -0.020609 0.027772
6.16432 11.36976 10.25429 0.001587 0.011786 0.029574
1.47662 19.62005 5.21982 0.058525 0.005273 -0.140744
1.93601 19.22410 3.68590 -0.030786 0.497153 0.159765
7.54911 3.72048 5.30615 0.003641 -0.021323 -0.009778
0.89562 4.32948 2.09818 0.011841 0.002356 0.004930
0.32877 4.30790 8.39016 0.006750 0.003103 0.003819
5.25099 4.46477 1.72065 0.015167 0.005026 0.020818
3.06385 4.52460 0.93179 0.014521 0.002735 -0.014451
6.47488 4.57400 7.19164 -0.004147 -0.000786 0.003453
2.04126 20.79784 4.25808 -0.104221 0.612873 -0.435946
2.16641 19.82567 4.48836 -0.134925 -0.542538 0.327431
-----------------------------------------------------------------------------------
total drift: -0.096557 -0.044425 0.036001
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -390.4254722406 eV
energy without entropy= -390.3980627843 energy(sigma->0) = -390.41633576
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 10.9 %
volume of typ 2: 1.1 %
volume of typ 3: 0.8 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.734 0.915 0.059 1.707
2 0.706 0.930 0.164 1.800
3 0.735 0.942 0.061 1.737
4 0.708 0.924 0.153 1.785
5 0.716 0.948 0.142 1.806
6 0.714 0.932 0.148 1.795
7 0.753 0.848 0.046 1.648
8 0.729 0.935 0.064 1.728
9 0.723 0.929 0.062 1.715
10 0.727 0.932 0.067 1.725
11 0.724 0.929 0.057 1.710
12 0.719 0.924 0.149 1.792
13 0.723 0.902 0.054 1.680
14 0.710 0.918 0.147 1.776
15 0.748 0.857 0.156 1.761
16 0.728 0.931 0.064 1.723
17 0.774 0.825 0.047 1.647
18 0.731 0.909 0.064 1.705
19 0.725 0.916 0.061 1.702
20 0.716 0.866 0.094 1.676
21 0.707 0.898 0.144 1.748
22 0.731 0.928 0.059 1.719
23 0.708 0.928 0.149 1.785
24 0.812 0.789 0.033 1.635
25 0.714 0.940 0.160 1.814
26 0.726 0.947 0.060 1.734
27 0.729 0.937 0.063 1.729
28 0.759 0.829 0.045 1.632
29 0.726 0.929 0.065 1.720
30 0.724 0.903 0.056 1.683
31 0.723 0.891 0.149 1.763
32 0.735 0.899 0.057 1.691
33 0.741 0.888 0.112 1.741
34 0.713 0.936 0.156 1.806
35 0.750 0.847 0.140 1.737
36 0.770 0.833 0.047 1.650
37 0.734 0.920 0.062 1.716
38 0.733 0.905 0.067 1.705
39 0.879 0.621 0.132 1.632
40 0.642 0.865 0.314 1.821
41 1.258 2.903 0.006 4.167
42 1.244 2.936 0.006 4.187
43 1.249 2.933 0.010 4.191
44 1.244 2.953 0.009 4.205
45 1.249 2.931 0.009 4.190
46 1.245 2.939 0.009 4.192
47 1.251 2.924 0.010 4.185
48 1.271 2.934 0.013 4.218
49 1.245 2.930 0.010 4.185
50 1.249 2.917 0.010 4.176
51 1.250 2.930 0.010 4.190
52 1.249 2.918 0.010 4.176
53 1.247 2.923 0.010 4.179
54 1.250 2.924 0.010 4.183
55 1.332 2.845 0.019 4.196
56 1.334 2.827 0.014 4.175
57 1.331 2.840 0.019 4.190
58 1.333 2.831 0.018 4.182
59 0.144 0.006 0.000 0.151
60 0.137 0.006 0.000 0.144
61 0.136 0.006 0.000 0.142
62 0.140 0.006 0.000 0.146
63 0.137 0.006 0.000 0.143
64 0.147 0.006 0.000 0.153
65 0.162 0.004 0.000 0.166
66 0.160 0.004 0.000 0.164
67 0.153 0.006 0.000 0.159
68 0.151 0.006 0.000 0.157
69 0.143 0.006 0.000 0.149
70 0.145 0.006 0.000 0.151
71 0.144 0.006 0.000 0.150
