<div dir="ltr"><div>Dear All,<div><br></div><div>I am using grex of westgrid to run quantum espresso molecular dynamics. I am trying to run examples as given in espresso-5.0.3-/CPV/examples/autopilot-example for water .</div>
<div><br></div><div><div style="font-family:arial,sans-serif;font-size:13px">Although I dont get any error, my job doesnot complete gas given below. Please have a look and tell me if what is the problem ?<br></div></div>
</div><div><br></div><div><br></div><br clear="all"><div><div style="font-family:arial,sans-serif;font-size:13px"> Program CP v.5.1 starts on 27Jun2014 at 15:37:41 </div><div style="font-family:arial,sans-serif;font-size:13px">
<br></div><div style="font-family:arial,sans-serif;font-size:13px"> This program is part of the open-source Quantum ESPRESSO suite</div><div style="font-family:arial,sans-serif;font-size:13px"> for quantum simulation of materials; please cite</div>
<div style="font-family:arial,sans-serif;font-size:13px"> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div><div style="font-family:arial,sans-serif;font-size:13px"> URL <a href="http://www.quantum-espresso.org/" target="_blank">http://www.quantum-espresso.org</a>", </div>
<div style="font-family:arial,sans-serif;font-size:13px"> in publications or presentations arising from this work. More details at</div><div style="font-family:arial,sans-serif;font-size:13px"> <a href="http://www.quantum-espresso.org/quote" target="_blank">http://www.quantum-espresso.org/quote</a></div>
<div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px"> Parallel version (MPI), running on 4 processors</div><div style="font-family:arial,sans-serif;font-size:13px">
R & G space division: proc/nbgrp/npool/nimage = 4</div><div style="font-family:arial,sans-serif;font-size:13px"> Waiting for input...</div><div style="font-family:arial,sans-serif;font-size:13px"> Reading input from standard input</div>
<div style="font-family:arial,sans-serif;font-size:13px"> ADD_RULE: POWER STEERING</div><div style="font-family:arial,sans-serif;font-size:13px"> Reading rule: DT 5 </div><div style="font-family:arial,sans-serif;font-size:13px">
ADD_RULE: POWER STEERING</div><div style="font-family:arial,sans-serif;font-size:13px"> Reading rule: DT 10 </div><div style="font-family:arial,sans-serif;font-size:13px"> ADD_RULE: POWER STEERING</div>
<div style="font-family:arial,sans-serif;font-size:13px"> Reading rule: DT 15 </div><div style="font-family:arial,sans-serif;font-size:13px"> ADD_RULE: POWER STEERING</div><div style="font-family:arial,sans-serif;font-size:13px">
Reading rule: IPRINT 100 </div><div style="font-family:arial,sans-serif;font-size:13px"> ADD_RULE: POWER STEERING</div><div style="font-family:arial,sans-serif;font-size:13px"> Reading rule: ISAVE 100 </div>
<div style="font-family:arial,sans-serif;font-size:13px"> ADD_RULE: POWER STEERING</div><div style="font-family:arial,sans-serif;font-size:13px"> Reading rule: ION_DYNAMICS DAMP </div><div style="font-family:arial,sans-serif;font-size:13px">
ADD_RULE: POWER STEERING</div><div style="font-family:arial,sans-serif;font-size:13px"> Reading rule: ELECTRON_DAMPING 0.00 </div><div style="font-family:arial,sans-serif;font-size:13px"> ADD_RULE: POWER STEERING</div>
<div style="font-family:arial,sans-serif;font-size:13px"> Reading rule: ISAVE 500 </div><div style="font-family:arial,sans-serif;font-size:13px"> ADD_RULE: POWER STEERING</div><div style="font-family:arial,sans-serif;font-size:13px">
Reading rule: ISAVE 500 </div><div style="font-family:arial,sans-serif;font-size:13px"> ADD_RULE: POWER STEERING</div><div style="font-family:arial,sans-serif;font-size:13px"> Reading rule: ION_TEMPERATURE NOSE </div>
<div style="font-family:arial,sans-serif;font-size:13px"> ADD_RULE: POWER STEERING</div><div style="font-family:arial,sans-serif;font-size:13px"> Reading rule: TEMPW 150 </div><div style="font-family:arial,sans-serif;font-size:13px">
ADD_RULE: POWER STEERING</div><div style="font-family:arial,sans-serif;font-size:13px"> Reading rule: TEMPW 300 </div><div style="font-family:arial,sans-serif;font-size:13px"> ADD_RULE: POWER STEERING</div>
<div style="font-family:arial,sans-serif;font-size:13px"> Reading rule: TEMPW 500 </div><div style="font-family:arial,sans-serif;font-size:13px"> ADD_RULE: POWER STEERING</div><div style="font-family:arial,sans-serif;font-size:13px">
Reading rule: IPRINT 50 </div><div style="font-family:arial,sans-serif;font-size:13px"> ADD_RULE: POWER STEERING</div><div style="font-family:arial,sans-serif;font-size:13px"> Reading rule: ISAVE 50 </div>
<div style="font-family:arial,sans-serif;font-size:13px"> ADD_RULE: POWER STEERING</div><div style="font-family:arial,sans-serif;font-size:13px"> Reading rule: ELECTRON_DAMPING 0.10 </div><div style="font-family:arial,sans-serif;font-size:13px">
ADD_RULE: POWER STEERING</div><div style="font-family:arial,sans-serif;font-size:13px"> Reading rule: ION_DYNAMICS NONE </div><div style="font-family:arial,sans-serif;font-size:13px"> ADD_RULE: POWER STEERING</div>
<div style="font-family:arial,sans-serif;font-size:13px"> Reading rule: ION_TEMPERATURE NOT_CONTROLLED </div><div style="font-family:arial,sans-serif;font-size:13px"> ADD_RULE: POWER STEERING</div><div style="font-family:arial,sans-serif;font-size:13px">
Reading rule: IPRINT 200 </div><div style="font-family:arial,sans-serif;font-size:13px"> ADD_RULE: POWER STEERING</div><div style="font-family:arial,sans-serif;font-size:13px"> Reading rule: ISAVE 200 </div>
<div style="font-family:arial,sans-serif;font-size:13px"> ADD_RULE: POWER STEERING</div><div style="font-family:arial,sans-serif;font-size:13px"> Reading rule: ELECTRON_DAMPING 0.00 </div><div style="font-family:arial,sans-serif;font-size:13px">
ADD_RULE: POWER STEERING</div><div style="font-family:arial,sans-serif;font-size:13px"> Reading rule: ION_DYNAMICS DAMP </div><div style="font-family:arial,sans-serif;font-size:13px"> ADD_RULE: POWER STEERING</div>
<div style="font-family:arial,sans-serif;font-size:13px"> Reading rule: IPRINT 900 </div><div style="font-family:arial,sans-serif;font-size:13px"> ADD_RULE: POWER STEERING</div><div style="font-family:arial,sans-serif;font-size:13px">
Reading rule: ISAVE 500 </div><div style="font-family:arial,sans-serif;font-size:13px"> ADD_RULE: POWER STEERING</div><div style="font-family:arial,sans-serif;font-size:13px"> Reading rule: ELECTRON_DAMPING 0.15 </div>
