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RUNNING , /home/giannozz/q-e-pseudolib/test-suite/..//bin/cp.x -input si-vbc-lda-2.in
Program CP v.6.5 starts on 24Apr2020 at 20:26:41
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
Fft bands division: nmany = 1
Reading input from si-vbc-lda-2.in
Job Title: Silicon vbc
Atomic Pseudopotentials Parameters
----------------------------------
Reading pseudopotential for specie # 1 from file :
/home/giannozz/q-e-pseudolib/test-suite/..//pseudo/Si.pz-vbc.UPF
file type is UPF v.2
Main Simulation Parameters (from input)
---------------------------------------
Restart Mode = 1 restart
Number of MD Steps = 50
Print out every 50 MD Steps
Reads from unit = 50
Writes to unit = 50
MD Simulation time step = 12.00
Electronic fictitious mass (emass) = 800.00
emass cut-off = 2.00
Simulation Cell Parameters (from input)
external pressure = 0.00 [KBar]
wmass (calculated) = 31117.79 [AU]
ibrav = 14
alat = 10.60000000
a1 = 10.60000000 0.00000000 0.00000000
a2 = 0.00000000 10.60000000 0.00000000
a3 = 0.00000000 0.00000000 10.60000000
b1 = 0.09433962 0.00000000 0.00000000
b2 = 0.00000000 0.09433962 0.00000000
b3 = 0.00000000 0.00000000 0.09433962
omega = 1191.01600000
Energy Cut-offs
---------------
Ecutwfc = 16.0 Ry, Ecutrho = 64.0 Ry, Ecuts = 64.0 Ry
Gcutwfc = 6.7 , Gcutrho = 13.5 Gcuts = 13.5
modified kinetic energy functional, with parameters:
ecutz = 12.0000 ecsig = 4.0000 ecfix = 12.00
NOTA BENE: refg, mmx = 0.050000 1536
Eigenvalues calculated without the kinetic term contribution
Orthog. with lagrange multipliers : eps = 0.10E-08, max = 30
verlet algorithm for electron dynamics
with friction frice = 0.1000 , grease = 1.0000
Electron dynamics : the temperature is not controlled
Electronic states
-----------------
Number of Electrons= 32, of States = 16
Occupation numbers :
2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00
2.00 2.00 2.00 2.00 2.00 2.00
Exchange and correlations functionals
-------------------------------------
Exchange-correlation= SLA PZ NOGX NOGC
( 1 1 0 0 0 0 0)
Ions Simulation Parameters
--------------------------
Ions are not allowed to move
Initial random displacement of ionic coordinates
specie amplitude
1 0.100000
Ionic position (from input)
sorted by specie, and converted to real a.u. coordinates
Species 1 atoms = 8 mass = 51186.71 (a.u.), 28.08 (amu) rcmax = 0.80 (a.u.)
0.000000 0.000000 0.000000
0.000000 5.300000 5.300000
5.300000 0.000000 5.300000
5.300000 5.300000 0.000000
2.650000 2.650000 2.650000
2.650000 7.950000 7.950000
7.950000 2.650000 7.950000
7.950000 7.950000 2.650000
Ionic position will be re-read from restart file
Cell Dynamics Parameters (from STDIN)
-------------------------------------
internal stress tensor calculated
Starting cell generated from CELLDM
Cell parameters will be re-read from restart file
Constant VOLUME Molecular dynamics
cell parameters are not allowed to move
Verbosity: iverbosity = 1
Simulation dimensions initialization
------------------------------------
unit vectors of full simulation cell
in real space: in reciprocal space (units 2pi/alat):
1 10.6000 0.0000 0.0000 1.0000 0.0000 0.0000
2 0.0000 10.6000 0.0000 0.0000 1.0000 0.0000
3 0.0000 0.0000 10.6000 0.0000 0.0000 1.0000
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 577 577 145 10395 10395 1309
Real Mesh
---------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
27 27 27 27 27 27 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 27 27
Local number of cell to store the grid ( nrxx ) = 19683
Number of x-y planes for each processors:
| 27, 27 |
Smooth Real Mesh
----------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
27 27 27 27 27 27 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 27 27 27
Local number of cell to store the grid ( nrxx ) = 19683
Number of x-y planes for each processors:
| 27, 27 |
Small Box Real Mesh
-------------------
Global Dimensions Local Dimensions Processor Grid
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.
