<div dir="ltr"><div class="gmail_default" style="font-family:arial,helvetica,sans-serif"><br></div><div class="gmail_quote"><div dir="ltr"><div style="font-family:arial,helvetica,sans-serif">Hello All,</div><div style="font-family:arial,helvetica,sans-serif">
<br></div><div style="font-family:arial,helvetica,sans-serif">
I am able to do band structure calculations for bulk beta-Ga2O3 system and it agrees well with the published results. Thanks for your help. Now I am trying to use same method for 1-D Ga2O3 (nanowire) with supercell along (010) direction with 54 atoms. I am getting following error. I have checked my crystal structure with Xcrysden, I have attached (PNG format), looks okay to me. Is it related to computer memory issue?</div>
<div style="font-family:arial,helvetica,sans-serif"><br></div><div style="font-family:arial,helvetica,sans-serif">My input file,</div><div style="font-family:arial,helvetica,sans-serif">
<br></div><div style="font-family:arial,helvetica,sans-serif"><br></div><div style="font-family:arial,helvetica,sans-serif">&CONTROL<br> calculation = 'scf' ,<br>
restart_mode = 'from_scratch' ,<br> outdir = '/host/Qexpress/espresso-5.0.2/bin/ga203_nband/' ,<br>
pseudo_dir = '/host/Qexpress/espresso-5.0.2/pseudo/' ,<br> prefix = 'newband' ,<br> verbosity = 'high' ,<br> /<br> &SYSTEM<br> ibrav = -12,<br>
A = 12.208 ,<br> B = 3.031 ,<br> C = 5.751 ,<br> cosAB = 0 ,<br> cosAC = -0.23 ,<br> cosBC = 0 ,<br>
nat = 54,<br> ntyp = 2,<br> ecutwfc = 70 ,<br> ecutrho = 800 ,<br> nosym = .true. ,<br> nbnd = 100,<br>
tot_charge = 0.000000,<br> occupations = 'smearing' ,<br> degauss = 0.01 ,<br> smearing = 'gaussian' ,<br> exxdiv_treatment = 'gygi-baldereschi' ,<br>
/<br> &ELECTRONS<br> electron_maxstep = 100,<br> conv_thr = 5.D-14 ,<br> startingpot = 'file' ,<br> startingwfc = 'atomic' ,<br> mixing_mode = 'local-TF' ,<br>
mixing_beta = 0.7 ,<br> mixing_ndim = 10,<br> diagonalization = 'david' ,<br> tqr = .false. ,<br> /<br>ATOMIC_SPECIES<br> Ga 69.72300 Ga.pbe-n-van.UPF <br>
O 15.99400 O.pbe-van_ak.UPF <br>ATOMIC_POSITIONS crystal <br> Ga 0.033560000 -3.031000000 4.443290000 1 1 1 <br> Ga 0.033560000 0.000000000 4.443290000 1 0 1 <br> Ga 0.033560000 3.031000000 4.443290000 1 1 1 <br>
Ga <a href="tel:6.137560000" value="+16137560000" target="_blank">6.137560000</a> -1.<a href="tel:515500000%C2%A0%C2%A0%C2%A0%204" value="+15155000004" target="_blank">515500000 4</a>.443290000 1 1 1 <br>
Ga <a href="tel:6.137560000" value="+16137560000" target="_blank">6.137560000</a> 1.<a href="tel:515500000%C2%A0%C2%A0%C2%A0%204" value="+15155000004" target="_blank">515500000 4</a>.443290000 1 1 1 <br>
Ga 10.<a href="tel:819210000%C2%A0%C2%A0%20-3" value="+18192100003" target="_blank">819210000 -3</a>.031000000 1.145750000 1 1 1 <br>
Ga 10.<a href="tel:819210000%C2%A0%C2%A0%C2%A0%200" value="+18192100000" target="_blank">819210000 0</a>.000000000 1.145750000 1 0 1 <br>