<div style="font-family:arial,sans-serif;font-size:13px"> ADD_RULE: POWER STEERING</div><div style="font-family:arial,sans-serif;font-size:13px"> Reading rule: ION_TEMPERATURE NOSE </div><div style="font-family:arial,sans-serif;font-size:13px">
ADD_RULE: POWER STEERING</div><div style="font-family:arial,sans-serif;font-size:13px"> Reading rule: TEMPW 800 </div><div style="font-family:arial,sans-serif;font-size:13px"> ADD_RULE: POWER STEERING</div>
<div style="font-family:arial,sans-serif;font-size:13px"> Reading rule: IPRINT 200 </div><div style="font-family:arial,sans-serif;font-size:13px"> ADD_RULE: POWER STEERING</div><div style="font-family:arial,sans-serif;font-size:13px">
Reading rule: ISAVE 200 </div><div style="font-family:arial,sans-serif;font-size:13px"> ADD_RULE: POWER STEERING</div><div style="font-family:arial,sans-serif;font-size:13px"> Reading rule: ELECTRON_DAMPING 0.00 </div>
<div style="font-family:arial,sans-serif;font-size:13px"> ADD_RULE: POWER STEERING</div><div style="font-family:arial,sans-serif;font-size:13px"> Reading rule: IPRINT 50 </div><div style="font-family:arial,sans-serif;font-size:13px">
ADD_RULE: POWER STEERING</div><div style="font-family:arial,sans-serif;font-size:13px"> Reading rule: ISAVE 50 </div><div style="font-family:arial,sans-serif;font-size:13px"> ADD_RULE: POWER STEERING</div>
<div style="font-family:arial,sans-serif;font-size:13px"> Reading rule: ION_DYNAMICS NONE </div><div style="font-family:arial,sans-serif;font-size:13px"> ADD_RULE: POWER STEERING</div><div style="font-family:arial,sans-serif;font-size:13px">
Reading rule: ION_TEMPERATURE NOT_CONTROLLED </div><div style="font-family:arial,sans-serif;font-size:13px"> ADD_RULE: POWER STEERING</div><div style="font-family:arial,sans-serif;font-size:13px"> Reading rule: IPRINT 2000 </div>
<div style="font-family:arial,sans-serif;font-size:13px"> ADD_RULE: POWER STEERING</div><div style="font-family:arial,sans-serif;font-size:13px"> Reading rule: ISAVE 2000 </div><div style="font-family:arial,sans-serif;font-size:13px">
ADD_RULE: POWER STEERING</div><div style="font-family:arial,sans-serif;font-size:13px"> Reading rule: ION_DYNAMICS DAMP </div><div style="font-family:arial,sans-serif;font-size:13px"> ADD_RULE: POWER STEERING</div>
<div style="font-family:arial,sans-serif;font-size:13px"> Reading rule: ION_TEMPERATURE NOSE </div><div style="font-family:arial,sans-serif;font-size:13px"> ADD_RULE: POWER STEERING</div><div style="font-family:arial,sans-serif;font-size:13px">
Reading rule: IPRINT 10000 </div><div style="font-family:arial,sans-serif;font-size:13px"> ADD_RULE: POWER STEERING</div><div style="font-family:arial,sans-serif;font-size:13px"> Reading rule: ISAVE 500 </div>
<div style="font-family:arial,sans-serif;font-size:13px"> ADD_RULE: POWER STEERING</div><div style="font-family:arial,sans-serif;font-size:13px"> Reading rule: ELECTRON_DAMPING 0.00 </div><div style="font-family:arial,sans-serif;font-size:13px">
ADD_RULE: POWER STEERING</div><div style="font-family:arial,sans-serif;font-size:13px"> Reading rule: ION_TEMPERATURE NOSE </div><div style="font-family:arial,sans-serif;font-size:13px">Warning: card EOF ignored</div>
<div style="font-family:arial,sans-serif;font-size:13px">Warning: card $ECHO " RUNNING CP CALCULATION WITH AUTOPILOT OPTION...\C" ignored</div><div style="font-family:arial,sans-serif;font-size:13px">Warning: card $CP_COMMAND < <a href="http://water.autopilot.in/" target="_blank">WATER.AUTOPILOT.IN</a> > WATER.AUTOPILOT.OUT ignored</div>
<div style="font-family:arial,sans-serif;font-size:13px">Warning: card $ECHO " DONE" ignored</div><div style="font-family:arial,sans-serif;font-size:13px">Warning: card EXIT 0 ignored</div><div style="font-family:arial,sans-serif;font-size:13px">
<br></div><div style="font-family:arial,sans-serif;font-size:13px"> Job Title: WATER</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px"><br></div>
<div style="font-family:arial,sans-serif;font-size:13px"> Atomic Pseudopotentials Parameters</div><div style="font-family:arial,sans-serif;font-size:13px"> ----------------------------------</div><div style="font-family:arial,sans-serif;font-size:13px">
<br></div><div style="font-family:arial,sans-serif;font-size:13px"> Reading pseudopotential for specie # 1 from file :</div><div style="font-family:arial,sans-serif;font-size:13px"> /home/ras256us/calc/pspot/H_US.van</div>
<div style="font-family:arial,sans-serif;font-size:13px"> file type is Vanderbilt US PP</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px"> ============================================================</div>
<div style="font-family:arial,sans-serif;font-size:13px"> | pseudopotential report for atomic species: 1 |</div><div style="font-family:arial,sans-serif;font-size:13px"> | pseudo potential version 7 3 2 |</div>
<div style="font-family:arial,sans-serif;font-size:13px"> ------------------------------------------------------------</div><div style="font-family:arial,sans-serif;font-size:13px"> | hydrogen PBE exchange-corr |</div>
<div style="font-family:arial,sans-serif;font-size:13px"> | z = 1. zv( 1) = 1. exfact = 5.00000 |</div><div style="font-family:arial,sans-serif;font-size:13px"> | ifpcor = 0 atomic energy = -0.91772 Ry |</div>
<div style="font-family:arial,sans-serif;font-size:13px"> | index orbital occupation energy |</div><div style="font-family:arial,sans-serif;font-size:13px"> | 1 100 1.00 -0.48 |</div>
<div style="font-family:arial,sans-serif;font-size:13px"> | rinner = 0.5000 |</div><div style="font-family:arial,sans-serif;font-size:13px"> | new generation scheme: |</div>
<div style="font-family:arial,sans-serif;font-size:13px"> | nbeta = 1 kkbeta = 271 rcloc = 0.6000 |</div><div style="font-family:arial,sans-serif;font-size:13px"> | ibeta l epsilon rcut |</div>
<div style="font-family:arial,sans-serif;font-size:13px"> | 1 0 -0.48 0.80 |</div><div style="font-family:arial,sans-serif;font-size:13px"> ============================================================</div>
<div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px"> Reading pseudopotential for specie # 2 from file :</div><div style="font-family:arial,sans-serif;font-size:13px">
/home/ras256us/calc/pspot/O_US.van</div><div style="font-family:arial,sans-serif;font-size:13px"> file type is Vanderbilt US PP</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">
============================================================</div><div style="font-family:arial,sans-serif;font-size:13px"> | pseudopotential report for atomic species: 2 |</div><div style="font-family:arial,sans-serif;font-size:13px">