12 12 12 12 12 12 1 1 1
Array leading dimensions ( nr1x, nr2x, nr3x ) = 12 12 12
Local number of cell to store the grid ( nrxx ) = 1728
unit vectors of box grid cell
in real space: in reciprocal space:
4.7111 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 4.7111 0.0000 0.0000 1.0000 0.0000
0.0000 0.0000 4.7111 0.0000 0.0000 1.0000
Reciprocal Space Mesh
---------------------
Large Mesh
Global(ngm_g) MinLocal MaxLocal Average
5198 5198 5198 5198.00
Smooth Mesh
Global(ngms_g) MinLocal MaxLocal Average
5198 5198 5198 5198.00
Wave function Mesh
Global(ngw_g) MinLocal MaxLocal Average
655 655 655 655.00
Small box Mesh
ngb = 448 not distributed to processors
System geometry initialization
------------------------------
cell parameters read from restart file
ibrav = 14 cell parameters
cell at current step : h(t)
10.60000 0.00000 0.00000
0.00000 10.60000 0.00000
0.00000 0.00000 10.60000
cell at previous step : h(t-dt)
10.60000 0.00000 0.00000
0.00000 10.60000 0.00000
0.00000 0.00000 10.60000
unit vectors of box grid cell
in real space: in reciprocal space:
4.7111 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 4.7111 0.0000 0.0000 1.0000 0.0000
0.0000 0.0000 4.7111 0.0000 0.0000 1.0000
Matrix Multiplication Performances
ortho mmul, time for parallel driver = 0.00000 with 1 procs
Constraints matrixes will be distributed block like on
ortho sub-group = 1* 1 procs
Pseudopotentials initialization
-------------------------------
Common initialization
Specie: 1
1 indv= 1 ang. mom= 0
2 indv= 2 ang. mom= 1
3 indv= 2 ang. mom= 1
4 indv= 2 ang. mom= 1
dion
0.7619 0.0000
0.0000 1.8417
Cell parameters from input file are used in electron mass preconditioning
init_tpiba2= 0.35135651
Short Legend and Physical Units in the Output
---------------------------------------------
NFI [int] - step index
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics
TEMPH [K] - Temperature of the fictitious cell dynamics
TEMP [K] - Ionic temperature
ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )
ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian
Randomization of SCALED ionic coordinates
Old Positions New Positions
0.000000 0.000000 0.000000 -0.000185 -0.004238 -0.003903
0.000000 0.500000 0.500000 -0.004267 0.504596 0.501988
0.500000 0.000000 0.500000 0.499161 -0.002517 0.499536
0.500000 0.500000 0.000000 0.503121 0.500029 0.004222
0.250000 0.250000 0.250000 0.247756 0.252197 0.252645
0.250000 0.750000 0.750000 0.245935 0.750297 0.747829
0.750000 0.250000 0.750000 0.748684 0.248164 0.754084
0.750000 0.750000 0.250000 0.752162 0.750485 0.249564
Electronic velocities set to zero
formf: eself= 63.83076
formf: vps(g=0)= -0.0088167 rhops(g=0)= -0.0033585
formf: vps(g=0)= -0.0085339 rhops(g=0)= -0.0031749
formf: vps(g=0)= -0.0085339 rhops(g=0)= -0.0031749
formf: vps(g=0)= -0.0085339 rhops(g=0)= -0.0031749
formf: vps(g=0)= -0.0082350 rhops(g=0)= -0.0030013
formf: sum_g vps(g)= -1.8106621 sum_g rhops(g)= -0.7031023