Ga 10.<a href="tel:819210000%C2%A0%C2%A0%C2%A0%203" value="+18192100003" target="_blank">819210000 3</a>.031000000 1.145750000 1 1 1 <br> Ga 4.<a href="tel:715210000%C2%A0%C2%A0%20-1" value="+17152100001" target="_blank">715210000 -1</a>.<a href="tel:515500000%C2%A0%C2%A0%C2%A0%201" value="+15155000001" target="_blank">515500000 1</a>.145750000 1 1 1 <br>
Ga 4.<a href="tel:715210000%C2%A0%C2%A0%C2%A0%201" value="+17152100001" target="_blank">715210000 1</a>.<a href="tel:515500000%C2%A0%C2%A0%C2%A0%201" value="+15155000001" target="_blank">515500000 1</a>.145750000 1 1 1 <br>
Ga <a href="tel:3.234640000" value="+13234640000" target="_blank">3.234640000</a> -3.031000000 3.828490000 1 1 1 <br>
Ga 3.<a href="tel:234640000%C2%A0%C2%A0%C2%A0%200" value="+12346400000" target="_blank">234640000 0</a>.000000000 3.828490000 1 1 1 <br> Ga 3.<a href="tel:234640000%C2%A0%C2%A0%C2%A0%203" value="+12346400003" target="_blank">234640000 3</a>.031000000 3.828490000 1 1 1 <br>
Ga 9.338640000 -1.<a href="tel:515500000%C2%A0%C2%A0%C2%A0%203" value="+15155000003" target="_blank">515500000 3</a>.828490000 1 1 1 <br> Ga 9.338640000 1.<a href="tel:515500000%C2%A0%C2%A0%C2%A0%203" value="+15155000003" target="_blank">515500000 3</a>.828490000 1 1 1 <br>
Ga 7.618130000 -3.031000000 1.760550000 1 1 1 <br> Ga 7.618130000 0.000000000 1.760550000 1 1 1 <br> Ga 7.618130000 3.031000000 1.760550000 1 1 1 <br> Ga 1.514130000 -1.<a href="tel:515500000%C2%A0%C2%A0%C2%A0%201" value="+15155000001" target="_blank">515500000 1</a>.760550000 1 1 1 <br>
Ga 1.514130000 1.<a href="tel:515500000%C2%A0%C2%A0%C2%A0%201" value="+15155000001" target="_blank">515500000 1</a>.760550000 1 1 1 <br> O 1.879000000 -3.031000000 0.609210000 1 1 1 <br>
O 1.879000000 0.000000000 0.609210000 1 0 1 <br> O 1.879000000 3.031000000 0.609210000 1 1 1 <br>
O 7.983000000 -1.<a href="tel:515500000%C2%A0%C2%A0%C2%A0%200" value="+15155000000" target="_blank">515500000 0</a>.609210000 1 1 1 <br> O 7.983000000 1.<a href="tel:515500000%C2%A0%C2%A0%C2%A0%200" value="+15155000000" target="_blank">515500000 0</a>.609210000 1 1 1 <br>
O 8.<a href="tel:973770000%C2%A0%C2%A0%20-3" value="+19737700003" target="_blank">973770000 -3</a>.031000000 4.979830000 1 1 1 <br> O 8.<a href="tel:973770000%C2%A0%C2%A0%C2%A0%200" value="+19737700000" target="_blank">973770000 0</a>.000000000 4.979830000 1 1 1 <br>
O 8.<a href="tel:973770000%C2%A0%C2%A0%C2%A0%203" value="+19737700003" target="_blank">973770000 3</a>.031000000 4.979830000 1 1 1 <br> O 2.869770000 -1.<a href="tel:515500000%C2%A0%C2%A0%C2%A0%204" value="+15155000004" target="_blank">515500000 4</a>.979830000 1 1 1 <br>
O 2.869770000 1.515500000 4.979830000 1 1 1 <br> O 5.711950000 -3.031000000 1.414030000 1 1 1 <br>
O 5.711950000 0.000000000 1.414030000 1 0 1 <br> O 5.711950000 3.031000000 1.414030000 1 1 1 <br> O -0.392050000 -1.515500000 1.414030000 1 1 1 <br> O 11.815950000 -1.515500000 1.414030000 1 1 1 <br>
O -0.392050000 1.515500000 1.414030000 1 1 1 <br> O 11.815950000 1.515500000 1.414030000 1 1 1 <br> O 5.140820000 -3.031000000 4.175010000 1 1 1 <br> O 5.140820000 0.000000000 4.175010000 1 0 1 <br>