| pseudo potential version 7 3 2 |</div><div style="font-family:arial,sans-serif;font-size:13px"> ------------------------------------------------------------</div><div style="font-family:arial,sans-serif;font-size:13px">
| oxygen PBE exchange-corr |</div><div style="font-family:arial,sans-serif;font-size:13px"> | z = 8. zv( 2) = 6. exfact = 5.00000 |</div><div style="font-family:arial,sans-serif;font-size:13px">
| ifpcor = 0 atomic energy = -31.58351 Ry |</div><div style="font-family:arial,sans-serif;font-size:13px"> | index orbital occupation energy |</div><div style="font-family:arial,sans-serif;font-size:13px">
| 1 200 2.00 -1.76 |</div><div style="font-family:arial,sans-serif;font-size:13px"> | 2 210 4.00 -0.66 |</div><div style="font-family:arial,sans-serif;font-size:13px">
| rinner = 0.7000 0.7000 0.7000 |</div><div style="font-family:arial,sans-serif;font-size:13px"> | new generation scheme: |</div><div style="font-family:arial,sans-serif;font-size:13px">
| nbeta = 4 kkbeta = 519 rcloc = 1.0000 |</div><div style="font-family:arial,sans-serif;font-size:13px"> | ibeta l epsilon rcut |</div><div style="font-family:arial,sans-serif;font-size:13px">
| 1 0 -1.76 1.20 |</div><div style="font-family:arial,sans-serif;font-size:13px"> | 2 0 -0.66 1.20 |</div><div style="font-family:arial,sans-serif;font-size:13px">
| 3 1 -1.76 1.20 |</div><div style="font-family:arial,sans-serif;font-size:13px"> | 4 1 -0.66 1.20 |</div><div style="font-family:arial,sans-serif;font-size:13px">
============================================================</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">
Main Simulation Parameters (from input)</div><div style="font-family:arial,sans-serif;font-size:13px"> ---------------------------------------</div><div style="font-family:arial,sans-serif;font-size:13px"> Restart Mode = -1 from_scratch </div>
<div style="font-family:arial,sans-serif;font-size:13px"> Number of MD Steps = 10000</div><div style="font-family:arial,sans-serif;font-size:13px"> Print out every 30 MD Steps</div><div style="font-family:arial,sans-serif;font-size:13px">
Reads from unit = 90</div><div style="font-family:arial,sans-serif;font-size:13px"> Writes to unit = 91</div><div style="font-family:arial,sans-serif;font-size:13px"> MD Simulation time step = 3.00</div>
<div style="font-family:arial,sans-serif;font-size:13px"> Electronic fictitious mass (emass) = 700.00</div><div style="font-family:arial,sans-serif;font-size:13px"> emass cut-off = 3.00</div>
<div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px"> Simulation Cell Parameters (from input)</div><div style="font-family:arial,sans-serif;font-size:13px">
external pressure = 0.00 [KBar]</div><div style="font-family:arial,sans-serif;font-size:13px"> wmass (calculated) = 2495.53 [AU]</div><div style="font-family:arial,sans-serif;font-size:13px">
ibrav = 1</div><div style="font-family:arial,sans-serif;font-size:13px"> alat = 10.00000000</div><div style="font-family:arial,sans-serif;font-size:13px"> a1 = 10.00000000 0.00000000 0.00000000</div>
<div style="font-family:arial,sans-serif;font-size:13px"> a2 = 0.00000000 10.00000000 0.00000000</div><div style="font-family:arial,sans-serif;font-size:13px"> a3 = 0.00000000 0.00000000 10.00000000</div>
<div style="font-family:arial,sans-serif;font-size:13px"> </div><div style="font-family:arial,sans-serif;font-size:13px"> b1 = 0.10000000 0.00000000 0.00000000</div><div style="font-family:arial,sans-serif;font-size:13px">
b2 = 0.00000000 0.10000000 0.00000000</div><div style="font-family:arial,sans-serif;font-size:13px"> b3 = 0.00000000 0.00000000 0.10000000</div><div style="font-family:arial,sans-serif;font-size:13px">
omega = 1000.00000000</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px"> Energy Cut-offs</div><div style="font-family:arial,sans-serif;font-size:13px">
---------------</div><div style="font-family:arial,sans-serif;font-size:13px"> Ecutwfc = 25.0 Ry, Ecutrho = 200.0 Ry, Ecuts = 100.0 Ry</div><div style="font-family:arial,sans-serif;font-size:13px"> Gcutwfc = 8.0 , Gcutrho = 22.5 Gcuts = 15.9</div>
<div style="font-family:arial,sans-serif;font-size:13px"> NOTA BENE: refg, mmx = 0.050000 4800</div><div style="font-family:arial,sans-serif;font-size:13px"> Eigenvalues calculated without the kinetic term contribution</div>
<div style="font-family:arial,sans-serif;font-size:13px"> Orthog. with lagrange multipliers : eps = 0.10E-09, max = 250</div><div style="font-family:arial,sans-serif;font-size:13px"> verlet algorithm for electron dynamics</div>
<div style="font-family:arial,sans-serif;font-size:13px"> with friction frice = 0.1500 , grease = 1.0000</div><div style="font-family:arial,sans-serif;font-size:13px"> Electron dynamics : the temperature is not controlled</div>
<div style="font-family:arial,sans-serif;font-size:13px"> initial random displacement of el. coordinates with amplitude= 0.020000</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">
Electronic states</div><div style="font-family:arial,sans-serif;font-size:13px"> -----------------</div><div style="font-family:arial,sans-serif;font-size:13px"> Number of Electron = 8, of States = 4</div><div style="font-family:arial,sans-serif;font-size:13px">
Occupation numbers :</div><div style="font-family:arial,sans-serif;font-size:13px"> 2.00 2.00 2.00 2.00</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">
<br></div><div style="font-family:arial,sans-serif;font-size:13px"> Exchange and correlations functionals</div><div style="font-family:arial,sans-serif;font-size:13px"> -------------------------------------</div><div style="font-family:arial,sans-serif;font-size:13px">
Exchange-correlation = PBE ( 1 4 3 4 0)</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">
Ions Simulation Parameters</div><div style="font-family:arial,sans-serif;font-size:13px"> --------------------------</div><div style="font-family:arial,sans-serif;font-size:13px"> Ions are not allowed to move</div>
<div style="font-family:arial,sans-serif;font-size:13px"> Ionic position (from input)</div><div style="font-family:arial,sans-serif;font-size:13px"> sorted by specie, and converted to real a.u. coordinates</div><div style="font-family:arial,sans-serif;font-size:13px">
Species 1 atoms = 2 mass = 1837.36 (a.u.), 1.01 (amu) rcmax = 1.00 (a.u.)</div><div style="font-family:arial,sans-serif;font-size:13px"> 0.571642 0.943352 0.965650</div><div style="font-family:arial,sans-serif;font-size:13px">