Delta V(G=0): 0.054021Ry, 1.469978eV
WARNING setting to ZERO ions, electrons and cell velocities without
setting to ZERO all velocities could generate meaningles trajectories
nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0
159 0.001503618285139 0.0 0.00 -31.140929355751 -31.140929355751 -31.140929355751 -31.139425737466 0.0000 0.0000 0.0000 0.0000
160 0.004924983220907 0.0 0.00 -31.146515527919 -31.146515527919 -31.146515527919 -31.141590544698 0.0000 0.0000 0.0000 0.0000
161 0.006681820666003 0.0 0.00 -31.151116617685 -31.151116617685 -31.151116617685 -31.144434797019 0.0000 0.0000 0.0000 0.0000
162 0.004921079218426 0.0 0.00 -31.151420851257 -31.151420851257 -31.151420851257 -31.146499772038 0.0000 0.0000 0.0000 0.0000
163 0.002203638938877 0.0 0.00 -31.149660351973 -31.149660351973 -31.149660351973 -31.147456713034 0.0000 0.0000 0.0000 0.0000
164 0.001130498089823 0.0 0.00 -31.149148049889 -31.149148049889 -31.149148049889 -31.148017551799 0.0000 0.0000 0.0000 0.0000
165 0.001604869000998 0.0 0.00 -31.150380950094 -31.150380950094 -31.150380950094 -31.148776081093 0.0000 0.0000 0.0000 0.0000
166 0.002047927981058 0.0 0.00 -31.151715803655 -31.151715803655 -31.151715803655 -31.149667875674 0.0000 0.0000 0.0000 0.0000
167 0.001691677135468 0.0 0.00 -31.152062743652 -31.152062743652 -31.152062743652 -31.150371066517 0.0000 0.0000 0.0000 0.0000
168 0.001027669324691 0.0 0.00 -31.151830549526 -31.151830549526 -31.151830549526 -31.150802880202 0.0000 0.0000 0.0000 0.0000
169 0.000697122075354 0.0 0.00 -31.151819021403 -31.151819021403 -31.151819021403 -31.151121899328 0.0000 0.0000 0.0000 0.0000
170 0.000708487968134 0.0 0.00 -31.152160854202 -31.152160854202 -31.152160854202 -31.151452366234 0.0000 0.0000 0.0000 0.0000
171 0.000710580653518 0.0 0.00 -31.152478846225 -31.152478846225 -31.152478846225 -31.151768265572 0.0000 0.0000 0.0000 0.0000
172 0.000554444904014 0.0 0.00 -31.152558215024 -31.152558215024 -31.152558215024 -31.152003770120 0.0000 0.0000 0.0000 0.0000
173 0.000374667424398 0.0 0.00 -31.152537719692 -31.152537719692 -31.152537719692 -31.152163052268 0.0000 0.0000 0.0000 0.0000
174 0.000301525924094 0.0 0.00 -31.152599070329 -31.152599070329 -31.152599070329 -31.152297544405 0.0000 0.0000 0.0000 0.0000
175 0.000300596470024 0.0 0.00 -31.152733230799 -31.152733230799 -31.152733230799 -31.152432634329 0.0000 0.0000 0.0000 0.0000
176 0.000278342788496 0.0 0.00 -31.152832181644 -31.152832181644 -31.152832181644 -31.152553838855 0.0000 0.0000 0.0000 0.0000
177 0.000216762601395 0.0 0.00 -31.152862490367 -31.152862490367 -31.152862490367 -31.152645727765 0.0000 0.0000 0.0000 0.0000
178 0.000162068420169 0.0 0.00 -31.152877333494 -31.152877333494 -31.152877333494 -31.152715265074 0.0000 0.0000 0.0000 0.0000
179 0.000140144464023 0.0 0.00 -31.152917584903 -31.152917584903 -31.152917584903 -31.152777440439 0.0000 0.0000 0.0000 0.0000
