<div dir="ltr">The forces and stresses in your system are quite large which means the structure is not relaxed at all. Optimize the structure for lattice constants and atomic positions first. And use higher cutoff for plane wave since norm-conserving PPs normally require ecut > 50-60 Ryd. Hope it helps.</div>
<div class="gmail_extra"><br><br><div class="gmail_quote">On Sun, Jan 12, 2014 at 7:19 AM, Alhassan Shuaibu <span dir="ltr"><<a href="mailto:alhazikara@gmail.com" target="_blank">alhazikara@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div>Hello <br>I am trying to do band structure calculations for
Ternary Bi2Te2S.But I am getting a positive TOTAL energy . I have checked my crystal structure with Xcrysden, looks<br>
okay to me. please is this related to my generated coordinate?<br></div>my INPUT FILE<br>&CONTROL<br> calculation='scf'<br> restart_mode='from_scratch',<br> prefix='Bi2Te2SRH_exc1',<br>
tstress = .true.<br>
tprnfor = .true.<br> pseudo_dir ='/home/alhas/Alhas/espresso-5.0.2/pseudo/' ,<br> outdir='/home/alhas/Alhas/espresso-5.0.2/bin/' ,<br> /<br> &SYSTEM<br> ibrav = 5,<br> a = 10.931, <br>
cosab = 0.922901387, <br> nat = 5,<br> ntyp = 3,<br> ecutwfc = 20 ,<br> <br>/<br> &ELECTRONS<br> conv_thr = 1.0d-8<br>
startingwfc = 'atomic' ,<br> mixing_mode = 'plain' ,<br> mixing_beta = 0.7 ,<br> <br>/ <br><br>ATOMIC_SPECIES<br>Bi 208.9804 Bi.pbe-hgh.UPF<br>
Te 127.6 Te.pbe-hgh.UPF<br>S 32.065 S.pbe-hgh.UPF<br>ATOMIC_POSITIONS (angstrom)<br> Bi 0.38788600000000 0.38788600000000 0.38788600000000 <br> Bi 0.61211400000000 0.61211400000000 0.61211400000000 <br>
Te 0.77733500000000 0.77733500000000 0.77733500000000 <br> Te 0.22266500000000 0.22266500000000 0.22266500000000 <br> S 0.00000000000000 0.00000000000000 0.00000000000000 <br>K_POINTS (automatic)<br>
7 7 1 0 0 0 <br></div>and the OUT PUT FILE LOOK LIKE<br><br> Program PWSCF v.5.0.2 (svn rev. 9392) starts on 12Jan2014 at 11:44:27 <br><br> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br>
"P. Giannozzi et al., J. Phys.:Condens. Matter <a href="tel:21%20395502" value="+4521395502" target="_blank">21 395502</a> (2009);<br> URL <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>", <br>
in publications or presentations arising from this work. More details at<br>
<a href="http://www.quantum-espresso.org/quote.php" target="_blank">http://www.quantum-espresso.org/quote.php</a><br><br> Serial version<br><br> Current dimensions of program PWSCF are:<br> Max number of different atomic species (ntypx) = 10<br>
Max number of k-points (npk) = 40000<br> Max angular momentum in pseudopotentials (lmaxx) = 3<br> Waiting for input...<br> Reading input from standard input<br><br> G-vector sticks info<br> --------------------<br>
sticks: dense smooth PW G-vecs: dense smooth PW<br> Sum 1051 1051 343 13881 13881 2655<br><br><br><br> bravais-lattice index = 5<br> lattice parameter (alat) = 20.6566 a.u.<br>
unit-cell volume = 1146.3712 (a.u.)^3<br> number of atoms/cell = 5<br> number of atomic types = 3<br> number of electrons = 28.00<br> number of Kohn-Sham states= 14<br>
kinetic-energy cutoff = 20.0000 Ry<br> charge density cutoff = 80.0000 Ry<br> convergence threshold = 1.0E-08<br> mixing beta = 0.7000<br> number of iterations used = 8 plain mixing<br>
Exchange-correlation = SLA-PW-PBX-PBC ( 1 4 3 4 0)<br> EXX-fraction = 0.00<br><br> celldm(1)= <a href="tel:20.656596" value="+4520656596" target="_blank">20.656596</a> celldm(2)= 0.000000 celldm(3)= 0.000000<br>
celldm(4)= 0.922901 celldm(5)= 0.000000 celldm(6)= 0.000000<br>
<br> crystal axes: (cart. coord. in units of alat)<br> a(1) = ( 0.196340 -0.113357 0.973961 ) <br> a(2) = ( 0.000000 0.226714 0.973961 ) <br> a(3) = ( -0.196340 -0.113357 0.973961 ) <br>
<br> reciprocal axes: (cart. coord. in units 2 pi/alat)<br> b(1) = ( 2.546606 -1.470284 0.342245 ) <br> b(2) = ( 0.000000 2.940567 0.342245 ) <br> b(3) = ( -2.546606 -1.470284 0.342245 ) <br>
<br><br> PseudoPot. # 1 for Bi read from file:<br> /home/alhas/Alhas/espresso-5.<div>0.2/pseudo/Bi.pbe-hgh.UPF<br> MD5 check sum: fa1107c6db4de18592e3d11c2e594848<br> Pseudo is Norm-conserving, Zval = 5.0<br>
Generated in analytical, separable form<br>
Using radial grid of 1283 points, 6 beta functions with: <br> l(1) = 0<br> l(2) = 0<br> l(3) = 0<br> l(4) = 1<br> l(5) = 1<br> l(6) = 2<br>
<br> PseudoPot. # 2 for Te read from file:<br> /home/alhas/Alhas/espresso-5.0.2/pseudo/Te.pbe-hgh.UPF<br> MD5 check sum: fc0a86712a641bf9485b17524305deab<br> Pseudo is Norm-conserving, Zval = 6.0<br> Generated in analytical, separable form<br>