-0.243397 -0.435015 -1.378745</div><div style="font-family:arial,sans-serif;font-size:13px"> Species 2 atoms = 1 mass = 29165.12 (a.u.), 16.00 (amu) rcmax = 0.50 (a.u.)</div><div style="font-family:arial,sans-serif;font-size:13px">
-0.328246 -0.508525 0.413094</div><div style="font-family:arial,sans-serif;font-size:13px"> Ionic position read from input file</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">
<br></div><div style="font-family:arial,sans-serif;font-size:13px"> Cell Dynamics Parameters (from STDIN)</div><div style="font-family:arial,sans-serif;font-size:13px"> -------------------------------------</div><div style="font-family:arial,sans-serif;font-size:13px">
Starting cell generated from CELLDM</div><div style="font-family:arial,sans-serif;font-size:13px"> Constant VOLUME Molecular dynamics</div><div style="font-family:arial,sans-serif;font-size:13px"> cell parameters are not allowed to move</div>
<div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px"> Verbosity: iverbosity = 0</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div>
<div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px"> Simulation dimensions initialization</div>
<div style="font-family:arial,sans-serif;font-size:13px"> ------------------------------------</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">
unit vectors of full simulation cell</div><div style="font-family:arial,sans-serif;font-size:13px"> in real space: in reciprocal space (units 2pi/alat):</div><div style="font-family:arial,sans-serif;font-size:13px">
1 10.0000 0.0000 0.0000 1.0000 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px"> 2 0.0000 10.0000 0.0000 0.0000 1.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px">
3 0.0000 0.0000 10.0000 0.0000 0.0000 1.0000</div><div style="font-family:arial,sans-serif;font-size:13px"> </div><div style="font-family:arial,sans-serif;font-size:13px"> Parallelization info</div>
<div style="font-family:arial,sans-serif;font-size:13px"> --------------------</div><div style="font-family:arial,sans-serif;font-size:13px"> sticks: dense smooth PW G-vecs: dense smooth PW</div>
<div style="font-family:arial,sans-serif;font-size:13px"> Min 398 198 47 11954 4206 524</div><div style="font-family:arial,sans-serif;font-size:13px"> Max 400 199 50 11960 4229 530</div>
<div style="font-family:arial,sans-serif;font-size:13px"> Sum 1597 793 193 47833 16879 2103</div><div style="font-family:arial,sans-serif;font-size:13px"> Tot 799 397 97</div>
<div style="font-family:arial,sans-serif;font-size:13px"> </div><div style="font-family:arial,sans-serif;font-size:13px"> </div><div style="font-family:arial,sans-serif;font-size:13px"> Real Mesh</div><div style="font-family:arial,sans-serif;font-size:13px">
---------</div><div style="font-family:arial,sans-serif;font-size:13px"> Global Dimensions Local Dimensions Processor Grid</div><div style="font-family:arial,sans-serif;font-size:13px"> .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.</div>
<div style="font-family:arial,sans-serif;font-size:13px"> 45 45 45 45 45 12 1 1 4</div><div style="font-family:arial,sans-serif;font-size:13px"> Array leading dimensions ( nr1x, nr2x, nr3x ) = 45 45 45</div>
<div style="font-family:arial,sans-serif;font-size:13px"> Local number of cell to store the grid ( nrxx ) = 24300</div><div style="font-family:arial,sans-serif;font-size:13px"> Number of x-y planes for each processors: </div>
<div style="font-family:arial,sans-serif;font-size:13px"> nr3l = 12 11 11 11</div><div style="font-family:arial,sans-serif;font-size:13px"> </div><div style="font-family:arial,sans-serif;font-size:13px"> Smooth Real Mesh</div>
<div style="font-family:arial,sans-serif;font-size:13px"> ----------------</div><div style="font-family:arial,sans-serif;font-size:13px"> Global Dimensions Local Dimensions Processor Grid</div><div style="font-family:arial,sans-serif;font-size:13px">
.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.</div><div style="font-family:arial,sans-serif;font-size:13px"> 32 32 32 32 32 8 1 1 4</div><div style="font-family:arial,sans-serif;font-size:13px">
Array leading dimensions ( nr1x, nr2x, nr3x ) = 32 32 32</div><div style="font-family:arial,sans-serif;font-size:13px"> Local number of cell to store the grid ( nrxx ) = 8192</div><div style="font-family:arial,sans-serif;font-size:13px">
Number of x-y planes for each processors: </div><div style="font-family:arial,sans-serif;font-size:13px"> nr3sl = 8 8 8 8</div><div style="font-family:arial,sans-serif;font-size:13px"> </div><div style="font-family:arial,sans-serif;font-size:13px">
Small Box Real Mesh</div><div style="font-family:arial,sans-serif;font-size:13px"> -------------------</div><div style="font-family:arial,sans-serif;font-size:13px"> Global Dimensions Local Dimensions Processor Grid</div>
<div style="font-family:arial,sans-serif;font-size:13px"> .X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.</div><div style="font-family:arial,sans-serif;font-size:13px"> 20 20 20 20 20 20 1 1 1</div>
<div style="font-family:arial,sans-serif;font-size:13px"> Array leading dimensions ( nr1x, nr2x, nr3x ) = 20 20 20</div><div style="font-family:arial,sans-serif;font-size:13px"> Local number of cell to store the grid ( nrxx ) = 8000</div>
<div style="font-family:arial,sans-serif;font-size:13px"> </div><div style="font-family:arial,sans-serif;font-size:13px"> unit vectors of box grid cell</div><div style="font-family:arial,sans-serif;font-size:13px"> in real space: in reciprocal space:</div>
<div style="font-family:arial,sans-serif;font-size:13px"> 4.4444 0.0000 0.0000 1.0000 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px"> 0.0000 4.4444 0.0000 0.0000 1.0000 0.0000</div>
<div style="font-family:arial,sans-serif;font-size:13px"> 0.0000 0.0000 4.4444 0.0000 0.0000 1.0000</div><div style="font-family:arial,sans-serif;font-size:13px"> </div><div style="font-family:arial,sans-serif;font-size:13px">
Reciprocal Space Mesh</div><div style="font-family:arial,sans-serif;font-size:13px"> ---------------------</div><div style="font-family:arial,sans-serif;font-size:13px"> Large Mesh</div><div style="font-family:arial,sans-serif;font-size:13px">
Global(ngm_g) MinLocal MaxLocal Average</div><div style="font-family:arial,sans-serif;font-size:13px"> 23917 5977 5980 5979.25</div><div style="font-family:arial,sans-serif;font-size:13px">
