Hi,
I have been running into a weired problem while performing PSPW optimization. I get NaN energies after some steps.
Input file:
geometry units angstroms center noautosym noautoz print
system crystal
lat_a 5.1614d0
lat_b 8.9576d0
lat_c 8.5d0
alpha 91.03d0
beta 100.37d0
gamma 89.75d0
end
symmetry group P1
Al 0.50000 0.16700 0.00000
Si 0.74800 0.00000 0.31794
Si 0.75900 0.33100 0.31794
O 0.67100 0.00400 0.12431
O 0.72100 0.31900 0.12431
O 0.22100 0.18600 0.12431
O 0.05500 0.38700 0.38835
O 0.72400 0.16700 0.38835
O 0.55000 0.44800 0.36964
Al 0.00000 0.66700 0.00000
Al 0.50000 0.83300 0.00000
Al 0.00000 0.33300 0.00000
Si 0.24800 0.50000 0.31794
Si 0.25200 0.00000 0.78219
Si 0.75200 0.50000 0.78219
Si 0.25900 0.83100 0.31794
Si 0.24100 0.66900 0.78219
Si 0.74100 0.16900 0.78219
O 0.17100 0.50400 0.12431
O 0.32900 0.99600 0.97581
O 0.82900 0.49600 0.97581
O 0.22100 0.81900 0.12431
O 0.27900 0.68100 0.97581
O 0.77900 0.18100 0.97581
O 0.72100 0.68600 0.12431
O 0.77900 0.81400 0.97581
O 0.27900 0.31400 0.97581
O 0.55500 0.88700 0.38835
O 0.94500 0.61300 0.71178
O 0.44500 0.11300 0.71178
O 0.22400 0.66700 0.38835
O 0.27600 0.83300 0.71178
O 0.77600 0.33300 0.71178
O 0.05000 0.94800 0.36964
O 0.45000 0.55200 0.73049
O 0.95000 0.05200 0.73049
H 0.39073 0.18936 0.20026
H 0.88509 0.68784 0.20528
H 0.60592 0.79940 0.91223
H 0.11037 0.32205 0.90566
end
nwpw
# lmbfgs
XC pw91
dft
mult 1
ewald_rcut 3.0
ewald_ncut 8
# monkhorst-pack 2 2 2
cutoff 40.0
end
driver; clear; maxiter 200; end; task pspw optimize ignore
Output is large, the first 21 steps look fine, this is the last one:
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Wed Jun 14 21:37:41 2017 <<<
================ input data ========================
pseudopotential is not correctly formatted:
Al.vpp
Generated formatted_filename: /lustre/work/chme412/kkoocheki/PPL/perm/Al.vpp
pseudopotential is not correctly formatted:
Si.vpp
Generated formatted_filename: /lustre/work/chme412/kkoocheki/PPL/perm/Si.vpp
pseudopotential is not correctly formatted:
O.vpp
Generated formatted_filename: /lustre/work/chme412/kkoocheki/PPL/perm/O.vpp
pseudopotential is not correctly formatted:
H.vpp
Generated formatted_filename: /lustre/work/chme412/kkoocheki/PPL/perm/H.vpp
input psi filename:/lustre/work/chme412/kkoocheki/PPL/perm/pplopt.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = LDA (Vosko et al) parameterization
elements involved in the cluster:
1: Al valence charge: 3.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 1.241 1.577 1.577
2: Si valence charge: 4.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 1.070 1.286 1.286
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