Using radial grid of 1245 points, 6 beta functions with: <br> l(1) = 0<br> l(2) = 0<br> l(3) = 0<br> l(4) = 1<br> l(5) = 1<br> l(6) = 2<br>
<br> PseudoPot. # 3 for S read from file:<br> /home/alhas/Alhas/espresso-5.0.2/pseudo/S.pbe-hgh.UPF<br> MD5 check sum: f6198a88890a2400cb0813e3da6c62fb<br> Pseudo is Norm-conserving, Zval = 6.0<br> Generated in analytical, separable form<br>
Using radial grid of 1151 points, 3 beta functions with: <br> l(1) = 0<br> l(2) = 0<br> l(3) = 1<br><br> atomic species valence mass pseudopotential<br>
Bi 5.00 <a href="tel:208.98040" value="+4520898040" target="_blank">208.98040</a> Bi( 1.00)<br> Te 6.00 127.60000 Te( 1.00)<br> S 6.00 32.06500 S( 1.00)<br>
<br> No symmetry found<br><br><br><br> Cartesian axes<br>
<br> site n. atom positions (alat units)<br> 1 Bi tau( 1) = ( 0.0354850 0.0354850 0.0354850 )<br> 2 Bi tau( 2) = ( 0.0559980 0.0559980 0.0559980 )<br>
3 Te tau( 3) = ( 0.0711129 0.0711129 0.0711129 )<br> 4 Te tau( 4) = ( 0.0203700 0.0203700 0.0203700 )<br> 5 S tau( 5) = ( 0.0000000 0.0000000 0.0000000 )<br>
<br> number of k points= 64<br> cart. coord. in units 2pi/alat<br> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0408163<br> k( 2) = ( 0.0000000 0.<a href="tel:4200810%C2%A0%C2%A0%200" value="+4542008100" target="_blank">4200810 0</a>.0488921), wk = 0.0544218<br>
k( 3) = ( 0.0000000 0.8401620 0.0977843), wk = 0.0544218<br> k( 4) = ( 0.0000000 1.<a href="tel:2602430%C2%A0%C2%A0%200" value="+4526024300" target="_blank">2602430 0</a>.1466764), wk = 0.0544218<br>
k( 5) = ( 0.<a href="tel:3638008%C2%A0%C2%A0%200" value="+4536380080" target="_blank">3638008 0</a>.<a href="tel:2100405%C2%A0%C2%A0%200" value="+4521004050" target="_blank">2100405 0</a>.0977843), wk = 0.0272109<br>
k( 6) = ( 0.<a href="tel:3638008%C2%A0%C2%A0%200" value="+4536380080" target="_blank">3638008 0</a>.<a href="tel:6301215%C2%A0%C2%A0%200" value="+4563012150" target="_blank">6301215 0</a>.1466764), wk = 0.0272109<br>
k( 7) = ( 0.<a href="tel:3638008%C2%A0%C2%A0%201" value="+4536380081" target="_blank">3638008 1</a>.0502025 0.1955685), wk = 0.0272109<br> k( 8) = ( 0.<a href="tel:3638008%C2%A0%20-1" value="+4536380081" target="_blank">3638008 -1</a>.4702835 -0.0977843), wk = 0.0272109<br>
k( 9) = ( 0.<a href="tel:3638008%C2%A0%20-1" value="+4536380081" target="_blank">3638008 -1</a>.0502025 -0.0488921), wk = 0.0272109<br> k( 10) = ( 0.3638008 -0.6301215 -0.0000000), wk = 0.0272109<br>
k( 11) = ( 0.7276016 0.4200810 0.1955685), wk = 0.0272109<br>
k( 12) = ( 0.7276016 0.8401620 0.2444606), wk = 0.0272109<br> k( 13) = ( 0.7276016 -1.6803240 -0.0488921), wk = 0.0272109<br> k( 14) = ( 0.7276016 -1.2602430 -0.0000000), wk = 0.0272109<br>
k( 15) = ( 1.0914025 0.6301215 0.2933528), wk = 0.0272109<br> k( 16) = ( 1.0914025 -1.8903645 -0.0000000), wk = 0.0272109<br> k( 17) = ( -0.3638008 -0.2100405 0.0488921), wk = 0.0544218<br>
k( 18) = ( 0.3638008 -0.2100405 0.0488921), wk = 0.0544218<br> k( 19) = ( -0.7276016 -0.4200810 0.0977843), wk = 0.0544218<br> k( 20) = ( 0.7276016 -0.4200810 0.0977843), wk = 0.0544218<br>
k( 21) = ( -1.0914025 -0.6301215 0.1466764), wk = 0.0544218<br> k( 22) = ( 1.0914025 -0.6301215 0.1466764), wk = 0.0544218<br> k( 23) = ( 0.3638008 -0.2100405 -0.0977843), wk = 0.0272109<br>
k( 24) = ( 0.0000000 -0.4200810 0.0977843), wk = 0.0272109<br> k( 25) = ( 0.3638008 -0.6301215 -0.1466764), wk = 0.0272109<br> k( 26) = ( -0.7276016 0.0000000 0.1466764), wk = 0.0272109<br>
k( 27) = ( 0.3638008 -0.6301215 0.1466764), wk = 0.0272109<br> k( 28) = ( -0.7276016 -0.0000000 -0.1466764), wk = 0.0272109<br> k( 29) = ( 0.3638008 0.6301215 -0.1466764), wk = 0.0272109<br>
k( 30) = ( 0.3638008 -1.0502025 -0.1955685), wk = 0.0272109<br> k( 31) = ( -1.0914025 -0.2100405 0.1955685), wk = 0.0272109<br> k( 32) = ( 0.7276016 -0.8401620 0.1955685), wk = 0.0272109<br>
k( 33) = ( -1.0914025 0.2100405 -0.1955685), wk = 0.0272109<br> k( 34) = ( 0.7276016 0.8401620 -0.1955685), wk = 0.0272109<br> k( 35) = ( 0.3638008 1.4702835 0.0977843), wk = 0.0272109<br>
k( 36) = ( 1.0914025 1.0502025 -0.0977843), wk = 0.0272109<br> k( 37) = ( -1.4552033 0.4200810 -0.0977843), wk = 0.0272109<br> k( 38) = ( 1.0914025 -1.0502025 0.0977843), wk = 0.0272109<br>
k( 39) = ( -1.4552033 -0.4200810 0.0977843), wk = 0.0272109<br> k( 40) = ( 0.3638008 1.0502025 0.0488921), wk = 0.0272109<br> k( 41) = ( 0.7276016 0.8401620 -0.0488921), wk = 0.0272109<br>