Smooth Mesh</div><div style="font-family:arial,sans-serif;font-size:13px"> Global(ngms_g) MinLocal MaxLocal Average</div><div style="font-family:arial,sans-serif;font-size:13px"> 8440 2103 2115 2110.00</div>
<div style="font-family:arial,sans-serif;font-size:13px"> Wave function Mesh</div><div style="font-family:arial,sans-serif;font-size:13px"> Global(ngw_g) MinLocal MaxLocal Average</div><div style="font-family:arial,sans-serif;font-size:13px">
1052 262 265 263.00</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px"> Small box Mesh</div><div style="font-family:arial,sans-serif;font-size:13px">
ngb = 2085 not distributed to processors</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">
System geometry initialization</div><div style="font-family:arial,sans-serif;font-size:13px"> ------------------------------</div><div style="font-family:arial,sans-serif;font-size:13px"> </div><div style="font-family:arial,sans-serif;font-size:13px">
unit vectors of box grid cell</div><div style="font-family:arial,sans-serif;font-size:13px"> in real space: in reciprocal space:</div><div style="font-family:arial,sans-serif;font-size:13px"> 4.4444 0.0000 0.0000 1.0000 0.0000 0.0000</div>
<div style="font-family:arial,sans-serif;font-size:13px"> 0.0000 4.4444 0.0000 0.0000 1.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px"> 0.0000 0.0000 4.4444 0.0000 0.0000 1.0000</div>
<div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px"> Matrix Multiplication Performances</div><div style="font-family:arial,sans-serif;font-size:13px">
ortho mmul, time for parallel driver = 0.00001 with 1 procs</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px"> Constraints matrixes will be distributed block like on</div>
<div style="font-family:arial,sans-serif;font-size:13px"> ortho sub-group = 1* 1 procs</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">
<br></div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px"> Pseudopotentials initialization</div><div style="font-family:arial,sans-serif;font-size:13px">
-------------------------------</div><div style="font-family:arial,sans-serif;font-size:13px"> nlinit nh(is), ngb, is, kkbeta, lmaxq = 1 2085 1</div><div style="font-family:arial,sans-serif;font-size:13px">
271 1</div><div style="font-family:arial,sans-serif;font-size:13px"> </div><div style="font-family:arial,sans-serif;font-size:13px"> qqq </div><div style="font-family:arial,sans-serif;font-size:13px">
9.4958</div><div style="font-family:arial,sans-serif;font-size:13px"> </div><div style="font-family:arial,sans-serif;font-size:13px"> nlinit nh(is), ngb, is, kkbeta, lmaxq = 8 2085 2</div>
<div style="font-family:arial,sans-serif;font-size:13px"> 519 3</div><div style="font-family:arial,sans-serif;font-size:13px"> </div><div style="font-family:arial,sans-serif;font-size:13px"> qqq </div>
<div style="font-family:arial,sans-serif;font-size:13px"> -0.2814 -0.1752 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px"> -0.1752 -0.1519 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px">
0.0000 0.0000 3.4543 -1.8676</div><div style="font-family:arial,sans-serif;font-size:13px"> 0.0000 0.0000 -1.8676 0.9140</div><div style="font-family:arial,sans-serif;font-size:13px"> </div><div style="font-family:arial,sans-serif;font-size:13px">
<br></div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px"> Common initialization</div><div style="font-family:arial,sans-serif;font-size:13px">
<br></div><div style="font-family:arial,sans-serif;font-size:13px"> Specie: 1</div><div style="font-family:arial,sans-serif;font-size:13px"> 1 indv= 1 ang. mom= 0</div><div style="font-family:arial,sans-serif;font-size:13px">
</div><div style="font-family:arial,sans-serif;font-size:13px"> dion </div><div style="font-family:arial,sans-serif;font-size:13px"> 3.3279</div><div style="font-family:arial,sans-serif;font-size:13px">
<br></div><div style="font-family:arial,sans-serif;font-size:13px"> Specie: 2</div><div style="font-family:arial,sans-serif;font-size:13px"> 1 indv= 1 ang. mom= 0</div><div style="font-family:arial,sans-serif;font-size:13px">
2 indv= 2 ang. mom= 0</div><div style="font-family:arial,sans-serif;font-size:13px"> 3 indv= 3 ang. mom= 1</div><div style="font-family:arial,sans-serif;font-size:13px"> 4 indv= 3 ang. mom= 1</div><div style="font-family:arial,sans-serif;font-size:13px">
5 indv= 3 ang. mom= 1</div><div style="font-family:arial,sans-serif;font-size:13px"> 6 indv= 4 ang. mom= 1</div><div style="font-family:arial,sans-serif;font-size:13px"> 7 indv= 4 ang. mom= 1</div><div style="font-family:arial,sans-serif;font-size:13px">
8 indv= 4 ang. mom= 1</div><div style="font-family:arial,sans-serif;font-size:13px"> </div><div style="font-family:arial,sans-serif;font-size:13px"> dion </div><div style="font-family:arial,sans-serif;font-size:13px">
1.1855 -0.0482 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px"> -0.0482 -0.1194 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px"> 0.0000 0.0000 24.3757 -18.2972</div>
<div style="font-family:arial,sans-serif;font-size:13px"> 0.0000 0.0000 -18.2972 13.6557</div><div style="font-family:arial,sans-serif;font-size:13px"> </div><div style="font-family:arial,sans-serif;font-size:13px"> Short Legend and Physical Units in the Output</div>
<div style="font-family:arial,sans-serif;font-size:13px"> ---------------------------------------------</div><div style="font-family:arial,sans-serif;font-size:13px"> NFI [int] - step index</div><div style="font-family:arial,sans-serif;font-size:13px">
EKINC [HARTREE A.U.] - kinetic energy of the fictitious electronic dynamics</div><div style="font-family:arial,sans-serif;font-size:13px"> TEMPH [K] - Temperature of the fictitious cell dynamics</div><div style="font-family:arial,sans-serif;font-size:13px">
TEMP [K] - Ionic temperature</div><div style="font-family:arial,sans-serif;font-size:13px"> ETOT [HARTREE A.U.] - Scf total energy (Kohn-Sham hamiltonian)</div><div style="font-family:arial,sans-serif;font-size:13px">
ENTHAL [HARTREE A.U.] - Enthalpy ( ETOT + P * V )</div><div style="font-family:arial,sans-serif;font-size:13px"> ECONS [HARTREE A.U.] - Enthalpy + kinetic energy of ions and cell</div><div style="font-family:arial,sans-serif;font-size:13px">
ECONT [HARTREE A.U.] - Constant of motion for the CP lagrangian</div><div style="font-family:arial,sans-serif;font-size:13px"> </div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">