4: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.843 0.955 0.955
5: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
Al : 4 Si : 8 O : 20 S : 4 H : 4
number of electrons: spin up= 96 ( 96 per task) down= 96 ( 96 per task) (Fourier space)
number of orbitals : spin up= 96 ( 96 per task) down= 96 ( 96 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 9.754 0.043 0.000 >
a2=< 0.000 16.927 0.000 >
a3=< -2.890 -0.289 15.798 >
reciprocal: b1=< 0.644 0.000 0.118 >
b2=< -0.002 0.371 0.006 >
b3=< 0.000 0.000 0.398 >
lattice: a= 9.754 b= 16.927 c= 16.063
alpha= 91.030 beta= 100.370 gamma= 89.750
omega= 2608.3
density cutoff= 80.000 fft= 40x 70x 70( 44574 waves 1392 per task)
wavefnc cutoff= 40.000 fft= 40x 70x 70( 15743 waves 491 per task)
Ewald summation: cut radius= 3.00 and 8
Madelung Wigner-Seitz= 1.59020812 (alpha= 2.56340270 rs= 8.53927591)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
====== Grassmann conjugate gradient iteration ======
>>> ITERATION STARTED AT Wed Jun 14 21:37:44 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
10 -0.4029871877E+03 -0.67218E-04 0.10371E-05
20 -0.4029873303E+03 -0.35802E-05 0.17251E-06
30 -0.4029873364E+03 -0.17360E-06 0.98356E-09
40 -0.4029873366E+03 -0.96578E-07 0.32746E-09
*** tolerance ok. iteration terminated
>>> ITERATION ENDED AT Wed Jun 14 21:38:10 2017 <<<
== Summary Of Results ==
number of electrons: spin up= 96.00000 down= 96.00000 (real space)
total energy : -0.4029873366E+03 ( -0.10075E+02/ion)
total orbital energy: -0.5061941624E+01 ( -0.52729E-01/electron)
hartree energy : 0.1099651422E+03 ( 0.11455E+01/electron)
exc-corr energy : -0.9468591481E+02 ( -0.98631E+00/electron)
ion-ion energy : -0.3173108631E+03 ( -0.79328E+01/ion)
kinetic (planewave) : 0.2615317017E+03 ( 0.27243E+01/electron)
V_local (planewave) : -0.3611204507E+03 ( -0.37617E+01/electron)
V_nl (planewave) : -0.1366951897E+01 ( -0.14239E-01/electron)
V_Coul (planewave) : 0.2199302844E+03 ( 0.22909E+01/electron)
V_xc. (planewave) : -0.1240365251E+03 ( -0.12920E+01/electron)
Virial Coefficient : -0.1019354983E+01
orbital energies:
0.2678365E+00 ( 7.288eV)
0.2620996E+00 ( 7.132eV)
0.2617912E+00 ( 7.124eV)
0.2507476E+00 ( 6.823eV)
0.2464072E+00 ( 6.705eV)
0.2356103E+00 ( 6.411eV)
0.2323930E+00 ( 6.324eV)
0.2230283E+00 ( 6.069eV)
0.2034513E+00 ( 5.536eV)
0.1958812E+00 ( 5.330eV)
0.1957282E+00 ( 5.326eV)
0.1950014E+00 ( 5.306eV)
0.1927615E+00 ( 5.245eV)
0.1840187E+00 ( 5.007eV)
0.1822683E+00 ( 4.960eV)
0.1779693E+00 ( 4.843eV)
0.1743748E+00 ( 4.745eV)
0.1726303E+00 ( 4.698eV)
0.1664157E+00 ( 4.528eV)
0.1642215E+00 ( 4.469eV)
0.1620864E+00 ( 4.411eV)