k( 42) = ( -1.0914025 0.2100405 -0.0488921), wk = 0.0272109<br> k( 43) = ( 0.7276016 -0.8401620 0.0488921), wk = 0.0272109<br> k( 44) = ( -1.0914025 -0.2100405 0.0488921), wk = 0.0272109<br>
k( 45) = ( 0.3638008 0.6301215 0.0000000), wk = 0.0272109<br> k( 46) = ( -0.7276016 0.0000000 -0.0000000), wk = 0.0272109<br> k( 47) = ( 0.7276016 -0.4200810 -0.1955685), wk = 0.0272109<br>
k( 48) = ( 0.0000000 -0.8401620 0.1955685), wk = 0.0272109<br> k( 49) = ( 0.7276016 -0.8401620 -0.2444606), wk = 0.0272109<br> k( 50) = ( -1.0914025 0.2100405 0.2444606), wk = 0.0272109<br>
k( 51) = ( 0.3638008 -1.0502025 0.2444606), wk = 0.0272109<br> k( 52) = ( -1.0914025 -0.2100405 -0.2444606), wk = 0.0272109<br> k( 53) = ( 0.3638008 1.0502025 -0.2444606), wk = 0.0272109<br>
k( 54) = ( 0.7276016 1.6803240 0.0488921), wk = 0.0272109<br> k( 55) = ( 1.0914025 1.4702835 -0.0488921), wk = 0.0272109<br> k( 56) = ( -1.8190041 0.2100405 -0.0488921), wk = 0.0272109<br>
k( 57) = ( 1.0914025 -1.4702835 0.0488921), wk = 0.0272109<br> k( 58) = ( -1.8190041 -0.2100405 0.0488921), wk = 0.0272109<br> k( 59) = ( 0.7276016 1.2602430 0.0000000), wk = 0.0272109<br>
k( 60) = ( -1.4552033 -0.0000000 -0.0000000), wk = 0.0272109<br> k( 61) = ( 1.0914025 -0.6301215 -0.2933528), wk = 0.0272109<br> k( 62) = ( 0.0000000 -1.2602430 0.2933528), wk = 0.0272109<br>
k( 63) = ( 1.0914025 1.8903645 0.0000000), wk = 0.0272109<br> k( 64) = ( -2.1828049 0.0000000 -0.0000000), wk = 0.0272109<br><br> Dense grid: 13881 G-vectors FFT dimensions: ( 60, 60, 60)<br>
<br> Largest allocated arrays est. size (Mb) dimensions<br> Kohn-Sham Wavefunctions 0.37 Mb ( 1740, 14)<br> NL pseudopotentials 1.62 Mb ( 1740, 61)<br> Each V/rho on FFT grid 3.30 Mb ( 216000)<br>
Each G-vector array 0.11 Mb ( 13881)<br> G-vector shells 0.01 Mb ( 1172)<br> Largest temporary arrays est. size (Mb) dimensions<br> Auxiliary wavefunctions 1.49 Mb ( 1740, 56)<br>
Each subspace H/S matrix 0.05 Mb ( 56, 56)<br> Each <psi_i|beta_j> matrix 0.01 Mb ( 61, 14)<br> Arrays for rho mixing 26.37 Mb ( 216000, 8)<br><br> Initial potential from superposition of free atoms<br>
Check: negative starting charge= -0.002796<br><br> starting charge 22.99993, renormalised to 28.00000<br><br> negative rho (up, down): 0.340E-02 0.000E+00<br> Starting wfc are 45 randomized atomic wfcs<br>
<br> total cpu time spent up to now is 31.9 secs<br><br> per-process dynamical memory: 26.9 Mb<br><br> Self-consistent Calculation<br><br> iteration # 1 ecut= 20.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br>
ethr = 1.00E-02, avg # of iterations = 4.1<br><br> total cpu time spent up to now is 76.2 secs<br><br> total energy = 310.63910576 Ry<br> Harris-Foulkes estimate = 306.54374577 Ry<br>
estimated scf accuracy < 5.58671276 Ry<br><br> iteration # 2 ecut= 20.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.00E-02, avg # of iterations = 9.0<br>
<br> total cpu time spent up to now is 126.8 secs<br><br> total energy = 311.43836344 Ry<br> Harris-Foulkes estimate = 304.50821707 Ry<br> estimated scf accuracy < 17.94894679 Ry<br>
<br> iteration # 3 ecut= 20.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.00E-02, avg # of iterations = 4.6<br><br> total cpu time spent up to now is 173.6 secs<br>
<br> total energy = 308.51687266 Ry<br> Harris-Foulkes estimate = 307.40277691 Ry<br> estimated scf accuracy < 3.83259108 Ry<br><br> iteration # 4 ecut= 20.00 Ry beta=0.70<br>
Davidson diagonalization with overlap<br> ethr = 1.00E-02, avg # of iterations = 4.3<br><br> total cpu time spent up to now is 206.1 secs<br><br> total energy = 308.15523825 Ry<br>
Harris-Foulkes estimate = 307.87303161 Ry<br> estimated scf accuracy < <a href="tel:0.83529219" value="+6083529219" target="_blank">0.83529219</a> Ry<br><br> iteration # 5 ecut= 20.00 Ry beta=0.70<br>
Davidson diagonalization with overlap<br>
ethr = 2.98E-03, avg # of iterations = 4.3<br><br> total cpu time spent up to now is 238.2 secs<br><br> total energy = 308.03666033 Ry<br> Harris-Foulkes estimate = 307.98197122 Ry<br>
estimated scf accuracy < 0.12237080 Ry<br><br> iteration # 6 ecut= 20.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 4.37E-04, avg # of iterations = 5.3<br>
<br> total cpu time spent up to now is 275.1 secs<br><br> total energy = 308.00201433 Ry<br> Harris-Foulkes estimate = 307.99739432 Ry<br> estimated scf accuracy < 0.01107009 Ry<br>