<br></div><div style="font-family:arial,sans-serif;font-size:13px"> Wave Initialization: random initial wave-functions</div><div style="font-family:arial,sans-serif;font-size:13px"> Occupation number from init</div><div style="font-family:arial,sans-serif;font-size:13px">
nbnd = 4</div><div style="font-family:arial,sans-serif;font-size:13px"> 2.00 2.00 2.00 2.00</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">
formf: eself= 29.52173</div><div style="font-family:arial,sans-serif;font-size:13px"> formf: vps(g=0)= -0.0027765 rhops(g=0)= -0.0009060</div><div style="font-family:arial,sans-serif;font-size:13px"> formf: sum_g vps(g)= -1.3050001 sum_g rhops(g)= -0.0902936</div>
<div style="font-family:arial,sans-serif;font-size:13px"> formf: vps(g=0)= -0.0018148 rhops(g=0)= -0.0058538</div><div style="font-family:arial,sans-serif;font-size:13px"> formf: sum_g vps(g)= -0.4498604 sum_g rhops(g)= -4.2878454</div>
<div style="font-family:arial,sans-serif;font-size:13px"> Delta V(G=0): 0.010996Ry, 0.299205eV</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">
from rhoofr: total integrated electronic density</div><div style="font-family:arial,sans-serif;font-size:13px"> in g-space = 8.000000 in r-space = 8.000000</div><div style="font-family:arial,sans-serif;font-size:13px">
</div><div style="font-family:arial,sans-serif;font-size:13px"> nfi ekinc temph tempp etot enthal econs econt vnhh xnhh0 vnhp xnhp0</div><div style="font-family:arial,sans-serif;font-size:13px">
1 0.20547 0.0 0.0 9.206680 9.206680 9.206680 9.412154 0.0000 0.0000 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px"> 2 0.54614 0.0 0.0 8.634099 8.634099 8.634099 9.180239 0.0000 0.0000 0.0000 0.0000</div>
<div style="font-family:arial,sans-serif;font-size:13px"> 3 0.92960 0.0 0.0 7.801131 7.801131 7.801131 8.730728 0.0000 0.0000 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px">
4 1.29225 0.0 0.0 6.766388 6.766388 6.766388 8.058638 0.0000 0.0000 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px"> 5 1.61331 0.0 0.0 5.570100 5.570100 5.570100 7.183415 0.0000 0.0000 0.0000 0.0000</div>
<div style="font-family:arial,sans-serif;font-size:13px"> 6 1.89270 0.0 0.0 4.237446 4.237446 4.237446 6.130149 0.0000 0.0000 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px">
7 2.13868 0.0 0.0 2.782184 2.782184 2.782184 4.920864 0.0000 0.0000 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px"> 8 2.35942 0.0 0.0 1.212550 1.212550 1.212550 3.571971 0.0000 0.0000 0.0000 0.0000</div>
<div style="font-family:arial,sans-serif;font-size:13px"> 9 2.55612 0.0 0.0 -0.459599 -0.459599 -0.459599 2.096525 0.0000 0.0000 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px">
10 2.71812 0.0 0.0 -2.207664 -2.207664 -2.207664 0.510455 0.0000 0.0000 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px"> 11 2.82249 0.0 0.0 -3.981685 -3.981685 -3.981685 -1.159192 0.0000 0.0000 0.0000 0.0000</div>
<div style="font-family:arial,sans-serif;font-size:13px"> 12 2.84085 0.0 0.0 -5.708935 -5.708935 -5.708935 -2.868084 0.0000 0.0000 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px">
13 2.75227 0.0 0.0 -7.307728 -7.307728 -7.307728 -4.555457 0.0000 0.0000 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px"> 14 2.55585 0.0 0.0 -8.709739 -8.709739 -8.709739 -6.153889 0.0000 0.0000 0.0000 0.0000</div>
<div style="font-family:arial,sans-serif;font-size:13px"> 15 2.27458 0.0 0.0 -9.878682 -9.878682 -9.878682 -7.604103 0.0000 0.0000 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px">
16 1.94778 0.0 0.0 -10.815253 -10.815253 -10.815253 -8.867475 0.0000 0.0000 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px"> 17 1.61736 0.0 0.0 -11.548328 -11.548328 -11.548328 -9.930970 0.0000 0.0000 0.0000 0.0000</div>
<div style="font-family:arial,sans-serif;font-size:13px"> 18 1.31606 0.0 0.0 -12.120158 -12.120158 -12.120158 -10.804103 0.0000 0.0000 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px">
19 1.06221 0.0 0.0 -12.573410 -12.573410 -12.573410 -11.511197 0.0000 0.0000 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px"> 20 0.86079 0.0 0.0 -12.943679 -12.943679 -12.943679 -12.082893 0.0000 0.0000 0.0000 0.0000</div>
<div style="font-family:arial,sans-serif;font-size:13px"> 21 0.70757 0.0 0.0 -13.257096 -13.257096 -13.257096 -12.549527 0.0000 0.0000 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px">
22 0.59384 0.0 0.0 -13.531093 -13.531093 -13.531093 -12.937255 0.0000 0.0000 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px"> 23 0.50987 0.0 0.0 -13.776457 -13.776457 -13.776457 -13.266583 0.0000 0.0000 0.0000 0.0000</div>
<div style="font-family:arial,sans-serif;font-size:13px"> 24 0.44699 0.0 0.0 -13.999480 -13.999480 -13.999480 -13.552494 0.0000 0.0000 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px">
25 0.39834 0.0 0.0 -14.203703 -14.203703 -14.203703 -13.805361 0.0000 0.0000 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px"> 26 0.35903 0.0 0.0 -14.391120 -14.391120 -14.391120 -14.032094 0.0000 0.0000 0.0000 0.0000</div>
<div style="font-family:arial,sans-serif;font-size:13px"> 27 0.32575 0.0 0.0 -14.562943 -14.562943 -14.562943 -14.237194 0.0000 0.0000 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px">
28 0.29645 0.0 0.0 -14.720048 -14.720048 -14.720048 -14.423597 0.0000 0.0000 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px"> 29 0.26993 0.0 0.0 -14.863213 -14.863213 -14.863213 -14.593286 0.0000 0.0000 0.0000 0.0000</div>
<div style="font-family:arial,sans-serif;font-size:13px"> 30 0.24554 0.0 0.0 -14.993248 -14.993248 -14.993248 -14.747711 0.0000 0.0000 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px">
<br></div><div style="font-family:arial,sans-serif;font-size:13px"> writing restart file: /home/ras256us/calc/pspot/tempdir/cp_91.save</div><div style="font-family:arial,sans-serif;font-size:13px"> restart file written in 0.245 sec.</div>
<div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px"> </div><div style="font-family:arial,sans-serif;font-size:13px"> ****************************************************</div>
<div style="font-family:arial,sans-serif;font-size:13px"> Autopilot employ rules: </div><div style="font-family:arial,sans-serif;font-size:13px"> Rule event: dt 5.0000</div><div style="font-family:arial,sans-serif;font-size:13px">
****************************************************</div><div style="font-family:arial,sans-serif;font-size:13px"> </div><div style="font-family:arial,sans-serif;font-size:13px"> 31 0.08028 0.0 0.0 -15.111043 -15.111043 -15.111043 -15.030767 0.0000 0.0000 0.0000 0.0000</div>
<div style="font-family:arial,sans-serif;font-size:13px"> 32 0.10625 0.0 0.0 -15.217586 -15.217586 -15.217586 -15.111339 0.0000 0.0000 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px">