0.1603094E+00 ( 4.362eV)
0.1567161E+00 ( 4.264eV)
0.1559281E+00 ( 4.243eV)
0.1546516E+00 ( 4.208eV)
0.1463360E+00 ( 3.982eV)
0.1458108E+00 ( 3.968eV)
0.1400328E+00 ( 3.811eV)
0.1399160E+00 ( 3.807eV)
0.1378867E+00 ( 3.752eV)
0.1297862E+00 ( 3.532eV)
0.1236684E+00 ( 3.365eV)
0.1136894E+00 ( 3.094eV)
0.1130217E+00 ( 3.076eV)
0.1095816E+00 ( 2.982eV)
0.1085418E+00 ( 2.954eV)
0.1041635E+00 ( 2.834eV)
0.1031785E+00 ( 2.808eV)
0.1028597E+00 ( 2.799eV)
0.9994219E-01 ( 2.720eV)
0.9706594E-01 ( 2.641eV)
0.9522845E-01 ( 2.591eV)
0.8671942E-01 ( 2.360eV)
0.7629984E-01 ( 2.076eV)
0.7189196E-01 ( 1.956eV)
0.6756477E-01 ( 1.839eV)
0.6705345E-01 ( 1.825eV)
0.6522039E-01 ( 1.775eV)
0.6399573E-01 ( 1.741eV)
0.5466736E-01 ( 1.488eV)
0.5160421E-01 ( 1.404eV)
0.4958333E-01 ( 1.349eV)
0.4114776E-01 ( 1.120eV)
0.3578985E-01 ( 0.974eV)
0.2935532E-01 ( 0.799eV)
0.2832390E-01 ( 0.771eV)
0.2120174E-01 ( 0.577eV)
0.1607140E-01 ( 0.437eV)
0.1302053E-01 ( 0.354eV)
0.1038132E-01 ( 0.282eV)
0.5105994E-02 ( 0.139eV)
-0.5802300E-02 ( -0.158eV)
-0.1046128E-01 ( -0.285eV)
-0.1147962E-01 ( -0.312eV)
-0.1166140E-01 ( -0.317eV)
-0.3878305E-01 ( -1.055eV)
-0.4681664E-01 ( -1.274eV)
-0.5004673E-01 ( -1.362eV)
-0.7984783E-01 ( -2.173eV)
-0.8397646E-01 ( -2.285eV)
-0.1224578E+00 ( -3.332eV)
-0.1235577E+00 ( -3.362eV)
-0.1731054E+00 ( -4.710eV)
-0.1790317E+00 ( -4.872eV)
-0.1848998E+00 ( -5.031eV)
-0.1956548E+00 ( -5.324eV)
-0.4143606E+00 ( -11.275eV)
-0.4162708E+00 ( -11.327eV)
-0.4184511E+00 ( -11.387eV)
-0.4210953E+00 ( -11.459eV)
-0.4338260E+00 ( -11.805eV)
-0.4383924E+00 ( -11.929eV)
-0.4386163E+00 ( -11.935eV)
-0.4393032E+00 ( -11.954eV)
-0.4412795E+00 ( -12.008eV)
-0.4421186E+00 ( -12.031eV)
-0.4431775E+00 ( -12.060eV)
-0.4445694E+00 ( -12.097eV)
-0.4462950E+00 ( -12.144eV)
-0.4558728E+00 ( -12.405eV)
-0.4677403E+00 ( -12.728eV)
-0.4761988E+00 ( -12.958eV)
-0.4931514E+00 ( -13.419eV)
-0.4990317E+00 ( -13.579eV)
-0.4994515E+00 ( -13.591eV)
-0.5242216E+00 ( -14.265eV)
Total PSPW energy : -0.4029873366E+03
=== Spin Contamination ===
<Sexact^2> = 0.000000000000000E+000
<S^2> = 0.000000000000000E+000
== Center of Charge ==
spin up ( 0.0406, 0.0307, 0.0249 )
spin down ( 0.0406, 0.0307, 0.0249 )
total ( 0.0406, 0.0307, 0.0249 )
ionic ( 0.0229, 0.2544, 0.0066 )
crystal ( 0.0011, 0.0060, 0.0038 )
== Crystal Dipole ==
mu = ( -7.5823, -4.7401, -4.0516 ) au
|mu| = 9.8171 au, 24.9512 Debye
== Molecular Dipole wrt Center of Mass ==
mu = ( -3.3922, 42.9590, -3.5111 ) au
|mu| = 43.2356 au, 109.8875 Debye
Translation force removed: ( -0.00018 0.00031 0.00005)
============= Ion Gradients =================
Ion Forces:
1 Al ( -0.001674 0.003095 0.000476 )