<br> iteration # 7 ecut= 20.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 3.95E-05, avg # of iterations = 7.7<br><br> total cpu time spent up to now is 317.3 secs<br>
<br> total energy = 307.99638800 Ry<br> Harris-Foulkes estimate = 307.99413520 Ry<br> estimated scf accuracy < 0.00743993 Ry<br><br> iteration # 8 ecut= 20.00 Ry beta=0.70<br>
Davidson diagonalization with overlap<br> ethr = 2.66E-05, avg # of iterations = 4.4<br><br> total cpu time spent up to now is 346.7 secs<br><br> total energy = 307.99591142 Ry<br>
Harris-Foulkes estimate = 307.99538810 Ry<br> estimated scf accuracy < 0.00154320 Ry<br><br> iteration # 9 ecut= 20.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br>
ethr = 5.51E-06, avg # of iterations = 6.7<br><br> total cpu time spent up to now is 385.5 secs<br><br> total energy = 307.99567366 Ry<br> Harris-Foulkes estimate = 307.99515417 Ry<br>
estimated scf accuracy < 0.00240390 Ry<br><br> iteration # 10 ecut= 20.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 5.51E-06, avg # of iterations = 6.3<br>
<br> total cpu time spent up to now is 416.2 secs<br><br> total energy = 307.99540908 Ry<br> Harris-Foulkes estimate = 307.99536537 Ry<br> estimated scf accuracy < 0.00021549 Ry<br>
<br> iteration # 11 ecut= 20.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 7.70E-07, avg # of iterations = 5.3<br><br> total cpu time spent up to now is 446.2 secs<br>
<br> total energy = 307.99538489 Ry<br> Harris-Foulkes estimate = 307.99537273 Ry<br> estimated scf accuracy < 0.00005225 Ry<br><br> iteration # 12 ecut= 20.00 Ry beta=0.70<br>
Davidson diagonalization with overlap<br> ethr = 1.87E-07, avg # of iterations = 6.4<br><br> total cpu time spent up to now is 480.2 secs<br><br> total energy = 307.99537052 Ry<br>
Harris-Foulkes estimate = 307.99536595 Ry<br> estimated scf accuracy < 0.00003550 Ry<br><br> iteration # 13 ecut= 20.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br>
ethr = 1.27E-07, avg # of iterations = 1.2<br><br> total cpu time spent up to now is 504.0 secs<br><br> total energy = 307.99537535 Ry<br> Harris-Foulkes estimate = 307.99536956 Ry<br>
estimated scf accuracy < 0.00001829 Ry<br><br> iteration # 14 ecut= 20.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 6.53E-08, avg # of iterations = 6.5<br>
<br> total cpu time spent up to now is 540.4 secs<br><br> total energy = 307.99536905 Ry<br> Harris-Foulkes estimate = 307.99536224 Ry<br> estimated scf accuracy < 0.00008863 Ry<br>
<br> iteration # 15 ecut= 20.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 6.53E-08, avg # of iterations = 2.2<br><br> total cpu time spent up to now is 565.0 secs<br>
<br> total energy = 307.99537093 Ry<br> Harris-Foulkes estimate = 307.99536822 Ry<br> estimated scf accuracy < 0.00004959 Ry<br><br> iteration # 16 ecut= 20.00 Ry beta=0.70<br>
Davidson diagonalization with overlap<br> ethr = 6.53E-08, avg # of iterations = 1.7<br><br> total cpu time spent up to now is 589.9 secs<br><br> total energy = 307.99537315 Ry<br>
Harris-Foulkes estimate = 307.99537023 Ry<br> estimated scf accuracy < 0.00003088 Ry<br><br> iteration # 17 ecut= 20.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br>
ethr = 6.53E-08, avg # of iterations = 6.1<br><br> total cpu time spent up to now is 620.9 secs<br><br> total energy = 307.99536838 Ry<br> Harris-Foulkes estimate = 307.99536834 Ry<br>
estimated scf accuracy < 0.00000356 Ry<br><br> iteration # 18 ecut= 20.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.27E-08, avg # of iterations = 2.5<br>
<br> total cpu time spent up to now is 646.4 secs<br><br> total energy = 307.99536851 Ry<br> Harris-Foulkes estimate = 307.99536814 Ry<br> estimated scf accuracy < 0.00000471 Ry<br>
<br> iteration # 19 ecut= 20.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 1.27E-08, avg # of iterations = 1.1<br><br> total cpu time spent up to now is 671.3 secs<br>
<br> total energy = 307.99536876 Ry<br> Harris-Foulkes estimate = 307.99536846 Ry<br> estimated scf accuracy < 0.00000321 Ry<br><br> iteration # 20 ecut= 20.00 Ry beta=0.70<br>
Davidson diagonalization with overlap<br> ethr = 1.15E-08, avg # of iterations = 2.9<br><br> total cpu time spent up to now is 697.5 secs<br><br> total energy = 307.99536860 Ry<br>
Harris-Foulkes estimate = 307.99536860 Ry<br> estimated scf accuracy < 0.00000054 Ry<br><br> iteration # 21 ecut= 20.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br>