O 5.140820000 3.031000000 4.175010000 1 1 1 <br> O -0.963180000 -1.515500000 4.175010000 1 1 1 <br> O 11.244820000 -1.515500000 4.175010000 1 1 1 <br> O -0.963180000 1.515500000 4.175010000 1 1 1 <br>
O 11.244820000 1.515500000 4.175010000 1 1 1 <br> O 9.501390000 -3.031000000 2.453590000 1 1 1 <br> O 9.501390000 0.000000000 2.453590000 1 0 1 <br> O 9.501390000 3.031000000 2.453590000 1 1 1 <br>
O 3.397390000 -1.515500000 2.453590000 1 1 1 <br> O 3.397390000 1.515500000 2.453590000 1 1 1 <br> O 1.351380000 -3.031000000 3.135450000 1 1 1 <br> O 1.351380000 0.000000000 3.135450000 1 0 1 <br>
O 1.351380000 3.031000000 3.135450000 1 1 1 <br> O 7.455380000 -1.515500000 3.135450000 1 1 1 <br> O 7.455380000 1.515500000 3.135450000 1 1 1 <br>K_POINTS gamma <br>
<br></div><div style="font-family:arial,helvetica,sans-serif">My Output file<br><br><br> Program PWSCF v.5.0.2 (svn rev. 9392) starts on 10Jan2014 at 13:57:14 <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 21 395502 (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> gamma-point specific algorithms are used<br><br> G-vector sticks info<br> --------------------<br> sticks: dense smooth PW G-vecs: dense smooth PW<br> Sum 8397 2957 739 533965 110565 13829<br>
Tot 4199 1479 370<br><br><br><br> bravais-lattice index = -12<br> lattice parameter (alat) = 23.0698 a.u.<br> unit-cell volume = 1397.5532 (a.u.)^3<br> number of atoms/cell = 54<br>
number of atomic types = 2<br> number of electrons = 464.00<br> number of Kohn-Sham states= 300<br> kinetic-energy cutoff = 70.0000 Ry<br> charge density cutoff = 800.0000 Ry<br>
convergence threshold = 5.0E-14<br> mixing beta = 0.7000<br> number of iterations used = 10 local-TF mixing<br> Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0)<br>
EXX-fraction = 0.00<br><br> celldm(1)= 23.069777 celldm(2)= 0.248280 celldm(3)= 0.471085<br> celldm(4)= 0.000000 celldm(5)= -0.230000 celldm(6)= 0.000000<br><br> crystal axes: (cart. coord. in units of alat)<br>
a(1) = ( 1.000000 0.000000 0.000000 ) <br> a(2) = ( 0.000000 0.248280 0.000000 ) <br> a(3) = ( -0.108349 0.000000 0.458455 ) <br><br> reciprocal axes: (cart. coord. in units 2 pi/alat)<br>
b(1) = ( 1.000000 -0.000000 0.236336 ) <br> b(2) = ( 0.000000 4.027714 -0.000000 ) <br> b(3) = ( 0.000000 0.000000 2.181239 ) <br><br><br> PseudoPot. # 1 for Ga read from file:<br>
/host/Qexpress/espresso-5.0.2/pseudo/Ga.pbe-n-van.UPF<br> MD5 check sum: c4a2f5e459d74fd8114b062e68c1095a<br> Pseudo is Ultrasoft + core correction, Zval = 13.0<br> Generated by new atomic code, or converted to UPF format<br>
Using radial grid of 871 points, 6 beta functions with: <br> l(1) = 0<br> l(2) = 0<br> l(3) = 1<br> l(4) = 1<br> l(5) = 2<br> l(6) = 2<br>
Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000<br> 1.000 1.000<br><br> PseudoPot. # 2 for O read from file:<br> /host/Qexpress/espresso-5.0.2/pseudo/O.pbe-van_ak.UPF<br>
MD5 check sum: 78c19812648e8988a0fe644b0f25305e<br> Pseudo is Ultrasoft, Zval = 6.0<br> Generated by new atomic code, or converted to UPF format<br> Using radial grid of 737 points, 4 beta functions with: <br>