2 Si ( 0.000964 -0.000768 0.000026 )
3 Si ( -0.000370 -0.001025 0.001860 )
4 O ( 0.000616 0.002075 -0.000066 )
5 O ( -0.001484 -0.002547 -0.000414 )
6 S ( 0.001722 0.002717 0.000622 )
7 O ( -0.001784 -0.001018 -0.000051 )
8 O ( 0.000179 -0.001875 -0.001774 )
9 O ( 0.000416 -0.000921 -0.000723 )
10 Al ( -0.001135 0.003047 0.000652 )
11 Al ( -0.002821 0.002837 -0.001868 )
12 Al ( -0.000902 0.002560 -0.002555 )
13 Si ( 0.000817 0.000448 0.000836 )
14 Si ( -0.001755 -0.000604 0.000673 )
15 Si ( -0.002290 -0.001585 0.000297 )
16 Si ( -0.000178 -0.000680 0.000933 )
17 Si ( 0.001288 0.001669 -0.000200 )
18 Si ( 0.001334 0.002298 0.000052 )
19 O ( 0.000491 0.002099 -0.000785 )
20 O ( 0.000226 -0.000491 0.001375 )
21 O ( -0.000031 -0.000529 0.000292 )
22 O ( -0.001516 -0.002208 0.000546 )
23 O ( -0.001210 -0.002850 0.000942 )
24 O ( -0.001359 -0.002423 0.001283 )
25 S ( 0.001891 0.002832 -0.000709 )
26 S ( 0.001576 -0.003445 -0.000206 )
27 S ( 0.002521 -0.002031 0.001316 )
28 O ( -0.001551 -0.001053 0.000193 )
29 O ( -0.000968 0.000024 -0.001731 )
30 O ( -0.000790 0.000660 -0.002400 )
31 O ( 0.000014 -0.002877 -0.002249 )
32 O ( 0.000878 -0.001747 -0.001790 )
33 O ( 0.000625 -0.000960 -0.001275 )
34 O ( 0.000277 -0.000918 -0.001199 )
35 O ( 0.000917 -0.000480 0.003077 )
36 O ( 0.001519 -0.000784 0.002379 )
37 H ( 0.000178 -0.001286 -0.001624 )
38 H ( -0.000046 -0.001392 -0.000878 )
39 H ( 0.004351 -0.002127 0.002743 )
40 H ( 0.003019 -0.000853 0.000647 )
C.O.M. ( 0.000000 0.000000 0.000000 )
===============================================
|F| = 0.175303E-01
|F|/nion = 0.438257E-03
max|Fatom|= 0.556619E-02 ( 0.286eV/Angstrom)
output psi filename:/lustre/work/chme412/kkoocheki/PPL/perm/pplopt.movecs
== Timing ==
cputime in seconds
prologue : 0.226687E+01
main loop : 0.260513E+02
epilogue : 0.252847E+01
total : 0.308466E+02
cputime/step: 0.201948E+00 ( 129 evalulations, 32 linesearches)
Time spent doing total step percent
total time : 0.308504E+02 0.239150E+00 100.0 %
i/o time : 0.391458E+01 0.303456E-01 12.7 %
FFTs : 0.332675E+00 0.257887E-02 1.1 %
dot products : 0.114924E+01 0.890886E-02 3.7 %
geodesic : 0.965824E+00 0.748701E-02 3.1 %
ffm_dgemm : 0.172802E+00 0.133955E-02 0.6 %
fmf_dgemm : 0.650563E+00 0.504312E-02 2.1 %
m_diagonalize : 0.650866E-01 0.504547E-03 0.2 %
exchange correlation : 0.423030E+00 0.327930E-02 1.4 %
local pseudopotentials : 0.917196E-03 0.711005E-05 0.0 %
non-local pseudopotentials : 0.134238E+01 0.104061E-01 4.4 %
hartree potentials : 0.983763E-02 0.762607E-04 0.0 %
ion-ion interaction : 0.100725E+00 0.780813E-03 0.3 %
structure factors : 0.194015E-01 0.150399E-03 0.1 %