180 0.000131337518816 0.0 0.00 -31.152967250965 -31.152967250965 -31.152967250965 -31.152835913446 0.0000 0.0000 0.0000 0.0000
181 0.000111906597731 0.0 0.00 -31.152996664077 -31.152996664077 -31.152996664077 -31.152884757479 0.0000 0.0000 0.0000 0.0000
182 0.000084796631209 0.0 0.00 -31.153006080523 -31.153006080523 -31.153006080523 -31.152921283892 0.0000 0.0000 0.0000 0.0000
183 0.000065559526673 0.0 0.00 -31.153015480820 -31.153015480820 -31.153015480820 -31.152949921293 0.0000 0.0000 0.0000 0.0000
184 0.000057786943325 0.0 0.00 -31.153033423542 -31.153033423542 -31.153033423542 -31.152975636599 0.0000 0.0000 0.0000 0.0000
185 0.000052461280937 0.0 0.00 -31.153051344681 -31.153051344681 -31.153051344681 -31.152998883400 0.0000 0.0000 0.0000 0.0000
186 0.000043186819383 0.0 0.00 -31.153060918526 -31.153060918526 -31.153060918526 -31.153017731707 0.0000 0.0000 0.0000 0.0000
187 0.000032685999093 0.0 0.00 -31.153064621407 -31.153064621407 -31.153064621407 -31.153031935408 0.0000 0.0000 0.0000 0.0000
188 0.000025861520937 0.0 0.00 -31.153069178220 -31.153069178220 -31.153069178220 -31.153043316699 0.0000 0.0000 0.0000 0.0000
189 0.000022870652310 0.0 0.00 -31.153076314182 -31.153076314182 -31.153076314182 -31.153053443530 0.0000 0.0000 0.0000 0.0000
190 0.000020526102135 0.0 0.00 -31.153082956999 -31.153082956999 -31.153082956999 -31.153062430896 0.0000 0.0000 0.0000 0.0000
191 0.000017113642930 0.0 0.00 -31.153086944938 -31.153086944938 -31.153086944938 -31.153069831295 0.0000 0.0000 0.0000 0.0000
192 0.000013563442968 0.0 0.00 -31.153089276588 -31.153089276588 -31.153089276588 -31.153075713145 0.0000 0.0000 0.0000 0.0000
193 0.000011086948898 0.0 0.00 -31.153091679260 -31.153091679260 -31.153091679260 -31.153080592311 0.0000 0.0000 0.0000 0.0000
194 0.000009544827613 0.0 0.00 -31.153094360500 -31.153094360500 -31.153094360500 -31.153084815672 0.0000 0.0000 0.0000 0.0000
195 0.000008156960659 0.0 0.00 -31.153096550936 -31.153096550936 -31.153096550936 -31.153088393975 0.0000 0.0000 0.0000 0.0000
196 0.000006678394937 0.0 0.00 -31.153097977702 -31.153097977702 -31.153097977702 -31.153091299308 0.0000 0.0000 0.0000 0.0000
197 0.000005408406422 0.0 0.00 -31.153099068217 -31.153099068217 -31.153099068217 -31.153093659811 0.0000 0.0000 0.0000 0.0000
198 0.000004526277588 0.0 0.00 -31.153100179164 -31.153100179164 -31.153100179164 -31.153095652887 0.0000 0.0000 0.0000 0.0000
199 0.000003867500910 0.0 0.00 -31.153101223556 -31.153101223556 -31.153101223556 -31.153097356055 0.0000 0.0000 0.0000 0.0000
200 0.000003234967742 0.0 0.00 -31.153102008015 -31.153102008015 -31.153102008015 -31.153098773047 0.0000 0.0000 0.0000 0.0000
writing restart file (with schema): ./si_50.save/
restart : 0.00s CPU 0.00s WALL ( 1 calls)
201 0.000002630422300 0.0 0.00 -31.153102553132 -31.153102553132 -31.153102553132 -31.153099922710 0.0000 0.0000 0.0000 0.0000
202 0.000002147199048 0.0 0.00 -31.153103012836 -31.153103012836 -31.153103012836 -31.153100865637 0.0000 0.0000 0.0000 0.0000