72 0.139 0.006 0.000 0.145
73 0.167 0.004 0.000 0.171
74 0.984 2.209 0.020 3.213
--------------------------------------------------
tot 55.32 90.47 4.16 149.95
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 0.000 -0.000
2 0.000 0.000 0.000 0.000
3 -0.000 -0.000 -0.000 -0.000
4 0.000 -0.000 -0.000 -0.000
5 0.000 0.000 -0.000 0.000
6 -0.000 -0.000 0.000 -0.000
7 0.000 0.000 -0.000 0.000
8 0.000 0.000 0.000 0.000
9 -0.000 -0.000 0.000 -0.000
10 0.000 0.000 0.000 0.000
11 0.000 0.000 0.000 0.000
12 0.000 0.000 0.000 0.000
13 0.000 0.000 0.000 0.000
14 0.000 0.000 0.000 0.000
15 -0.000 -0.000 0.000 -0.000
16 0.000 -0.000 0.000 0.000
17 0.000 0.000 -0.000 0.000
18 0.000 0.000 0.000 0.000
19 -0.000 -0.000 0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 -0.000 -0.000 -0.000
22 -0.000 -0.000 -0.000 -0.000
23 0.000 -0.000 -0.000 -0.000
24 -0.000 -0.000 0.000 -0.000
25 -0.000 -0.000 0.000 -0.000
26 -0.000 0.000 0.000 0.000
27 0.000 0.000 0.000 0.000
28 -0.000 -0.000 0.000 -0.000
29 0.000 0.000 0.000 0.000
30 -0.000 0.000 -0.000 0.000
31 0.000 -0.000 -0.000 -0.000
32 0.000 0.000 0.000 0.000
33 0.000 0.000 0.000 0.000
34 -0.000 -0.000 -0.000 -0.000
35 -0.000 -0.000 0.000 -0.000
36 0.000 0.000 -0.000 0.000
37 0.000 0.000 0.000 0.000
38 -0.000 -0.000 0.000 -0.000
39 -0.000 -0.000 -0.000 -0.000
40 -0.000 -0.000 -0.000 -0.000
41 0.000 0.000 -0.000 0.000
42 -0.000 -0.000 -0.000 -0.000
43 0.000 0.000 -0.000 0.000
44 0.000 0.000 -0.000 0.000
45 0.000 0.000 -0.000 0.000
46 0.000 0.000 -0.000 0.000
47 0.000 0.000 -0.000 0.000
48 0.000 0.000 -0.000 0.000
49 -0.000 -0.000 0.000 -0.000
50 -0.000 -0.000 -0.000 -0.000
51 -0.000 -0.000 -0.000 -0.000
52 -0.000 -0.000 0.000 -0.000
53 -0.000 -0.000 -0.000 -0.000
54 -0.000 -0.000 -0.000 -0.000
55 0.000 0.000 -0.000 0.000
56 0.000 -0.000 -0.000 -0.000
57 0.000 -0.000 -0.000 -0.000
58 0.000 0.000 -0.000 0.000
59 -0.000 0.000 0.000 -0.000
60 -0.000 -0.000 0.000 -0.000
61 -0.000 0.000 0.000 -0.000
62 -0.000 0.000 0.000 -0.000
63 -0.000 0.000 0.000 -0.000
64 -0.000 0.000 0.000 0.000
65 -0.000 -0.000 -0.000 -0.000
66 -0.000 -0.000 -0.000 -0.000
67 -0.000 -0.000 -0.000 -0.000
68 -0.000 0.000 -0.000 -0.000
69 -0.000 -0.000 -0.000 -0.000
70 0.000 -0.000 -0.000 0.000
71 0.000 -0.000 -0.000 -0.000
72 -0.000 -0.000 -0.000 -0.000
73 0.000 -0.000 -0.000 0.000
74 -0.000 -0.000 0.000 -0.000
--------------------------------------------------
tot -0.00 0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 1280632. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8306. kBytes
fftplans : 75476. kBytes
grid : 251919. kBytes
one-center: 454. kBytes
wavefun : 914477. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1749.408
User time (sec): 1745.536
System time (sec): 3.872
Elapsed time (sec): 1749.372
Maximum memory used (kb): 2237584.
Average memory used (kb): N/A
Minor page faults: 233083
Major page faults: 0
Voluntary context switches: 17832