<html><head></head><body><div style="color:#000; background-color:#fff; font-family:verdana, helvetica, sans-serif;font-size:13px"><div role="presentation" tabindex="0" id="yui_3_16_0_ym19_1_1492403997841_6379"> <div tabindex="0" id="yui_3_16_0_ym19_1_1492403997841_6380"><div id="yui_3_16_0_ym19_1_1492403997841_6381"><div id="yui_3_16_0_ym19_1_1492403997841_6382"><div id="yui_3_16_0_ym19_1_1492403997841_6383"><div style="color:#000;background-color:#fff;font-family:verdana, helvetica, sans-serif;font-size:13px;" id="yui_3_16_0_ym19_1_1492403997841_6384"><div id="yui_3_16_0_ym19_1_1492403997841_6385">Dear All,</div><div id="yui_3_16_0_ym19_1_1492403997841_6386"><br id="yui_3_16_0_ym19_1_1492403997841_6387"></div><div id="yui_3_16_0_ym19_1_1492403997841_6388"><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_7019">Please
help me resolve this problem "WARNING! very low DOS at Fermi energy". Below are my d3q calculation input and
output. Thank you so much for anticipated quick response.</div></div><div id="yui_3_16_0_ym19_1_1492403997841_6389"><br id="yui_3_16_0_ym19_1_1492403997841_6390"></div><div id="yui_3_16_0_ym19_1_1492403997841_6391"><b id="yui_3_16_0_ym19_1_1492403997841_6392">Input d3q</b>.....</div><div id="yui_3_16_0_ym19_1_1492403997841_6393"><br id="yui_3_16_0_ym19_1_1492403997841_6394"></div><div id="yui_3_16_0_ym19_1_1492403997841_6395">d3 for str</div><div id="yui_3_16_0_ym19_1_1492403997841_6396">&inputd3q</div><div id="yui_3_16_0_ym19_1_1492403997841_6397"> mode='full'</div><div id="yui_3_16_0_ym19_1_1492403997841_6398"> outdir="/home/EPW/striazphonon/tmpt/"</div><div id="yui_3_16_0_ym19_1_1492403997841_6399"> prefix = 'scftriazs',</div><div id="yui_3_16_0_ym19_1_1492403997841_6400"> fildrho = 'drho_rot',</div><div id="yui_3_16_0_ym19_1_1492403997841_6401"> fildrho_dir = '/home/EPW/striazphonon/Rotated_DRHO'</div><div id="yui_3_16_0_ym19_1_1492403997841_6402"> fild3dyn = 'FILD3DYN/anh',</div><div id="yui_3_16_0_ym19_1_1492403997841_6403"> ethr_ph = 1.d-9</div><div id="yui_3_16_0_ym19_1_1492403997841_6404"> restart=.false.</div><div id="yui_3_16_0_ym19_1_1492403997841_6405"> /</div><div id="yui_3_16_0_ym19_1_1492403997841_6406"> 2 2 1</div><div id="yui_3_16_0_ym19_1_1492403997841_6407"><br id="yui_3_16_0_ym19_1_1492403997841_6408"></div><div id="yui_3_16_0_ym19_1_1492403997841_6409">& -- disabled --d3_debug</div><div id="yui_3_16_0_ym19_1_1492403997841_6410"> !</div><div id="yui_3_16_0_ym19_1_1492403997841_6411"> dbg_do_dwfc = .true. ! compute d^q psi</div><div id="yui_3_16_0_ym19_1_1492403997841_6412"> dbg_do_dpdvp = .true. ! pre-compute <d psi | dV| psi></div><div id="yui_3_16_0_ym19_1_1492403997841_6413"> !</div><div id="yui_3_16_0_ym19_1_1492403997841_6414"> dbg_do_dpdvdp = .true. ! compute the <d psi| d V | d psi> term </div><div id="yui_3_16_0_ym19_1_1492403997841_6415"> dbg_do_dpdpdv = .true. ! compute the <d psi|d psi><psi| dV |psi> term</div><div id="yui_3_16_0_ym19_1_1492403997841_6416"> dbg_do_drhod2v = .true. ! compute the d \rho d^2 V term (and related wfc terms)</div><div id="yui_3_16_0_ym19_1_1492403997841_6417"> dbg_do_rhod3v = .true. ! compute the rho d^3 V term (and related)</div><div id="yui_3_16_0_ym19_1_1492403997841_6418"> dbg_do_ion = .true. ! compute Ewald term</div><div id="yui_3_16_0_ym19_1_1492403997841_6419"> dbg_do_smearing = .true. ! compute metal only terms</div><div id="yui_3_16_0_ym19_1_1492403997841_6420"> dbg_do_smr_ijk = .true. ! - no fermi shift</div><div id="yui_3_16_0_ym19_1_1492403997841_6421"> dbg_do_smr_ij = .true. ! - one fermi shift</div><div id="yui_3_16_0_ym19_1_1492403997841_6422"> dbg_do_smr_g = .true. ! - 2 and 3 fermi shifts</div><div id="yui_3_16_0_ym19_1_1492403997841_6423"> dbg_do_exc = .true. ! - compute exc term</div><div id="yui_3_16_0_ym19_1_1492403997841_6424"> dbg_exc_do_gga = .true.</div><div id="yui_3_16_0_ym19_1_1492403997841_6425"> dbg_do_nlcc = .true. ! compute additional non-linear core correction terms</div><div id="yui_3_16_0_ym19_1_1492403997841_6426"> dbg_do_nlcc_0 = .true. ! - correction to rhod3v</div><div id="yui_3_16_0_ym19_1_1492403997841_6427"> dbg_do_nlcc_123 = .true. ! - correction to drhod2v</div><div id="yui_3_16_0_ym19_1_1492403997841_6428"> !</div><div id="yui_3_16_0_ym19_1_1492403997841_6429"> dbg_write_d3_parts = .TRUE. ! write separate files for each term</div><div id="yui_3_16_0_ym19_1_1492403997841_6430"> dbg_add_core = .TRUE. ! add core correction to drho (only applies to exc and nlcc terms)</div><div id="yui_3_16_0_ym19_1_1492403997841_6431"> /</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6432"><br id="yui_3_16_0_ym19_1_1492403997841_6433"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6434">*************************************</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6435"><br id="yui_3_16_0_ym19_1_1492403997841_6436"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6437"><b id="yui_3_16_0_ym19_1_1492403997841_6438">Output d3q</b>...