203 0.000001798127703 0.0 0.00 -31.153103456040 -31.153103456040 -31.153103456040 -31.153101657913 0.0000 0.0000 0.0000 0.0000
204 0.000001519439376 0.0 0.00 -31.153103843705 -31.153103843705 -31.153103843705 -31.153102324266 0.0000 0.0000 0.0000 0.0000
205 0.000001269153448 0.0 0.00 -31.153104146321 -31.153104146321 -31.153104146321 -31.153102877168 0.0000 0.0000 0.0000 0.0000
206 0.000001054909192 0.0 0.00 -31.153104391098 -31.153104391098 -31.153104391098 -31.153103336189 0.0000 0.0000 0.0000 0.0000
207 0.000000887485935 0.0 0.00 -31.153104611542 -31.153104611542 -31.153104611542 -31.153103724056 0.0000 0.0000 0.0000 0.0000
* Physical Quantities at step: 208
Pressure of Nuclei (GPa) 0.00000 208
Pressure Total (GPa) -0.80342 208
total energy = -31.15310480662 Hartree a.u.
kinetic energy = 12.29369 Hartree a.u.
electrostatic energy = -38.45947 Hartree a.u.
esr = 0.00000 Hartree a.u.
eself = 63.83076 Hartree a.u.
pseudopotential energy = -3.03720 Hartree a.u.
n-l pseudopotential energy = 7.53741 Hartree a.u.
exchange-correlation energy = -9.48753 Hartree a.u.
average potential = 0.00000 Hartree a.u.
Eigenvalues (eV), kp = 1 , spin = 1
-7.27 -3.52 -3.49 -3.46 -3.42 -3.36 -3.33 1.19 1.22 1.24
1.24 1.28 1.28 3.95 4.00 4.02
CELL_PARAMETERS
10.60000000 0.00000000 0.00000000
0.00000000 10.60000000 0.00000000
0.00000000 0.00000000 10.60000000
System Density [g/cm^3] : 2.1136057820
System Volume [A.U.^3] : 1191.0160000000
Center of mass square displacement (a.u.): 0.000166
Total stress (GPa)
-0.79482035 -0.09498846 -0.11375102
-0.09498846 -0.83382299 0.14672659
-0.11375071 0.14672720 -0.78162746
ATOMIC_POSITIONS
Si -0.19621861979623E-02 -0.44922866846399E-01 -0.41368089352614E-01
Si -0.45232659920871E-01 0.53487133503729E+01 0.53210679598053E+01
Si 0.52911092048598E+01 -0.26685130072476E-01 0.52950783936137E+01
Si 0.53330825251217E+01 0.53003074822310E+01 0.44751584328280E-01
Si 0.26262115472147E+01 0.26732905710584E+01 0.26780329820384E+01
Si 0.26069133433703E+01 0.79531447778439E+01 0.79269874304121E+01
Si 0.79360522390673E+01 0.26305352053500E+01 0.79932858093204E+01
Si 0.79729173348272E+01 0.79551441476139E+01 0.26453828647456E+01
ATOMIC_VELOCITIES
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Si 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Forces acting on atoms (au):
Si 0.20498994302790E-02 0.52550349433420E-02 0.42031887355951E-02
Si -0.14198428033267E-02 -0.48438645218915E-02 0.10940790139082E-02
Si -0.63121033413539E-03 0.30808026458399E-02 -0.52690804219417E-04
Si -0.50494860658515E-02 0.15995091843090E-02 -0.15243035138226E-02
Si -0.12517398339957E-02 -0.16884309012646E-02 -0.10080164376953E-02
Si 0.75784946224486E-02 -0.43797893483310E-02 0.13926651159623E-02
Si -0.58555025326413E-03 -0.64922827572567E-03 -0.33283783346481E-02
Si -0.73700578839318E-03 0.16212894445712E-02 -0.73196101477704E-03
Partial temperatures (for each ionic specie)
Species Temp (K) Mean Square Displacement (a.u.)