l(1) = 0<br> l(2) = 0<br> l(3) = 1<br> l(4) = 1<br> Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800<br><br><br> atomic species valence mass pseudopotential<br>
Ga 13.00 69.72300 Ga( 1.00)<br> O 6.00 15.99400 O ( 1.00)<br><br> No symmetry found<br><br><br> s frac. trans.<br>
<br> isym = 1 identity <br><br> cryst. s( 1) = ( 1 0 0 )<br> ( 0 1 0 )<br> ( 0 0 1 )<br>
<br> cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )<br> ( 0.0000000 1.0000000 0.0000000 )<br> ( 0.0000000 0.0000000 1.0000000 )<br><br><br> point group C_1 (1) <br> there are 1 classes<br>
the character table:<br><br> E <br>A 1.00<br><br> the symmetry operations in each class:<br> E 1<br><br> Cartesian axes<br><br> site n. atom positions (alat units)<br>
1 Ga tau( 1) = ( -0.4478680 -0.7525361 2.0370488 )<br> 2 Ga tau( 2) = ( -0.4478680 0.0000000 2.0370488 )<br> 3 Ga tau( 3) = ( -0.4478680 0.7525361 2.0370488 )<br>
4 Ga tau( 4) = ( 5.6561320 -0.3762681 2.0370488 )<br> 5 Ga tau( 5) = ( 5.6561320 0.3762681 2.0370488 )<br> 6 Ga tau( 6) = ( 10.6950686 -0.7525361 0.5252749 )<br>
7 Ga tau( 7) = ( 10.6950686 0.0000000 0.5252749 )<br> 8 Ga tau( 8) = ( 10.6950686 0.7525361 0.5252749 )<br> 9 Ga tau( 9) = ( 4.5910686 -0.3762681 0.5252749 )<br>
10 Ga tau( 10) = ( 4.5910686 0.3762681 0.5252749 )<br> 11 Ga tau( 11) = ( 2.8198252 -0.7525361 1.7551906 )<br> 12 Ga tau( 12) = ( 2.8198252 0.0000000 1.7551906 )<br>
13 Ga tau( 13) = ( 2.8198252 0.7525361 1.7551906 )<br> 14 Ga tau( 14) = ( 8.9238252 -0.3762681 1.7551906 )<br> 15 Ga tau( 15) = ( 8.9238252 0.3762681 1.7551906 )<br>
16 Ga tau( 16) = ( 7.4273754 -0.7525361 0.8071330 )<br> 17 Ga tau( 17) = ( 7.4273754 0.0000000 0.8071330 )<br> 18 Ga tau( 18) = ( 7.4273754 0.7525361 0.8071330 )<br>
19 Ga tau( 19) = ( 1.3233754 -0.3762681 0.8071330 )<br> 20 Ga tau( 20) = ( 1.3233754 0.3762681 0.8071330 )<br> 21 O tau( 21) = ( 1.8129924 -0.7525361 0.2792954 )<br>
22 O tau( 22) = ( 1.8129924 0.0000000 0.2792954 )<br> 23 O tau( 23) = ( 1.8129924 0.7525361 0.2792954 )<br> 24 O tau( 24) = ( 7.9169924 -0.3762681 0.2792954 )<br>
25 O tau( 25) = ( 7.9169924 0.3762681 0.2792954 )<br> 26 O tau( 26) = ( 8.4342082 -0.7525361 2.2830282 )<br> 27 O tau( 27) = ( 8.4342082 0.0000000 2.2830282 )<br>
28 O tau( 28) = ( 8.4342082 0.7525361 2.2830282 )<br> 29 O tau( 29) = ( 2.3302082 -0.3762681 2.2830282 )<br> 30 O tau( 30) = ( 2.3302082 0.3762681 2.2830282 )<br>
31 O tau( 31) = ( 5.5587406 -0.7525361 0.6482692 )<br> 32 O tau( 32) = ( 5.5587406 0.0000000 0.6482692 )<br> 33 O tau( 33) = ( 5.5587406 0.7525361 0.6482692 )<br>
34 O tau( 34) = ( -0.5452594 -0.3762681 0.6482692 )<br> 35 O tau( 35) = ( 11.6627406 -0.3762681 0.6482692 )<br> 36 O tau( 36) = ( -0.5452594 0.3762681 0.6482692 )<br>
37 O tau( 37) = ( 11.6627406 0.3762681 0.6482692 )<br> 38 O tau( 38) = ( 4.6884600 -0.7525361 1.9140544 )<br> 39 O tau( 39) = ( 4.6884600 0.0000000 1.9140544 )<br>