ethr = 1.91E-09, avg # of iterations = 5.7<br><br> total cpu time spent up to now is 728.7 secs<br><br> total energy = 307.99536848 Ry<br> Harris-Foulkes estimate = 307.99536848 Ry<br>
estimated scf accuracy < 0.00000003 Ry<br><br> iteration # 22 ecut= 20.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 9.53E-11, avg # of iterations = 6.3<br>
<br> total cpu time spent up to now is 762.6 secs<br><br> total energy = 307.99536847 Ry<br> Harris-Foulkes estimate = 307.99536847 Ry<br> estimated scf accuracy < 0.00000002 Ry<br>
<br> iteration # 23 ecut= 20.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 5.82E-11, avg # of iterations = 2.6<br><br> total cpu time spent up to now is 788.2 secs<br>
<br> total energy = 307.99536846 Ry<br> Harris-Foulkes estimate = 307.99536847 Ry<br> estimated scf accuracy < 0.00000001 Ry<br><br> iteration # 24 ecut= 20.00 Ry beta=0.70<br>
Davidson diagonalization with overlap<br> ethr = 4.91E-11, avg # of iterations = 6.4<br><br> total cpu time spent up to now is 827.1 secs<br><br> total energy = 307.99536845 Ry<br>
Harris-Foulkes estimate = 307.99536845 Ry<br> estimated scf accuracy < 0.00000020 Ry<br><br> iteration # 25 ecut= 20.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br>
ethr = 4.91E-11, avg # of iterations = 1.0<br><br> total cpu time spent up to now is 851.2 secs<br><br> total energy = 307.99536846 Ry<br> Harris-Foulkes estimate = 307.99536845 Ry<br>
estimated scf accuracy < 0.00000021 Ry<br><br> iteration # 26 ecut= 20.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 4.91E-11, avg # of iterations = 6.4<br>
<br> total cpu time spent up to now is 886.0 secs<br><br> total energy = 307.99536846 Ry<br> Harris-Foulkes estimate = 307.99536845 Ry<br> estimated scf accuracy < 0.00000018 Ry<br>
<br> iteration # 27 ecut= 20.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 4.91E-11, avg # of iterations = 1.0<br><br> total cpu time spent up to now is 910.6 secs<br>
<br> total energy = 307.99536846 Ry<br> Harris-Foulkes estimate = 307.99536846 Ry<br> estimated scf accuracy < 0.00000016 Ry<br><br> iteration # 28 ecut= 20.00 Ry beta=0.70<br>
Davidson diagonalization with overlap<br> ethr = 4.91E-11, avg # of iterations = 1.0<br><br> total cpu time spent up to now is 936.1 secs<br><br> total energy = 307.99536847 Ry<br>
Harris-Foulkes estimate = 307.99536846 Ry<br> estimated scf accuracy < 0.00000015 Ry<br><br> iteration # 29 ecut= 20.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br>
ethr = 4.91E-11, avg # of iterations = 6.5<br><br> total cpu time spent up to now is 975.9 secs<br><br> total energy = 307.99536847 Ry<br> Harris-Foulkes estimate = 307.99536846 Ry<br>
estimated scf accuracy < 0.00000002 Ry<br><br> iteration # 30 ecut= 20.00 Ry beta=0.70<br> Davidson diagonalization with overlap<br> ethr = 4.91E-11, avg # of iterations = 5.0<br>
<br> total cpu time spent up to now is 1005.8 secs<br><br> End of self-consistent calculation<br><br> k = 0.0000 0.0000 0.0000 ( 1709 PWs) bands (ev):<br><br> -51.5827 -25.8230 -24.9786 -24.7451 -7.3209 -2.4046 -2.0725 -0.7164<br>
-0.4321 2.2907 3.0790 3.6528 4.2659 4.4055<br><br> k = 0.0000 0.4201 0.0489 ( 1728 PWs) bands (ev):<br><br> -51.5875 -25.8654 -24.9981 -24.7862 -7.1371 -2.3388 -2.1848 -0.6728<br> -0.4611 2.2550 3.3082 3.7701 4.2621 4.4451<br>
<br> k = 0.0000 0.8402 0.0978 ( 1737 PWs) bands (ev):<br><br> -51.5842 -25.9430 -25.0261 -24.8229 -6.7292 -2.4595 -1.9952 -0.5543<br> -0.5109 2.2858 3.5318 3.9686 4.3385 4.4107<br><br> k = 0.0000 1.2602 0.1467 ( 1739 PWs) bands (ev):<br>
<br> -51.5793 -26.0107 -25.0536 -24.8569 -6.4202 -2.6050 -1.5863 -0.5938<br> -0.4676 2.3259 3.5227 4.0177 4.2123 4.3526<br><br> k = 0.3638 0.2100 0.0978 ( 1727 PWs) bands (ev):<br><br> -51.5849 -25.8776 -25.0006 -24.7795 -7.1029 -2.3353 -2.0248 -0.6946<br>
-0.4733 2.0960 3.3137 3.7930 4.3369 4.4321<br><br> k = 0.3638 0.6301 0.1467 ( 1724 PWs) bands (ev):<br><br> -51.5758 -25.9488 -25.0310 -24.7830 -6.7083 -2.2618 -1.9605 -0.5997<br> -0.4844 2.0695 3.5094 3.8917 4.3356 4.3894<br>
<br> k = 0.3638 1.0502 0.1956 ( 1734 PWs) bands (ev):<br><br> -51.5763 -26.0197 -25.0445 -24.8331 -6.3961 -2.4247 -1.5739 -0.5971<br> -0.4894 2.2122 3.5677 3.8524 4.1411 4.3317<br><br> k = 0.3638-1.4703-0.0978 ( 1728 PWs) bands (ev):<br>
<br> -51.5737 -26.0145 -25.0551 -24.8640 -6.3691 -2.4776 -1.6100 -0.6002<br> -0.4374 2.3721 3.5607 3.9355 4.1776 4.3566<br><br> k = 0.3638-1.0502-0.0489 ( 1735 PWs) bands (ev):<br><br> -51.5855 -25.9494 -25.0264 -24.8855 -6.6509 -2.3996 -2.0520 -0.5650<br>