</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6439"><br id="yui_3_16_0_ym19_1_1492403997841_6440"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6441"><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6442">Program D3_toten v.6.0 (svn rev. 13079) starts on 13Apr2017 at 12:32:11 </div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6443"><br id="yui_3_16_0_ym19_1_1492403997841_6444"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6445"> This program is part of the open-source Quantum ESPRESSO suite</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6446"> for quantum simulation of materials; please cite</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6447"> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6448"> URL http://www.quantum-espresso.org", </div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6449"> in publications or presentations arising from this work. More details at</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6450"> http://www.quantum-espresso.org/quote</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6451"><br id="yui_3_16_0_ym19_1_1492403997841_6452"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6453"> Parallel version (MPI), running on 6 processors</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6454"> R & G space division: proc/nbgrp/npool/nimage = 6</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6455"> ___ ____ __ ____ ____ ____ _ _ ___ ____ ___ </div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6456"> / __)(_ _) /__\ ( _ \(_ _)(_ _)( \( )/ __) ( _ \(__ )</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6457"> \__ \ )( /(__)\ ) / )( _)(_ ) (( (_-. )(_) )(_ \</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6458"> (___/ (__)(__)(__)(_)\_) (__) (____)(_)\_)\___/ (____/(___/</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6459"><br id="yui_3_16_0_ym19_1_1492403997841_6460"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6461"> Waiting for input...</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6462"> _____________ input start _____________</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6463"> &INPUTD3Q</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6464"> ETHR_PH = 1.000000000000000E-009,</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6465"> AMASS = 10*0.000000000000000E+000 ,</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6466"> PREFIX
= scftriazs
</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6467">
</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6468"> ,</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6469"> OUTDIR
= /home/EPW/striazphonon/tmpt/
</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6470">
</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6471"> ,</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6472"> FILDRHO_DIR
= /home/EPW/striazphonon/Rotated_DRHO
</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6473">
</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6474"> ,</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6475"> D3DIR
= /home/EPW/striazphonon/TMP3
</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6476">
</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6477"> ,</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6478"> FILD3DYN = FILD3DYN/anh ,</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6479"> FILDRHO
= drho_rot
</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6480">
</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6481"> ,</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6482"> FILD1RHO
=
</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6483">
</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6484"> ,</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6485"> FILD2RHO
=
</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6486">
</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6487"> ,</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6488"> FILD3RHO
=
</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6489">
</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6490"> ,</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6491"> ISTOP = 0,</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6492"> MODE
= full
</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6493">
</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6494"> ,</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6495"> IVERBOSITY = 0,</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6496"> FIRST = -1,</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6497"> LAST = -1,</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6498"> STEP = 1,</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6499"> OFFSET = 0,</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6500"> SAFE_IO = F,</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6501"> RESTART = F,</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6502"> MAX_TIME = -1.00000000000000 ,</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6503"> MAX_SECONDS = -1,</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6504"> PRINT_STAR = T,</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6505"> PRINT_PERM = F,</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6506"> PRINT_TREV = T,</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6507"> NK1 = -1,</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6508"> NK2 = -1,</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6509"> NK3 = -1,</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6510"> K1 = -1,</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6511"> K2 = -1,</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6512"> K3 = -1,</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6513"> DEGAUSS = -1.00000000000000 </div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6514"> /</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6515"> _____________ input end _____________</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6516"> Doing grid dispersion calculation</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6517"> Checking for debug instructions.