33 0.15918 0.0 0.0 -15.352904 -15.352904 -15.352904 -15.193728 0.0000 0.0000 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px"> 34 0.19577 0.0 0.0 -15.498083 -15.498083 -15.498083 -15.302312 0.0000 0.0000 0.0000 0.0000</div>
<div style="font-family:arial,sans-serif;font-size:13px"> 35 0.21440 0.0 0.0 -15.640964 -15.640964 -15.640964 -15.426563 0.0000 0.0000 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px">
36 0.21901 0.0 0.0 -15.775925 -15.775925 -15.775925 -15.556919 0.0000 0.0000 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px"> 37 0.21558 0.0 0.0 -15.902595 -15.902595 -15.902595 -15.687011 0.0000 0.0000 0.0000 0.0000</div>
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Autopilot employ rules: </div><div style="font-family:arial,sans-serif;font-size:13px"> Rule event: dt 10.0000</div><div style="font-family:arial,sans-serif;font-size:13px"> ****************************************************</div>
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<div style="font-family:arial,sans-serif;font-size:13px"> 89 0.00000 0.0 0.0 -17.201209 -17.201209 -17.201209 -17.201208 0.0000 0.0000 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px">
90 0.00000 0.0 0.0 -17.201209 -17.201209 -17.201209 -17.201209 0.0000 0.0000 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">
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Autopilot employ rules: </div><div style="font-family:arial,sans-serif;font-size:13px"> Rule event: isave 100</div><div style="font-family:arial,sans-serif;font-size:13px"> Rule event: iprint 100</div>
<div style="font-family:arial,sans-serif;font-size:13px"> Rule event: dt 15.0000</div><div style="font-family:arial,sans-serif;font-size:13px"> ****************************************************</div>
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restart file written in 0.056 sec.</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px"> 101 0.00000 0.0 0.0 -17.201209 -17.201209 -17.201209 -17.201209 0.0000 0.0000 0.0000 0.0000</div>
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106 0.00000 0.0 0.0 -17.201209 -17.201209 -17.201209 -17.201209 0.0000 0.0000 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px"> 107 0.00000 0.0 0.0 -17.201209 -17.201209 -17.201209 -17.201209 0.0000 0.0000 0.0000 0.0000</div>
<div style="font-family:arial,sans-serif;font-size:13px"> 108 0.00000 0.0 0.0 -17.201209 -17.201209 -17.201209 -17.201209 0.0000 0.0000 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px">
<br></div><div style="font-family:arial,sans-serif;font-size:13px"> MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)</div><div style="font-family:arial,sans-serif;font-size:13px"> MAIN: 0.782114D-09 0.1D-08 0.345324D-11 0.1D-03 0.000000D+00 0.1D+11</div>
<div style="font-family:arial,sans-serif;font-size:13px"> MAIN: convergence achieved for system relaxation</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">
* Physical Quantities at step: 109</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">
total energy = -17.20120917457 Hartree a.u.</div><div style="font-family:arial,sans-serif;font-size:13px"> kinetic energy = 7.92367 Hartree a.u.</div><div style="font-family:arial,sans-serif;font-size:13px">
electrostatic energy = -22.93930 Hartree a.u.</div><div style="font-family:arial,sans-serif;font-size:13px"> esr = 0.15634 Hartree a.u.</div><div style="font-family:arial,sans-serif;font-size:13px">
eself = 29.52173 Hartree a.u.</div><div style="font-family:arial,sans-serif;font-size:13px"> pseudopotential energy = -2.49788 Hartree a.u.</div><div style="font-family:arial,sans-serif;font-size:13px">
n-l pseudopotential energy = 4.54519 Hartree a.u.</div><div style="font-family:arial,sans-serif;font-size:13px"> exchange-correlation energy = -4.23289 Hartree a.u.</div><div style="font-family:arial,sans-serif;font-size:13px">
average potential = 0.00000 Hartree a.u.</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">
<br></div><div style="font-family:arial,sans-serif;font-size:13px"> Eigenvalues (eV), kp = 1 , spin = 1</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">
-24.87 -12.59 -8.64 -6.62</div><div style="font-family:arial,sans-serif;font-size:13px"> </div><div style="font-family:arial,sans-serif;font-size:13px"> </div><div style="font-family:arial,sans-serif;font-size:13px">
CELL_PARAMETERS</div><div style="font-family:arial,sans-serif;font-size:13px"> 10.00000000 0.00000000 0.00000000</div><div style="font-family:arial,sans-serif;font-size:13px"> 0.00000000 10.00000000 0.00000000</div>
<div style="font-family:arial,sans-serif;font-size:13px"> 0.00000000 0.00000000 10.00000000</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">
System Density [g/cm^3] : 0.2019</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">
Center of mass square displacement (a.u.): 0.000000</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px"> ATOMIC_POSITIONS</div><div style="font-family:arial,sans-serif;font-size:13px">
H 0.571642E+00 0.943352E+00 0.965650E+00</div><div style="font-family:arial,sans-serif;font-size:13px"> H -0.243397E+00 -0.435015E+00 -0.137874E+01</div><div style="font-family:arial,sans-serif;font-size:13px">
O -0.328246E+00 -0.508525E+00 0.413094E+00</div><div style="font-family:arial,sans-serif;font-size:13px"> </div><div style="font-family:arial,sans-serif;font-size:13px"> ATOMIC_VELOCITIES</div><div style="font-family:arial,sans-serif;font-size:13px">
H 0.000000E+00 0.000000E+00 0.000000E+00</div><div style="font-family:arial,sans-serif;font-size:13px"> H 0.000000E+00 0.000000E+00 0.000000E+00</div><div style="font-family:arial,sans-serif;font-size:13px">
O 0.000000E+00 0.000000E+00 0.000000E+00</div><div style="font-family:arial,sans-serif;font-size:13px"> </div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">
<br></div><div style="font-family:arial,sans-serif;font-size:13px"> Partial temperatures (for each ionic specie) </div><div style="font-family:arial,sans-serif;font-size:13px"> Species Temp (K) Mean Square Displacement (a.u.)</div>
<div style="font-family:arial,sans-serif;font-size:13px"> 1 0.00E+00 0.0000E+00</div><div style="font-family:arial,sans-serif;font-size:13px"> 2 0.00E+00 0.0000E+00</div><div style="font-family:arial,sans-serif;font-size:13px">