-0.4913 2.4462 3.5248 3.9897 4.3653 4.5662<br><br> k = 0.3638-0.6301-0.0000 ( 1724 PWs) bands (ev):<br><br> -51.5881 -25.8684 -24.9972 -24.8457 -7.0491 -2.3463 -2.1968 -0.5898<br> -0.5209 2.4254 3.3655 3.9918 4.3841 4.6339<br>
<br> k = 0.7276 0.4201 0.1956 ( 1732 PWs) bands (ev):<br><br> -51.5803 -25.9849 -25.0393 -24.8254 -6.6192 -2.0706 -1.8843 -0.6379<br> -0.5323 2.0582 3.4393 3.8413 4.3253 4.5766<br><br> k = 0.7276 0.8402 0.2445 ( 1736 PWs) bands (ev):<br>
<br> -51.5729 -26.0520 -25.0620 -24.8321 -6.3260 -2.0774 -1.5836 -0.6397<br> -0.5120 2.1508 3.4738 3.7960 4.0135 4.4138<br><br> k = 0.7276-1.6803-0.0489 ( 1725 PWs) bands (ev):<br><br> -51.5708 -26.0392 -25.0536 -24.8693 -6.2922 -2.1299 -1.6351 -0.6288<br>
-0.4566 2.3717 3.6697 3.7624 4.0687 4.3649<br><br> k = 0.7276-1.2602-0.0000 ( 1726 PWs) bands (ev):<br><br> -51.5768 -25.9694 -25.0285 -24.9143 -6.5484 -2.1205 -2.0707 -0.5852<br> -0.4552 2.4934 3.6147 3.9179 4.2532 4.5306<br>
<br> k = 1.0914 0.6301 0.2934 ( 1740 PWs) bands (ev):<br><br> -51.5788 -26.0793 -25.0700 -24.8587 -6.2654 -1.8402 -1.6079 -0.6958<br> -0.5318 2.3081 3.3800 3.7746 3.9756 4.4733<br><br> k = 1.0914-1.8904-0.0000 ( 1736 PWs) bands (ev):<br>
<br> -51.5732 -26.0738 -25.0688 -24.8684 -6.2559 -1.8454 -1.6316 -0.6765<br> -0.5081 2.4015 3.4945 3.8128 3.9787 4.4176<br><br> k =-<a href="tel:0.3638-0.2100" value="+60363802100" target="_blank">0.3638-0.2100</a> 0.0489 ( 1728 PWs) bands (ev):<br>
<br> -51.5855 -25.8787 -25.0008 -24.7856 -7.1021 -2.3328 -2.0293 -0.6978<br>
-0.4759 2.0972 3.3128 3.7914 4.3369 4.4313<br><br> k = <a href="tel:0.3638-0.2100" value="+60363802100" target="_blank">0.3638-0.2100</a> 0.0489 ( 1728 PWs) bands (ev):<br><br> -51.5882 -25.8440 -24.9855 -24.7976 -7.2657 -2.4252 -2.0188 -0.6932<br>
-0.4936 2.2918 3.1867 3.8483 4.3003 4.5813<br>
<br> k =-0.7276-0.4201 0.0978 ( 1737 PWs) bands (ev):<br><br> -51.5821 -25.9881 -25.0471 -24.8256 -6.6179 -2.0712 -1.8885 -0.6466<br> -0.5394 2.0575 3.4348 3.8404 4.3204 4.5761<br><br> k = 0.7276-0.4201 0.0978 ( 1737 PWs) bands (ev):<br>
<br> -51.5871 -25.8708 -25.0010 -24.8718 -7.1355 -2.4899 -1.8162 -0.6112<br> -0.5712 2.4018 3.3677 4.1556 4.3032 4.6113<br><br> k =-1.0914-0.6301 0.1467 ( 1739 PWs) bands (ev):<br><br> -51.5784 -26.0761 -25.0554 -24.8517 -6.2703 -1.8354 -1.6080 -0.6874<br>
-0.5293 2.3098 3.3827 3.7767 3.9733 4.4770<br><br> k = 1.0914-0.6301 0.1467 ( 1739 PWs) bands (ev):<br><br> -51.5851 -25.8891 -25.0251 -24.9086 -7.0425 -2.5395 -1.6236 -0.6415<br> -0.5134 2.5005 3.6739 4.0963 4.2866 4.5587<br>
<br> k = 0.3638-0.2100-0.0978 ( 1727 PWs) bands (ev):<br><br> -51.5875 -25.8447 -24.9884 -24.8026 -7.2621 -2.4237 -2.0178 -0.6944<br> -0.4878 2.2929 3.1856 3.8479 4.2997 4.5830<br><br> k = 0.0000-0.4201 0.0978 ( 1727 PWs) bands (ev):<br>
<br> -51.5872 -25.8642 -25.0029 -24.7789 -7.1376 -2.3397 -2.1846 -0.6656<br> -0.4694 2.2541 3.3080 3.7719 4.2615 4.4452<br><br> k = 0.3638-0.6301-0.1467 ( 1724 PWs) bands (ev):<br><br> -51.5857 -25.8680 -24.9944 -24.8393 -7.0525 -2.3424 -2.1978 -0.5853<br>
-0.5164 2.4232 3.3665 3.9905 4.3848 4.6322<br><br> k =-0.7276 0.0000 0.1467 ( 1724 PWs) bands (ev):<br><br> -51.5803 -25.9012 -25.0199 -24.8278 -6.9808 -2.3664 -1.7809 -0.6508<br> -0.5381 2.1910 3.3642 3.9564 4.3794 4.6485<br>
<br> k = <a href="tel:0.3638-0.6301" value="+60363806301" target="_blank">0.3638-0.6301</a> 0.1467 ( 1724 PWs) bands (ev):<br><br> -51.5874 -25.8674 -24.9953 -24.8415 -7.0524 -2.3471 -2.1945 -0.5860<br>
-0.5241 2.4228 3.3651 3.9926 4.3841 4.6321<br><br> k =-0.7276-0.0000-0.1467 ( 1724 PWs) bands (ev):<br>
<br> -51.5791 -25.9019 -25.0114 -24.8302 -6.9794 -2.3663 -1.7792 -0.6432<br> -0.5415 2.1911 3.3668 3.9575 4.3783 4.6492<br><br> k = 0.3638 0.6301-0.1467 ( 1724 PWs) bands (ev):<br><br> -51.5797 -25.9487 -25.0350 -24.7811 -6.7072 -2.2653 -1.9645 -0.6078<br>
-0.4870 2.0709 3.5107 3.8919 4.3388 4.3908<br><br> k = 0.3638-1.0502-0.1956 ( 1734 PWs) bands (ev):<br><br> -51.5822 -25.9497 -25.0208 -24.8907 -6.6512 -2.3973 -2.0462 -0.5506<br> -0.4879 2.4444 3.5258 3.9908 4.3634 4.5660<br>
<br> k =-1.0914-0.2100 0.1956 ( 1734 PWs) bands (ev):<br><br> -51.5787 -26.0077 -25.0468 -24.8669 -6.5277 -2.0806 -1.7125 -0.6435<br> -0.5515 2.3168 3.5135 3.8701 4.2592 4.4626<br><br> k = 0.7276-0.8402 0.1956 ( 1734 PWs) bands (ev):<br>