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6518"> REMARK: automatic fildrho file names enabled</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6519"><br id="yui_3_16_0_ym19_1_1492403997841_6520"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6521"> Reading data from directory:</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6522"> /home/EPW/striazphonon/tmpt/scftriazs.save</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6523"><br id="yui_3_16_0_ym19_1_1492403997841_6524"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6525"> Info: using nr1, nr2, nr3 values from input</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6526"><br id="yui_3_16_0_ym19_1_1492403997841_6527"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6528"> Info: using nr1, nr2, nr3 values from input</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6529"><br id="yui_3_16_0_ym19_1_1492403997841_6530"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6531"> IMPORTANT: XC functional enforced from input :</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6532"> Exchange-correlation = PBE ( 1 4 3 4 0 0)</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6533"> Any further DFT definition will be discarded</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6534"> Please, verify this is what you really want</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6535"><br id="yui_3_16_0_ym19_1_1492403997841_6536"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6537"> </div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6538"> Parallelization info</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6539"> --------------------</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6540"> sticks: dense smooth PW G-vecs: dense smooth PW</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6541"> Min 1462 581 155 265418 67130 9293</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6542"> Max 1464 583 156 265423 67139 9302</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6543"> Sum 8779 3493 931 1592523 402809 55775</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6544"> </div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6545"> Message from routine kpoint_grid:</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6546"> ATTENTION: skip check of k-points equivalence</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6547"> Looking for irreducible triplets out of 16 possibilities:</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6548"> 1: ( 0.0000 0.0000 0.0000 ) ( 0.0000 0.0000 0.0000 ) ( 0.0000 0.0000 0.0000 )</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6549"> 2: ( 0.0000 0.0000 0.0000 ) ( 0.0000 -0.5774 0.0000 ) ( 0.0000 0.5774 0.0000 )</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6550"> 3: ( 0.0000 0.0000 0.0000 ) ( -0.5000 -0.2887 0.0000 ) ( 0.5000 0.2887 0.0000 )</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6551"> 4: ( 0.0000 0.0000 0.0000 ) ( -0.5000 -0.8660 0.0000 ) ( 0.5000 0.8660 0.0000 )</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6552"> 5: ( 0.0000 -0.5774 0.0000 ) ( -0.5000 -0.2887 0.0000 ) ( 0.5000 0.8660 0.0000 )</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6553"> IRREDUCIBLE NUMBER OF TRIPLETS TO COMPUTE: 5</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6554"> Setting up GGA 2nd derivative</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6555"><br id="yui_3_16_0_ym19_1_1492403997841_6556"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6557"> ===================================================</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6558"> = Starting D3 calculation =</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6559"> ===================================================</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6560"> = triplet 1 ( 1 of 5, 0% done) =</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6561"> ===================================================</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6562"> = q1 = ( 0.000000 0.000000 0.000000 ) =</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6563"> = q2 = ( 0.000000 0.000000 0.000000 ) =</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6564"> = q3 = ( 0.000000 0.000000 0.000000 ) =</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6565"> ===================================================</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6566"> Temporary directory set to:</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6567"> /home/EPW/striazphonon/TMP3//D3_Q1.0_0_0_Q2.0_0_0_Q3.0_0_0/</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6568"> Scanning for fildrho files...</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6569"> --> drho file for q1 found as 'drho_rot.0_0_0'</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6570"> --> drho file for q2 found as 'drho_rot.0_0_0'</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6571"> --> drho file for q3 found as 'drho_rot.0_0_0'</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6572"> ================== setup started ==================</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6573"> Special cases for qs:</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6574"> q1 = G , q2 , -q2, q3 , -q3</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6575"> q2 = G , q1 , -q1, q3 , -q3</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6576"> q3 = G , q1 , -q1, q2 , -q2</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6577"> Symmetry operations:</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6578"> q1: 0 TFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6579"> q2: 0 TFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6580"> q3: 0 TFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6581"> Symmetry common to all q vectors:</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6582"> TFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFFF</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6583"> --> 1 symmetry operation(s) have been found</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6584"> REMARK: q -> -q symmetry yet unsupported in d3q.x</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6585"> individual q --> -q operations: F F F</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6586"> Reading patterns and q-point for q1</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6587"> Reading patterns and q-point for q2</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6588"> Reading patterns and q-point for q3</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6589"> Symmetry information for Gamma associated with q1</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6590"><br id="yui_3_16_0_ym19_1_1492403997841_6591"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6592"> Symmetry analysis done</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6593"> =================== setup done ====================</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6594"><br id="yui_3_16_0_ym19_1_1492403997841_6595"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6596"><br id="yui_3_16_0_ym19_1_1492403997841_6597"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6598"><br id="yui_3_16_0_ym19_1_1492403997841_6599"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6600"> =============== run_nscf_d3 start</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6601"><br id="yui_3_16_0_ym19_1_1492403997841_6602"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6603"> Starting non-scf calculation of ground state wavefunctions.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6604"> * has time reversal symmetry.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6605"> Total number of kpoints:</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6606"> --> after reducing symmetry: 64</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6607"> --> after including k+/-q_i (kunit): 64 (1)</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6608"><br id="yui_3_16_0_ym19_1_1492403997841_6609"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6610"> --> output from 'electrons' appended to /home/EPW/striazphonon/TMP3//nscf_Q1.0_0_0_Q2.0_0_0_Q3.0_0_0.out</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6611"><br id="yui_3_16_0_ym19_1_1492403997841_6612"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6613"> Info: using nr1, nr2, nr3 values from input</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6614"><br id="yui_3_16_0_ym19_1_1492403997841_6615"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6616"> Info: using nr1, nr2, nr3 values from input</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6617"><br id="yui_3_16_0_ym19_1_1492403997841_6618"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6619"> Writing output data file scftriazs.save</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6620"><br id="yui_3_16_0_ym19_1_1492403997841_6621"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6622"> =============== run_nscf_d3 done</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6623"><br id="yui_3_16_0_ym19_1_1492403997841_6624"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6625"> =============== allocate_d3 start</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6626"><br id="yui_3_16_0_ym19_1_1492403997841_6627"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6628"> =============== allocate_d3 done</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6629"><br id="yui_3_16_0_ym19_1_1492403997841_6630"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6631"> ============== openfile_drho start</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6632"><br id="yui_3_16_0_ym19_1_1492403997841_6633"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6634"> Opening files of charge density derivative.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6635"> q1 --> opening: drho_rot.0_0_0</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6636"> q2 --> not opening: drho_rot.0_0_0</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6637"> q3 --> not opening: drho_rot.0_0_0</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6638"><br id="yui_3_16_0_ym19_1_1492403997841_6639"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6640"> ============== openfile_drho done</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6641"><br id="yui_3_16_0_ym19_1_1492403997841_6642"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6643"> ================ openfild3 start</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6644"><br id="yui_3_16_0_ym19_1_1492403997841_6645"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6646"> ================ openfild3 done</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6647"> u: 301 recl: 8294400 ext: drho_rot.0_0_0 tmp: /home/EPW/striazphonon/Rotated_DRHO/</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6648">
u: 20 recl: 541440 ext: wfc
tmp: /home/EPW/striazphonon/TMP3//D3_Q1.0_0_0_Q2.0_0_0_Q3.0_0_0/</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6649">
u:5011 recl: 541440 ext: dq1pq1.
tmp: /home/EPW/striazphonon/TMP3//D3_Q1.0_0_0_Q2.0_0_0_Q3.0_0_0/</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6650">
u:6011 recl: 2048 ext: pdvq1pq1.