phase factors : 0.989427E-04 0.766998E-06 0.0 %
masking and packing : 0.317727E+01 0.246300E-01 10.3 %
queue fft : 0.219517E+02 0.170168E+00 71.2 %
queue fft (serial) : 0.403896E+01 0.313098E-01 13.1 %
queue fft (message passing): 0.177802E+02 0.137831E+00 57.6 %
>>> JOB COMPLETED AT Wed Jun 14 21:38:12 2017 <<<
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 21 -402.98733661 -9.2D-04 0.05831 0.02359 0.00132 0.00646 2113.0
This is where I get the NaN energies:
--------
Step 22
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 Al 13.0000 2.81901480 1.36253440 0.01863815
2 Si 14.0000 3.51796527 8.85209956 2.64390883
3 Si 14.0000 3.56867102 2.90858034 2.63887588
4 O 8.0000 3.39686681 8.81796065 1.02019881
5 O 8.0000 3.59803767 2.80396194 1.00768026
6 S 16.0000 0.88932145 1.26019029 1.27346361
7 O 8.0000 -0.14326436 3.29501680 3.25360849
8 O 8.0000 3.20485958 1.40645490 3.15414811
9 O 8.0000 2.42891555 3.96787867 3.09278317
10 Al 13.0000 0.24093700 5.82828499 0.01653505
11 Al 13.0000 1.07033834 7.31022544 8.34291340
12 Al 13.0000 -1.52404105 2.82211917 8.34732764
13 Si 14.0000 0.94040425 4.36163785 2.64292379
14 Si 14.0000 0.28895549 8.83546019 5.73619205
15 Si 14.0000 2.87370756 4.37096155 5.73551224
16 Si 14.0000 0.98692078 7.37635957 2.63359365
17 Si 14.0000 0.24712927 5.82156045 5.71884794
18 Si 14.0000 2.82388340 1.35334174 5.71793788
19 O 8.0000 0.81922027 4.32665465 1.01895260
20 O 8.0000 0.45202981 8.83053570 7.35689927
21 O 8.0000 3.02875385 4.36454402 7.35867783
22 O 8.0000 1.02220667 7.26831579 1.00139830
23 O 8.0000 0.25183695 5.91738873 7.35385678
24 O 8.0000 2.82705041 1.44707794 7.35385705
25 S 16.0000 3.47486968 5.75122973 1.27991570
26 S 16.0000 2.95119994 7.44454551 7.07222769
27 S 16.0000 0.36122457 2.94616971 7.07387994
28 O 8.0000 2.43340768 7.78704348 3.25390389
29 O 8.0000 3.96351071 5.42786887 5.11652239
30 O 8.0000 1.38017994 0.93264750 5.11421655
31 O 8.0000 0.62837693 5.87478286 3.15419958
32 O 8.0000 0.60434816 7.32860846 5.21474492
33 O 8.0000 3.18782402 2.86095811 5.21600371
34 O 8.0000 -0.15450170 8.43394578 3.09320065
35 O 8.0000 1.38872875 4.76186608 5.26116502
36 O 8.0000 3.96643339 0.29470854 5.26446040
37 H 1.0000 1.17080853 1.76134188 2.48413372
38 H 1.0000 3.77191084 6.26600251 2.47937084
39 H 1.0000 2.48586383 7.07197489 5.85998368
40 H 1.0000 -0.06571002 2.52529147 5.87016592
Lattice Parameters
------------------
lattice vectors in angstroms (scale by 1.889725989 to convert to a.u.)
a1=< 5.161 0.023 0.000 >
a2=< 0.000 8.958 0.000 >
a3=< -1.529 -0.153 8.360 >
a= 5.161 b= 8.958 c= 8.500
alpha= 91.030 beta= 100.370 gamma= 89.750
omega= 386.5
reciprocal lattice vectors in a.u.