109 0.00000 0.0 0.0 -17.201209 -17.201209 -17.201209 -17.201209 0.0000 0.0000 0.0000 0.0000</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">
MAIN: EKINC (thr) DETOT (thr) MAXFORCE (thr)</div><div style="font-family:arial,sans-serif;font-size:13px"> MAIN: 0.576809D-09 0.1D-08 0.148795D-09 0.1D-03 0.000000D+00 0.1D+11</div>
<div style="font-family:arial,sans-serif;font-size:13px"> MAIN: convergence achieved for system relaxation</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">
writing restart file: /home/ras256us/calc/pspot/tempdir/cp_91.save</div><div style="font-family:arial,sans-serif;font-size:13px"> restart file written in 0.055 sec.</div><div style="font-family:arial,sans-serif;font-size:13px">
<br></div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px"> Averaged Physical Quantities</div>
<div style="font-family:arial,sans-serif;font-size:13px"> accumulated this run</div><div style="font-family:arial,sans-serif;font-size:13px"> ekinc : 0.40422 0.40422 (AU)</div>
<div style="font-family:arial,sans-serif;font-size:13px"> ekin : 8.24917 8.24917 (AU)</div><div style="font-family:arial,sans-serif;font-size:13px"> epot : -26.38891 -26.38891 (AU)</div>
<div style="font-family:arial,sans-serif;font-size:13px"> total energy : -14.07270 -14.07270 (AU)</div><div style="font-family:arial,sans-serif;font-size:13px"> temperature : 0.00000 0.00000 (K )</div>
<div style="font-family:arial,sans-serif;font-size:13px"> enthalpy : -14.07270 -14.07270 (AU)</div><div style="font-family:arial,sans-serif;font-size:13px"> econs : -14.07270 -14.07270 (AU)</div>
<div style="font-family:arial,sans-serif;font-size:13px"> pressure : 0.00000 0.00000 (Gpa)</div><div style="font-family:arial,sans-serif;font-size:13px"> volume : 1000.00000 1000.00000 (AU)</div>
<div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px"> initialize : 1.31s CPU 2.19s WALL ( 1 calls)</div>
<div style="font-family:arial,sans-serif;font-size:13px"> main_loop : 3.68s CPU 4.66s WALL ( 109 calls)</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">
Called by main_loop:</div><div style="font-family:arial,sans-serif;font-size:13px"> move_electro : 3.60s CPU 4.35s WALL ( 109 calls)</div><div style="font-family:arial,sans-serif;font-size:13px"> ortho : 0.05s CPU 0.08s WALL ( 110 calls)</div>
<div style="font-family:arial,sans-serif;font-size:13px"> updatc : 0.01s CPU 0.01s WALL ( 110 calls)</div><div style="font-family:arial,sans-serif;font-size:13px"> strucf : 0.00s CPU 0.00s WALL ( 1 calls)</div>
<div style="font-family:arial,sans-serif;font-size:13px"> calbec : 0.00s CPU 0.00s WALL ( 111 calls)</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">
Called by move_electrons:</div><div style="font-family:arial,sans-serif;font-size:13px"> rhoofr : 0.50s CPU 0.92s WALL ( 110 calls)</div><div style="font-family:arial,sans-serif;font-size:13px">
vofrho : 2.40s CPU 3.02s WALL ( 110 calls)</div><div style="font-family:arial,sans-serif;font-size:13px"> dforce : 0.09s CPU 0.12s WALL ( 220 calls)</div><div style="font-family:arial,sans-serif;font-size:13px">
calphi : 0.00s CPU 0.02s WALL ( 110 calls)</div><div style="font-family:arial,sans-serif;font-size:13px"> newd : 0.63s CPU 0.64s WALL ( 110 calls)</div><div style="font-family:arial,sans-serif;font-size:13px">
<br></div><div style="font-family:arial,sans-serif;font-size:13px"> Called by ortho:</div><div style="font-family:arial,sans-serif;font-size:13px"> ortho_iter : 0.01s CPU 0.01s WALL ( 110 calls)</div>
<div style="font-family:arial,sans-serif;font-size:13px"> rsg : 0.01s CPU 0.02s WALL ( 110 calls)</div><div style="font-family:arial,sans-serif;font-size:13px"> rhoset : 0.01s CPU 0.02s WALL ( 110 calls)</div>
<div style="font-family:arial,sans-serif;font-size:13px"> sigset : 0.00s CPU 0.00s WALL ( 110 calls)</div><div style="font-family:arial,sans-serif;font-size:13px"> tauset : 0.00s CPU 0.00s WALL ( 110 calls)</div>
<div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px"> Small boxes:</div><div style="font-family:arial,sans-serif;font-size:13px"> rhov : 0.26s CPU 0.35s WALL ( 110 calls)</div>
<div style="font-family:arial,sans-serif;font-size:13px"> fftb : 0.43s CPU 0.43s WALL ( 4512 calls)</div><div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px">
Low-level routines:</div><div style="font-family:arial,sans-serif;font-size:13px"> prefor : 0.00s CPU 0.00s WALL ( 110 calls)</div><div style="font-family:arial,sans-serif;font-size:13px"> nlsm1 : 0.02s CPU 0.02s WALL ( 331 calls)</div>
<div style="font-family:arial,sans-serif;font-size:13px"> fft : 1.20s CPU 1.81s WALL ( 990 calls)</div><div style="font-family:arial,sans-serif;font-size:13px"> ffts : 0.09s CPU 0.17s WALL ( 220 calls)</div>
<div style="font-family:arial,sans-serif;font-size:13px"> fftw : 0.12s CPU 0.25s WALL ( 660 calls)</div><div style="font-family:arial,sans-serif;font-size:13px"> fft_scatter : 0.89s CPU 1.41s WALL ( 1870 calls)</div>
<div style="font-family:arial,sans-serif;font-size:13px"> betagx : 0.69s CPU 0.69s WALL ( 1 calls)</div><div style="font-family:arial,sans-serif;font-size:13px"> qradx : 0.37s CPU 0.39s WALL ( 1 calls)</div>
<div style="font-family:arial,sans-serif;font-size:13px"> gram : 0.00s CPU 0.00s WALL ( 1 calls)</div><div style="font-family:arial,sans-serif;font-size:13px"> nlinit : 1.25s CPU 1.36s WALL ( 1 calls)</div>
<div style="font-family:arial,sans-serif;font-size:13px"> init_dim : 0.01s CPU 0.03s WALL ( 1 calls)</div><div style="font-family:arial,sans-serif;font-size:13px"> newnlinit : 0.13s CPU 0.15s WALL ( 1 calls)</div>
<div style="font-family:arial,sans-serif;font-size:13px"> from_scratch : 0.04s CPU 0.48s WALL ( 1 calls)</div><div style="font-family:arial,sans-serif;font-size:13px"> ortho_iter : 0.01s CPU 0.01s WALL ( 110 calls)</div>
<div style="font-family:arial,sans-serif;font-size:13px"> </div><div style="font-family:arial,sans-serif;font-size:13px"> </div><div style="font-family:arial,sans-serif;font-size:13px"> CP : 5.22s CPU 7.68s WALL</div>
<div style="font-family:arial,sans-serif;font-size:13px"><br></div><div style="font-family:arial,sans-serif;font-size:13px"> </div><div style="font-family:arial,sans-serif;font-size:13px"> This run was terminated on: 15:37:49 27Jun2014 </div>
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JOB DONE.</div><div style="font-family:arial,sans-serif;font-size:13px">=------------------------------------------------------------------------------=</div></div>-- <br>Thanks<div>Ravi</div>
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