1 0.00E+00 2.3109E-03
208 0.000000753188229 0.0 0.00 -31.153104806624 -31.153104806624 -31.153104806624 -31.153104053436 0.0000 0.0000 0.0000 0.0000
writing restart file (with schema): ./si_50.save/
restart : 0.00s CPU 0.00s WALL ( 2 calls)
Averaged Physical Quantities
accumulated this run
ekinc : 0.36728 0.00066 (AU)
ekin : 12.70704 12.29565 (AU)
epot : -50.86687 -50.98559 (AU)
total energy : -30.56094 -31.15225 (AU)
temperature : 0.00000 0.00000 (K )
enthalpy : -30.56094 -31.15225 (AU)
econs : -30.56094 -31.15225 (AU)
pressure : 7.51638 -0.77635 (Gpa)
volume : 1191.01600 1191.01600 (AU)
Called by MAIN_LOOP:
initialize : 0.08s CPU 0.10s WALL ( 1 calls)
main_loop : 0.49s CPU 0.49s WALL ( 50 calls)
cpr_total : 0.50s CPU 0.50s WALL ( 1 calls)
Called by INIT_RUN:
init_readfil : 0.01s CPU 0.01s WALL ( 1 calls)
Called by CPR:
cpr_md : 0.50s CPU 0.50s WALL ( 50 calls)
move_electro : 0.38s CPU 0.38s WALL ( 50 calls)
Called by move_electrons:
rhoofr : 0.11s CPU 0.11s WALL ( 50 calls)
vofrho : 0.10s CPU 0.10s WALL ( 50 calls)
dforce : 0.15s CPU 0.15s WALL ( 400 calls)
calphi : 0.00s CPU 0.00s WALL ( 50 calls)
newd : 0.00s CPU 0.00s WALL ( 50 calls)
nlfl : 0.00s CPU 0.00s WALL ( 50 calls)
Called by ortho:
ortho_iter : 0.00s CPU 0.00s WALL ( 50 calls)
rsg : 0.00s CPU 0.00s WALL ( 50 calls)
rhoset : 0.00s CPU 0.00s WALL ( 50 calls)
sigset : 0.00s CPU 0.00s WALL ( 50 calls)
tauset : 0.00s CPU 0.00s WALL ( 50 calls)
ortho : 0.01s CPU 0.01s WALL ( 50 calls)
updatc : 0.00s CPU 0.00s WALL ( 50 calls)
Small boxes:
Low-level routines:
prefor : 0.00s CPU 0.00s WALL ( 51 calls)
nlfq : 0.02s CPU 0.02s WALL ( 50 calls)
nlsm1 : 0.01s CPU 0.01s WALL ( 51 calls)
nlsm2 : 0.02s CPU 0.02s WALL ( 50 calls)
fft : 0.02s CPU 0.02s WALL ( 152 calls)
ffts : 0.02s CPU 0.02s WALL ( 100 calls)
fftw : 0.18s CPU 0.18s WALL ( 1200 calls)
betagx : 0.04s CPU 0.04s WALL ( 1 calls)
qradx : 0.00s CPU 0.00s WALL ( 1 calls)
nlinit : 0.05s CPU 0.05s WALL ( 1 calls)
init_dim : 0.00s CPU 0.00s WALL ( 1 calls)
newnlinit : 0.00s CPU 0.00s WALL ( 1 calls)
from_restart : 0.00s CPU 0.00s WALL ( 1 calls)
strucf : 0.00s CPU 0.00s WALL ( 1 calls)
calbec : 0.01s CPU 0.01s WALL ( 51 calls)
CP : 0.60s CPU 0.63s WALL
This run was terminated on: 20:26:42 24Apr2020
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JOB DONE.
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