tmp: /home/EPW/striazphonon/TMP3//D3_Q1.0_0_0_Q2.0_0_0_Q3.0_0_0/</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6651">
u:7011 recl: 2048 ext: dpq1dvq1p.
tmp: /home/EPW/striazphonon/TMP3//D3_Q1.0_0_0_Q2.0_0_0_Q3.0_0_0/</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6652"><br id="yui_3_16_0_ym19_1_1492403997841_6653"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6654"> ================= d3_init start</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6655"> alpha_pv: 1.6051</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6656"><br id="yui_3_16_0_ym19_1_1492403997841_6657"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6658"> ================= d3_init done</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6659"><br id="yui_3_16_0_ym19_1_1492403997841_6660"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6661"> ========== d3_check_permutations start</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6662"> Looking for equivalent permutations of q vectors</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6663"> Permutation 1 (123) has to be computed explicitly</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6664"> Permutation 2 (132) can be obtained from 1 (123) </div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6665"> Permutation 3 (213) can be obtained from 1 (123) </div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6666"> Permutation 4 (231) can be obtained from 1 (123) </div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6667"> Permutation 5 (312) can be obtained from 1 (123) </div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6668"> Permutation 6 (321) can be obtained from 1 (123) </div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6669"> 1 inequivalent permutations were found</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6670"><br id="yui_3_16_0_ym19_1_1492403997841_6671"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6672"> ========== d3_check_permutations done</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6673"> D3_toten : 11m29.50s CPU 11m38.04s WALL</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6674"><br id="yui_3_16_0_ym19_1_1492403997841_6675"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6676"><br id="yui_3_16_0_ym19_1_1492403997841_6677"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6678"> ================== add core start</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6679"><br id="yui_3_16_0_ym19_1_1492403997841_6680"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6681"> Adding derivative of core charge</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6682"> d3_add_rho_core cpu time: 698.04 sec Total time: 698.04 sec</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6683"><br id="yui_3_16_0_ym19_1_1492403997841_6684"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6685"> ================== add core done</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6686"><br id="yui_3_16_0_ym19_1_1492403997841_6687"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6688"> ===================================================</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6689"> = Nscf calculation of the perturbed wavefunctions =</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6690"> ===================================================</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6691"><br id="yui_3_16_0_ym19_1_1492403997841_6692"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6693"> Computing P_c^q1 |d^q1 psi_k></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6694">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6695">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6696">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6697"> pert= 1 time taken/total= 633.0/ 1331.0 secs av.it. 32.0</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6698">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6699">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6700">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6701"> pert= 2 time taken/total= 730.0/ 2061.0 secs av.it. 34.9</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6702">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6703">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6704">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6705"> pert= 3 time taken/total= 727.0/ 2788.0 secs av.it. 34.9</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6706">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6707">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6708">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6709"> pert= 4 time taken/total= 697.7/ 3485.7 secs av.it. 33.0</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6710">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6711">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6712">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6713"> pert= 5 time taken/total= 697.5/ 4183.2 secs av.it. 33.0</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6714">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6715">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6716">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6717"> pert= 6 time taken/total= 692.3/ 4875.6 secs av.it. 32.8</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6718">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6719">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6720">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6721"> pert= 7 time taken/total= 694.0/ 5569.6 secs av.it. 32.9</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6722">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6723">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6724">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6725"> pert= 8 time taken/total= 737.2/ 6306.8 secs av.it. 35.0</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6726">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6727">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6728">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6729"> pert= 9 time taken/total= 738.7/ 7045.5 secs av.it. 35.0</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6730">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6731">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6732">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6733"> pert= 10 time taken/total= 736.9/ 7782.5 secs av.it. 35.0</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6734">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6735">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6736">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6737"> pert= 11 time