b1=< 0.644 0.000 0.118 >
b2=< -0.002 0.371 0.006 >
b3=< 0.000 0.000 0.398 >
Atomic Mass
-----------
Al 26.981540
Si 27.976930
O 15.994910
S 31.972070
H 1.007825
****************************************************
* *
* NWPW PSPW Calculation *
* *
* [ (Grassmann/Stiefel manifold implementation) ] *
* *
* [ NorthWest Chemistry implementation ] *
* *
* version #5.10 06/12/02 *
* *
* This code was developed by Eric J. Bylaska, *
* and was based upon algorithms and code *
* developed by the group of Prof. John H. Weare *
* *
****************************************************
>>> JOB STARTED AT Wed Jun 14 21:38:50 2017 <<<
================ input data ========================
pseudopotential is not correctly formatted:
Al.vpp
Generated formatted_filename: /lustre/work/chme412/kkoocheki/PPL/perm/Al.vpp
wavefunction adjust, new psi:pplopt.movecs
- spin, nalpha, nbeta: 1 80
0
input psi filename:/lustre/work/chme412/kkoocheki/PPL/perm/pplopt.movecs
number of processors used: 32
processor grid : 32 x 1
parallel mapping :2d hilbert
parallel mapping : balanced
number of threads : 1
parallel io : off
options:
boundary conditions = periodic (version3)
electron spin = restricted
exchange-correlation = LDA (Vosko et al) parameterization
elements involved in the cluster:
1: Al valence charge: 3.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 1.241 1.577 1.577
2: Si valence charge: 0.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.000 0.000 0.000
3: O valence charge: 6.0000 lmax= 2
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.700 0.700 0.700
4: S valence charge: 6.0000 lmax= 2
comment : Hamann pseudopotential
pseudpotential type : 0
highest angular component : 2
local potential used : 2
number of non-local projections: 4
cutoff = 0.843 0.955 0.955
5: H valence charge: 1.0000 lmax= 1
comment : Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp
pseudpotential type : 0
highest angular component : 1
local potential used : 1
number of non-local projections: 1
cutoff = 0.800 0.800
total charge: 0.000
atomic composition:
Al : 4 Si : 8 O : 20 S : 4 H : 4
number of electrons: spin up= 80 ( 80 per task) down= 80 ( 80 per task) (Fourier space)
number of orbitals : spin up= 80 ( 80 per task) down= 80 ( 80 per task) (Fourier space)
supercell:
cell_name: cell_default
lattice: a1=< 9.754 0.043 0.000 >
a2=< 0.000 16.927 0.000 >
a3=< -2.890 -0.289 15.798 >
reciprocal: b1=< 0.644 0.000 0.118 >
b2=< -0.002 0.371 0.006 >
b3=< 0.000 0.000 0.398 >
lattice: a= 9.754 b= 16.927 c= 16.063
alpha= 91.030 beta= 100.370 gamma= 89.750
omega= 2608.3
density cutoff= 80.000 fft= 40x 70x 70( 44574 waves 1392 per task)
wavefnc cutoff= 40.000 fft= 40x 70x 70( 15743 waves 491 per task)
Ewald summation: cut radius= 3.00 and 8
Madelung Wigner-Seitz= 1.59020812 (alpha= 2.56340270 rs= 8.53927591)
technical parameters:
time step= 5.80 ficticious mass= 400000.0
tolerance=0.100E-06 (energy) 0.100E-06 (density)
maximum iterations = 1000 ( 10 inner 100 outer )
== Energy Calculation ==
====== Grassmann conjugate gradient iteration ======
>>> ITERATION STARTED AT Wed Jun 14 21:38:52 2017 <<<
iter. Energy DeltaE DeltaRho
------------------------------------------------------
- 15 steepest descent iterations performed
10 NaN NaN NaN
20 NaN NaN NaN
30 NaN NaN NaN
40 NaN NaN NaN
50 NaN NaN NaN
60 NaN NaN NaN
70 NaN NaN NaN
80 NaN NaN NaN
90 NaN NaN NaN
100 NaN NaN NaN
110 NaN NaN NaN
120 NaN NaN NaN
130 NaN NaN NaN
140 NaN NaN NaN
150 NaN NaN NaN
160 NaN NaN NaN
170 NaN NaN NaN
180 NaN NaN NaN
190 NaN NaN NaN
200 NaN NaN NaN
210 NaN NaN NaN
220 NaN NaN NaN
230 NaN NaN NaN
240 NaN NaN NaN
250 NaN NaN NaN
260 NaN NaN NaN
270 NaN NaN NaN
280 NaN NaN NaN
290 NaN NaN NaN
300 NaN NaN NaN
310 NaN NaN NaN
320 NaN NaN NaN
330 NaN NaN NaN
340 NaN NaN NaN
350 NaN NaN NaN
360 NaN NaN NaN
370 NaN NaN NaN
380 NaN NaN NaN
390 NaN NaN NaN
400 NaN NaN NaN
410 NaN NaN NaN
420 NaN NaN NaN
430 NaN NaN NaN
440 NaN NaN NaN
450 NaN NaN NaN
Any help appreciated.
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