<br> -51.5828 -25.8972 -25.0031 -24.9256 -6.9331 -2.4108 -1.9567 -0.5846<br> -0.5058 2.5006 3.5020 4.0688 4.4390 4.5356<br><br> k =-1.0914 0.2100-0.1956 ( 1734 PWs) bands (ev):<br><br> -51.5829 -25.9247 -25.0255 -24.8869 -6.8834 -2.4274 -1.6197 -0.6373<br>
-0.5447 2.4241 3.5990 4.0476 4.2443 4.5633<br><br> k = 0.7276 0.8402-0.1956 ( 1734 PWs) bands (ev):<br><br> -51.5742 -26.0494 -25.0564 -24.8402 -6.3262 -2.0774 -1.5843 -0.6404<br> -0.5146 2.1519 3.4751 3.8001 4.0169 4.4176<br>
<br> k = 0.3638 1.4703 0.0978 ( 1728 PWs) bands (ev):<br><br> -51.5756 -26.0140 -25.0519 -24.8687 -6.3661 -2.4813 -1.6111 -0.6092<br> -0.4402 2.3735 3.5614 3.9349 4.1793 4.3551<br><br> k = 1.0914 1.0502-0.0978 ( 1728 PWs) bands (ev):<br>
<br> -51.5708 -26.0678 -25.0552 -24.8724 -6.2515 -1.8408 -1.6239 -0.6681<br> -0.5003 2.4106 3.4978 3.8164 3.9777 4.4212<br><br> k =-1.4552 0.4201-0.0978 ( 1728 PWs) bands (ev):<br><br> -51.5789 -25.9152 -25.0235 -24.9270 -6.8609 -2.4438 -1.6908 -0.6245<br>
-0.4737 2.5151 3.7077 4.0176 4.2966 4.6029<br><br> k = 1.0914-1.0502 0.0978 ( 1728 PWs) bands (ev):<br><br> -51.5777 -25.9155 -25.0282 -24.9174 -6.8608 -2.4441 -1.6880 -0.6197<br> -0.4725 2.5152 3.7083 4.0183 4.2955 4.6034<br>
<br> k =-1.4552-0.4201 0.0978 ( 1728 PWs) bands (ev):<br><br> -51.5737 -26.0669 -25.0503 -24.8624 -6.2543 -1.8425 -1.6315 -0.6764<br> -0.4964 2.4103 3.4997 3.8184 3.9791 4.4221<br><br> k = 0.3638 1.0502 0.0489 ( 1735 PWs) bands (ev):<br>
<br> -51.5753 -26.0199 -25.0553 -24.8280 -6.3966 -2.4222 -1.5735 -0.5956<br> -0.4850 2.2100 3.5658 3.8523 4.1406 4.3318<br><br> k = 0.7276 0.8402-0.0489 ( 1735 PWs) bands (ev):<br><br> -51.5736 -26.0500 -25.0596 -24.8371 -6.3265 -2.0741 -1.5866 -0.6364<br>
-0.5116 2.1530 3.4738 3.7984 4.0140 4.4159<br><br> k =-1.0914 0.2100-0.0489 ( 1735 PWs) bands (ev):<br><br> -51.5812 -25.9248 -25.0317 -24.8839 -6.8846 -2.4256 -1.6204 -0.6280<br> -0.5499 2.4214 3.5980 4.0469 4.2452 4.5608<br>
<br> k = 0.7276-0.8402 0.0489 ( 1735 PWs) bands (ev):<br><br> -51.5856 -25.8974 -25.0035 -24.9215 -6.9312 -2.4176 -1.9613 -0.5934<br> -0.5081 2.5028 3.5019 4.0685 4.4399 4.5360<br><br> k =-1.0914-0.2100 0.0489 ( 1735 PWs) bands (ev):<br>
<br> -51.5784 -26.0072 -25.0504 -24.8616 -6.5303 -2.0802 -1.7150 -0.6409<br> -0.5550 2.3168 3.5131 3.8698 4.2572 4.4604<br><br> k = 0.3638 0.6301 0.0000 ( 1724 PWs) bands (ev):<br><br> -51.5779 -25.9484 -25.0253 -24.7802 -6.7078 -2.2626 -1.9639 -0.6042<br>
-0.4822 2.0696 3.5119 3.8925 4.3384 4.3882<br><br> k =-0.7276 0.0000-0.0000 ( 1724 PWs) bands (ev):<br><br> -51.5802 -25.8998 -25.0076 -24.8267 -6.9836 -2.3639 -1.7842 -0.6478<br> -0.5393 2.1897 3.3648 3.9579 4.3796 4.6501<br>
<br> k = 0.7276-0.4201-0.1956 ( 1732 PWs) bands (ev):<br><br> -51.5853 -25.8677 -25.0009 -24.8748 -7.1343 -2.4825 -1.8168 -0.6035<br> -0.5694 2.4025 3.3663 4.1558 4.3032 4.6127<br><br> k = 0.0000-0.8402 0.1956 ( 1732 PWs) bands (ev):<br>
<br> -51.5812 -25.9408 -25.0292 -24.8261 -6.7269 -2.4553 -1.9912 -0.5400<br> -0.5066 2.2863 3.5318 3.9696 4.3408 4.4117<br><br> k = 0.7276-0.8402-0.2445 ( 1736 PWs) bands (ev):<br><br> -51.5843 -25.8984 -25.0108 -24.9265 -6.9307 -2.4132 -1.9602 -0.5997<br>
-0.5028 2.5013 3.4981 4.0681 4.4384 4.5343<br><br> k =-1.0914 0.2100 0.2445 ( 1736 PWs) bands (ev):<br><br> -51.5824 -25.9260 -25.0297 -24.8896 -6.8827 -2.4266 -1.6228 -0.6302<br> -0.5572 2.4217 3.5975 4.0459 4.2444 4.5587<br>
<br> k = <a href="tel:0.3638-1.0502" value="+60363810502" target="_blank">0.3638-1.0502</a> 0.2445 ( 1736 PWs) bands (ev):<br><br> -51.5816 -25.9523 -25.0319 -24.8831 -6.6490 -2.3972 -2.0475 -0.5628<br>
-0.4851 2.4448 3.5222 3.9879 4.3581 4.5661<br><br> k =-1.0914-0.2100-0.2445 ( 1736 PWs) bands (ev):<br>
<br> -51.5798 -26.0077 -25.0502 -24.8598 -6.5332 -2.0873 -1.7109 -0.6395<br> -0.5550 2.3161 3.5147 3.8695 4.2576 4.4609<br><br> k = 0.3638 1.0502-0.2445 ( 1736 PWs) bands (ev):<br><br> -51.5773 -26.0201 -25.0527 -24.8307 -6.3988 -2.4243 -1.5760 -0.5948<br>
-0.4937 2.2095 3.5657 3.8524 4.1411 4.3325<br><br> k = 0.7276 1.6803 0.0489 ( 1725 PWs) bands (ev):<br><br> -51.5764 -25.9702 -25.0326 -24.9172 -6.5459 -2.1208 -2.0665 -0.5995<br> -0.4406 2.4939 3.6128 3.9192 4.2544 4.5289<br>
<br> k = 1.0914 1.4703-0.0489 ( 1725 PWs) bands (ev):<br><br> -51.5716 -25.9957 -25.0380 -24.9079 -6.5000 -2.1039 -1.7746 -0.6227<br> -0.4722 2.4767 3.6875 3.9078 4.2017 4.5174<br><br> k =-1.8190 0.2100-0.0489 ( 1725 PWs) bands (ev):<br>
<br> -51.5746 -25.9701 -25.0361 -24.9193 -6.5473 -2.1187 -2.0650 -0.5958<br> -0.4375 2.4927 3.6169 3.9181 4.2526 4.5290<br><br> k = 1.0914-1.4703 0.0489 ( 1725 PWs) bands (ev):<br><br> -51.5712 -25.9955 -25.0467 -24.9025 -6.5002 -2.1053 -1.7740 -0.6269<br>