taken/total= 735.7/ 8518.2 secs av.it. 34.9</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6738">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6739">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6740">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6741"> pert= 12 time taken/total= 711.9/ 9230.1 secs av.it. 33.8</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6742">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6743">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6744">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6745"> pert= 13 time taken/total= 748.0/ 9978.1 secs av.it. 35.0</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6746">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6747">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6748">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6749"> pert= 14 time taken/total= 763.2/ 10741.3 secs av.it. 35.1</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6750">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6751">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6752">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6753"> pert= 15 time taken/total= 742.5/ 11483.8 secs av.it. 35.3</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6754">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6755">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6756">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6757"> pert= 16 time taken/total= 736.7/ 12220.5 secs av.it. 35.0</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6758">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6759">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6760">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6761"> pert= 17 time taken/total= 687.2/ 12907.7 secs av.it. 32.8</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6762">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6763">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6764">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6765"> pert= 18 time taken/total= 697.4/ 13605.0 secs av.it. 33.0</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6766">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6767">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6768">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6769"> pert= 19 time taken/total= 690.9/ 14296.0 secs av.it. 32.6</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6770">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6771">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6772">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6773"> pert= 20 time taken/total= 742.9/ 15038.8 secs av.it. 35.6</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6774">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6775">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6776">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6777"> pert= 21 time taken/total= 739.0/ 15777.8 secs av.it. 35.1</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6778">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6779">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6780">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6781"> pert= 22 time taken/total= 739.9/ 16517.7 secs av.it. 35.2</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6782">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6783">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6784">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6785"> pert= 23 time taken/total= 738.6/ 17256.3 secs av.it. 35.0</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6786">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6787">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6788">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6789"> pert= 24 time taken/total= 738.4/ 17994.7 secs av.it. 35.0</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6790">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6791">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6792">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6793"> pert= 25 time taken/total= 735.9/ 18730.6 secs av.it. 35.0</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6794">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6795">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6796">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6797"> pert= 26 time taken/total= 738.4/ 19469.1 secs av.it. 35.0</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6798">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6799">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6800">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6801"> pert= 27 time taken/total= 737.9/ 20207.0 secs av.it. 35.0</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6802">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6803">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6804">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6805"> pert= 28 time taken/total= 737.8/ 20944.7 secs av.it. 35.0</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6806">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6807">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6808">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6809"> pert= 29 time taken/total= 740.3/ 21685.1 secs av.it. 35.3</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6810">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6811">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6812">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6813"> pert= 30 time taken/total= 734.2/ 22419.3 secs av.it. 35.0</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6814">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6815">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6816">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6817"> pert= 31 time taken/total= 736.6/ 23155.9 secs av.it. 35.0</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6818">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6819">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6820">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6821"> pert= 32 time taken/total= 735.9/ 23891.9 secs av.it. 35.0</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6822">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6823">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6824">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6825"> pert= 33 time taken/total= 740.9/ 24632.7 secs av.it. 35.1</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6826">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6827">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6828">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6829"> pert= 34 time taken/total= 740.7/ 25373.4 secs av.it. 35.1</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6830">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6831">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6832">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6833"> pert= 35 time taken/total= 737.0/ 26110.5 secs av.it. 35.0</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6834">WARNING! very low DOS at Fermi energy: 0.421621202750E-81</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6835">probably not enough k-points for this smearing! Or system is actually an</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6836">insulator. Wrong results are likely: setting E_f shift to zero.