-0.4683 2.4759 3.6875 3.9073 4.2013 4.5173<br><br> k =-1.8190-0.2100 0.0489 ( 1725 PWs) bands (ev):<br><br> -51.5705 -26.0384 -25.0479 -24.8703 -6.2953 -2.1293 -1.6348 -0.6262<br> -0.4584 2.3724 3.6701 3.7616 4.0716 4.3649<br>
<br> k = 0.7276 1.2602 0.0000 ( 1726 PWs) bands (ev):<br><br> -51.5708 -26.0392 -25.0521 -24.8692 -6.2923 -2.1297 -1.6363 -0.6271<br> -0.4643 2.3723 3.6683 3.7603 4.0679 4.3641<br><br> k =-1.4552-0.0000-0.0000 ( 1726 PWs) bands (ev):<br>
<br> -51.5746 -25.9952 -25.0392 -24.8994 -6.5004 -2.1123 -1.7775 -0.6250<br> -0.4845 2.4765 3.6854 3.9068 4.2024 4.5168<br><br> k = 1.0914-0.6301-0.2934 ( 1740 PWs) bands (ev):<br><br> -51.5843 -25.8896 -25.0163 -24.9175 -7.0458 -2.5422 -1.6173 -0.6424<br>
-0.5085 2.4976 3.6771 4.0963 4.2857 4.5581<br><br> k = 0.0000-1.2602 0.2934 ( 1740 PWs) bands (ev):<br><br> -51.5786 -26.0110 -25.0444 -24.8570 -6.4233 -2.6111 -1.5807 -0.5886<br> -0.4670 2.3272 3.5250 4.0170 4.2097 4.3534<br>
<br> k = 1.0914 1.8904 0.0000 ( 1736 PWs) bands (ev):<br><br> -51.5817 -25.9210 -25.0260 -24.9333 -6.8629 -2.4484 -1.6948 -0.6392<br> -0.4806 2.5119 3.7061 4.0169 4.2916 4.6000<br><br> k =-2.1828 0.0000-0.0000 ( 1736 PWs) bands (ev):<br>
<br> -51.5790 -26.0199 -25.0467 -24.8688 -6.3712 -2.4860 -1.6187 -0.6090<br> -0.4531 2.3693 3.5608 3.9319 4.1750 4.3565<br><br>! total energy = 307.99536847 Ry<br> Harris-Foulkes estimate = 307.99536847 Ry<br>
estimated scf accuracy < 3.7E-09 Ry<br><br> The total energy is the sum of the following terms:<br><br> one-electron contribution = -373.71256696 Ry<br> hartree contribution = 195.30418819 Ry<br>
xc contribution = -26.64451511 Ry<br> ewald contribution = 513.04826235 Ry<br><br> convergence has been achieved in 30 iterations<br><br> Forces acting on atoms (Ry/au):<br><br>
atom 1 type 1 force = 65.43446471 65.42533969 65.42845937<br>
atom 2 type 1 force = -39.98837920 -39.97896189 -39.94906074<br> atom 3 type 2 force = 148.86971851 148.86160168 148.92941675<br> atom 4 type 2 force = -69.52414233 -69.51568720 -69.58409401<br>
atom 5 type 3 force = -104.79166169 -104.79229228 -104.82472138<br><br> Total force = 362.763292 Total SCF correction = 0.000163<br><br><br> entering subroutine stress ...<br><br> total stress (Ry/bohr**3) (kbar) P=24248.94<br>
0.16474447 0.16704983 0.16696437 24234.74 24573.87 24561.30<br> 0.16704983 0.16464995 0.16695682 24573.87 24220.84 24560.19<br> 0.16696437 0.16695682 0.16512844 24561.30 24560.19 24291.23<br>
<br><br> Writing output data file Bi2Te2SRH_exc1.save<br><br> init_run : 31.46s CPU 31.66s WALL ( 1 calls)<br> electrons : 966.22s CPU 973.94s WALL ( 1 calls)<br> forces : 1.27s CPU 1.28s WALL ( 1 calls)<br>
stress : 2.90s CPU 3.01s WALL ( 1 calls)<br><br> Called by init_run:<br> wfcinit : 30.47s CPU 30.64s WALL ( 1 calls)<br> potinit : 0.36s CPU 0.37s WALL ( 1 calls)<br>
<br> Called by electrons:<br> c_bands : 825.93s CPU 832.30s WALL ( 30 calls)<br> sum_band : 133.86s CPU 134.56s WALL ( 30 calls)<br> v_of_rho : 5.86s CPU 6.15s WALL ( 31 calls)<br>
mix_rho : 0.34s CPU 0.34s WALL ( 30 calls)<br><br> Called by c_bands:<br> init_us_2 : 5.90s CPU 6.48s WALL ( 4032 calls)<br> cegterg : 811.64s CPU 816.39s WALL ( 1920 calls)<br>
<br> Called by *egterg:<br> h_psi : 799.79s CPU 803.81s WALL ( 10590 calls)<br> g_psi : 1.70s CPU 1.74s WALL ( 8606 calls)<br> cdiaghg : 6.48s CPU 6.70s WALL ( 10526 calls)<br>
<br> Called by h_psi:<br> add_vuspsi : 17.46s CPU 17.33s WALL ( 10590 calls)<br><br> General routines<br> calbec : 20.34s CPU 20.37s WALL ( 10718 calls)<br> fft : 2.31s CPU 2.39s WALL ( 348 calls)<br>
fftw : 807.28s CPU 812.56s WALL ( 184596 calls)<br> davcio : 0.52s CPU 1.30s WALL ( 5952 calls)<br><br><br> PWSCF : 16m42.21s CPU 16m50.46s WALL<br><br><br> This run was terminated on: 12: 1:18 12Jan2014 <br>
<br>=------------------------------------------------------------------------------=<br> JOB DONE.<br></div><div>Thanks ALLASSAN SHUAIBU<br></div><div>PhD Theoretical Physics<br></div><div>UPM Malaysia<br></div></div>
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Mohnish Pandey,<br>PhD Student,<br>Center for Atomic-scale Materials Design,<br>Department of Physics,<br>Technical University of Denmark<br><div>-----------------------------------------------------------------</div></div>
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