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6837"> pert= 36 time taken/total= 706.8/ 26817.3 secs av.it. 34.9</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6838"> Gamma-Gamma perturbation and for metal: E_Fermi shift has been computed.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6839"><br id="yui_3_16_0_ym19_1_1492403997841_6840"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6841"> Skipping P_c^G |d^q1 psi_k-q1></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6842"> --> already done as P_c^q1 |d^q1 psi_k+q1></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6843"><br id="yui_3_16_0_ym19_1_1492403997841_6844"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6845"> Skipping P_c^-q1 |d^-q1 psi_k></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6846"> --> already done as P_c^q1 |d^q1 psi_k+q1></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6847"><br id="yui_3_16_0_ym19_1_1492403997841_6848"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6849"> Skipping P_c^G |d^-q1 psi_k+q1></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6850"> --> already done as P_c^q1 |d^q1 psi_k+q1></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6851"><br id="yui_3_16_0_ym19_1_1492403997841_6852"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6853"> Skipping <psi_k+q2 |d^q2V| psi_k></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6854"> --> already done as <psi_k+q1 |d^q1V| psi_k+q1></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6855"><br id="yui_3_16_0_ym19_1_1492403997841_6856"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6857"> Skipping <psi_k |d^q2V| psi_k-q2></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6858"> --> already done as <psi_k+q1 |d^q1V| psi_k+q1></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6859"><br id="yui_3_16_0_ym19_1_1492403997841_6860"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6861"> Skipping P_c^-q2 |d^-q2 psi_k></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6862"> --> already done as P_c^q1 |d^q1 psi_k+q1></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6863"><br id="yui_3_16_0_ym19_1_1492403997841_6864"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6865"> Skipping P_c^G |d^-q2 psi_k+q2></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6866"> --> already done as P_c^q1 |d^q1 psi_k+q1></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6867"><br id="yui_3_16_0_ym19_1_1492403997841_6868"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6869"> Skipping <psi_k+q3 |d^q3V| psi_k></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6870"> --> already done as <psi_k+q1 |d^q1V| psi_k+q1></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6871"><br id="yui_3_16_0_ym19_1_1492403997841_6872"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6873"> Skipping <psi_k |d^q3V| psi_k-q3></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6874"> --> already done as <psi_k+q1 |d^q1V| psi_k+q1></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6875"><br id="yui_3_16_0_ym19_1_1492403997841_6876"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6877"> Skipping P_c^-q3 |d^-q3 psi_k></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6878"> --> already done as P_c^q1 |d^q1 psi_k+q1></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6879"><br id="yui_3_16_0_ym19_1_1492403997841_6880"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6881"> Skipping P_c^G |d^-q3 psi_k+q3></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6882"> --> already done as P_c^q1 |d^q1 psi_k+q1></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6883"><br id="yui_3_16_0_ym19_1_1492403997841_6884"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6885"> Skipping <psi_k-q3 |d^q1V| psi_k+q2></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6886"> --> already done as <psi_k+q1 |d^q1V| psi_k+q1></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6887"><br id="yui_3_16_0_ym19_1_1492403997841_6888"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6889"> Skipping <psi_k-q2 |d^q1V| psi_k+q3></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6890"> --> already done as <psi_k+q1 |d^q1V| psi_k+q1></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6891"><br id="yui_3_16_0_ym19_1_1492403997841_6892"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6893"> Skipping <psi_k-q3 |d^q2V| psi_k+q1></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6894"> --> already done as <psi_k+q1 |d^q1V| psi_k+q1></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6895"><br id="yui_3_16_0_ym19_1_1492403997841_6896"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6897"> Skipping <psi_k-q1 |d^q2V| psi_k+q3></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6898"> --> already done as <psi_k+q1 |d^q1V| psi_k+q1></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6899"><br id="yui_3_16_0_ym19_1_1492403997841_6900"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6901"> Skipping <psi_k-q2 |d^q3V| psi_k+q1></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6902"> --> already done as <psi_k+q1 |d^q1V| psi_k+q1></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6903"><br id="yui_3_16_0_ym19_1_1492403997841_6904"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6905"> Skipping <psi_k-q1 |d^q3V| psi_k+q2></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6906"> --> already done as <psi_k+q1 |d^q1V| psi_k+q1></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6907"><br id="yui_3_16_0_ym19_1_1492403997841_6908"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6909"><br id="yui_3_16_0_ym19_1_1492403997841_6910"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6911"> generate_dwfc cpu time: 26119.23 sec Total time: 26817.27 sec</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6912"><br id="yui_3_16_0_ym19_1_1492403997841_6913"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6914"> ================== nscf dpsi done =================</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6915"><br id="yui_3_16_0_ym19_1_1492403997841_6916"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6917"><br id="yui_3_16_0_ym19_1_1492403997841_6918"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6919"> ================== precomp start</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6920"><br id="yui_3_16_0_ym19_1_1492403997841_6921"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6922"> Pre-computing < Pc dpsi_(k+X)/du(-X)| dH/du(Y) | psi_k-Y ></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6923"> < Pc d^-q1 psi_k+q1| d-q2 V | psi_k+q2 ></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6924"> Skipping: < Pc d^-q1 psi_k+q1| d-q3 V | psi_k+q3 ></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6925"> --> already done as < Pc d^-q1 psi_k+q1| dq1 V | psi_k-q1 ></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6926"> Skipping: < Pc d^-q2 psi_k+q2| d-q1 V | psi_k+q1 ></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6927"> --> already done as < Pc d^-q1 psi_k+q1| dq1 V | psi_k-q1 ></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6928"> Skipping: < Pc d^-q2 psi_k+q2| d-q3 V | psi_k+q3 ></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6929"> --> already done as < Pc d^-q1 psi_k+q1| dq1 V | psi_k-q1 ></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6930"> Skipping: < Pc d^-q3 psi_k+q3| d-q1 V | psi_k+q1 ></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6931"> --> already done as < Pc d^-q1 psi_k+q1| dq1 V | psi_k-q1 ></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6932"> Skipping: < Pc d^-q3 psi_k+q3| d-q2 V | psi_k+q2 ></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6933"> --> already done as < Pc d^-q1 psi_k+q1| dq1 V | psi_k-q1 ></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6934"> Skipping: < Pc d^q1 psi_k-q1| dq2 V | psi_k-q2 ></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6935"> --> already done as < Pc d^-q1 psi_k+q1| dq1 V | psi_k-q1 ></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6936"> Skipping: < Pc d^q1 psi_k-q1| dq3 V | psi_k-q3 ></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6937"> --> already done as < Pc d^-q1 psi_k+q1| dq1 V | psi_k-q1 ></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6938"> Skipping: < Pc d^q2 psi_k-q2| dq1 V | psi_k-q1 ></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6939"> --> already done as < Pc d^-q1 psi_k+q1| dq1 V | psi_k-q1 ></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6940"> Skipping: < Pc d^q2 psi_k-q2| dq3 V | psi_k-q3 ></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6941"> --> already done as < Pc d^-q1 psi_k+q1| dq1 V | psi_k-q1 ></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6942"> Skipping: < Pc d^q3 psi_k-q3| dq1 V | psi_k-q1 ></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6943"> --> already done as < Pc d^-q1 psi_k+q1| dq1 V | psi_k-q1 ></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6944"> Skipping: < Pc d^q3 psi_k-q3| dq2 V | psi_k-q2 ></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6945"> --> already done as < Pc d^-q1 psi_k+q1| dq1 V | psi_k-q1 ></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6946"> Additional term to precompute for valence contribution:</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6947"> none necessary for Gamma-only</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6948"> gen_dpsi1dv2psi cpu time: 4680.87 sec Total time: 31498.14 sec</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6949"><br id="yui_3_16_0_ym19_1_1492403997841_6950"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6951"> ================== precomp done</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6952"><br id="yui_3_16_0_ym19_1_1492403997841_6953"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6954"> ================== dpdvdp start</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6955"><br id="yui_3_16_0_ym19_1_1492403997841_6956"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6957"> Calculating the matrix elements <dpsi |dH |dpsi></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6958"> <d^-q3 psi_k|d^q2 V|d^q1 psi_k></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6959"> dpsi1dv2dpsi3 cpu time: 89130.76 sec Total time: 120628.91 sec</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6960"><br id="yui_3_16_0_ym19_1_1492403997841_6961"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6962"> ================== dpdvdp done</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6963"><br id="yui_3_16_0_ym19_1_1492403997841_6964"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6965"> ================== dpdpdv start</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6966"><br id="yui_3_16_0_ym19_1_1492403997841_6967"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6968"> Calculating the matrix elements <dpsi|dpsi>< psi|dH|psi> </div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6969"> <d_-q3 psi_k+q3| d_q1 psi_k-q1> <psi_k-q1|d_q2 H|psi_k+q3></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6970"> dpsi1dpsi2dv3 cpu time: 4010.64 sec Total time: 124639.55 sec</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6971"><br id="yui_3_16_0_ym19_1_1492403997841_6972"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6973"> ================== dpdpdv done</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6974"><br id="yui_3_16_0_ym19_1_1492403997841_6975"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6976"> ================== dpd2v start</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6977"><br id="yui_3_16_0_ym19_1_1492403997841_6978"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6979"> Calculating the matrix elements <psi |d^2 v |dpsi></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6980"> <d_q1 psi_k| d^2_(q2,q3) V|psi_k></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6981"> -> including Efermi_shift correction for |d^G psi_k></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6982"><br id="yui_3_16_0_ym19_1_1492403997841_6983"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6984"><br id="yui_3_16_0_ym19_1_1492403997841_6985"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6986"><br id="yui_3_16_0_ym19_1_1492403997841_6987"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6988"><br id="yui_3_16_0_ym19_1_1492403997841_6989"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6990">Yusuf Zuntu</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6991">Postgraduate student</div><div dir="ltr" id="yui_3_16_0_ym19_1_1492403997841_6992">USM, Malaysia</div></div></div></div></div></div></div><div dir="ltr"> </div></div></div></body></html>