40 O tau( 40) = ( 4.6884600 0.7525361 1.9140544 )<br> 41 O tau( 41) = ( -1.4155400 -0.3762681 1.9140544 )<br> 42 O tau( 42) = ( 10.7924600 -0.3762681 1.9140544 )<br>
43 O tau( 43) = ( -1.4155400 0.3762681 1.9140544 )<br> 44 O tau( 44) = ( 10.7924600 0.3762681 1.9140544 )<br> 45 O tau( 45) = ( 9.2355449 -0.7525361 1.1248607 )<br>
46 O tau( 46) = ( 9.2355449 0.0000000 1.1248607 )<br> 47 O tau( 47) = ( 9.2355449 0.7525361 1.1248607 )<br> 48 O tau( 48) = ( 3.1315449 -0.3762681 1.1248607 )<br>
49 O tau( 49) = ( 3.1315449 0.3762681 1.1248607 )<br> 50 O tau( 50) = ( 1.0116557 -0.7525361 1.4374629 )<br> 51 O tau( 51) = ( 1.0116557 0.0000000 1.4374629 )<br>
52 O tau( 52) = ( 1.0116557 0.7525361 1.4374629 )<br> 53 O tau( 53) = ( 7.1156557 -0.3762681 1.4374629 )<br> 54 O tau( 54) = ( 7.1156557 0.3762681 1.4374629 )<br>
<br> Crystallographic axes<br><br> site n. atom positions (cryst. coord.)<br> 1 Ga tau( 1) = ( 0.0335600 -3.0310000 4.4432900 )<br> 2 Ga tau( 2) = ( 0.0335600 0.0000000 4.4432900 )<br>
3 Ga tau( 3) = ( 0.0335600 3.0310000 4.4432900 )<br> 4 Ga tau( 4) = ( 6.1375600 -1.5155000 4.4432900 )<br> 5 Ga tau( 5) = ( 6.1375600 1.5155000 4.4432900 )<br>
6 Ga tau( 6) = ( 10.8192100 -3.0310000 1.1457500 )<br> 7 Ga tau( 7) = ( 10.8192100 0.0000000 1.1457500 )<br> 8 Ga tau( 8) = ( 10.8192100 3.0310000 1.1457500 )<br>
9 Ga tau( 9) = ( 4.7152100 -1.5155000 1.1457500 )<br> 10 Ga tau( 10) = ( 4.7152100 1.5155000 1.1457500 )<br> 11 Ga tau( 11) = ( 3.2346400 -3.0310000 3.8284900 )<br>
12 Ga tau( 12) = ( 3.2346400 0.0000000 3.8284900 )<br> 13 Ga tau( 13) = ( 3.2346400 3.0310000 3.8284900 )<br> 14 Ga tau( 14) = ( 9.3386400 -1.5155000 3.8284900 )<br>
15 Ga tau( 15) = ( 9.3386400 1.5155000 3.8284900 )<br> 16 Ga tau( 16) = ( 7.6181300 -3.0310000 1.7605500 )<br> 17 Ga tau( 17) = ( 7.6181300 0.0000000 1.7605500 )<br>
18 Ga tau( 18) = ( 7.6181300 3.0310000 1.7605500 )<br> 19 Ga tau( 19) = ( 1.5141300 -1.5155000 1.7605500 )<br> 20 Ga tau( 20) = ( 1.5141300 1.5155000 1.7605500 )<br>
21 O tau( 21) = ( 1.8790000 -3.0310000 0.6092100 )<br> 22 O tau( 22) = ( 1.8790000 0.0000000 0.6092100 )<br> 23 O tau( 23) = ( 1.8790000 3.0310000 0.6092100 )<br>
24 O tau( 24) = ( 7.9830000 -1.5155000 0.6092100 )<br> 25 O tau( 25) = ( 7.9830000 1.5155000 0.6092100 )<br> 26 O tau( 26) = ( 8.9737700 -3.0310000 4.9798300 )<br>
27 O tau( 27) = ( 8.9737700 0.0000000 4.9798300 )<br> 28 O tau( 28) = ( 8.9737700 3.0310000 4.9798300 )<br> 29 O tau( 29) = ( 2.8697700 -1.5155000 4.9798300 )<br>
30 O tau( 30) = ( 2.8697700 1.5155000 4.9798300 )<br> 31 O tau( 31) = ( 5.7119500 -3.0310000 1.4140300 )<br> 32 O tau( 32) = ( 5.7119500 0.0000000 1.4140300 )<br>
33 O tau( 33) = ( 5.7119500 3.0310000 1.4140300 )<br> 34 O tau( 34) = ( -0.3920500 -1.5155000 1.4140300 )<br> 35 O tau( 35) = ( 11.8159500 -1.5155000 1.4140300 )<br>
36 O tau( 36) = ( -0.3920500 1.5155000 1.4140300 )<br> 37 O tau( 37) = ( 11.8159500 1.5155000 1.4140300 )<br> 38 O tau( 38) = ( 5.1408200 -3.0310000 4.1750100 )<br>
39 O tau( 39) = ( 5.1408200 0.0000000 4.1750100 )<br> 40 O tau( 40) = ( 5.1408200 3.0310000 4.1750100 )<br> 41 O tau( 41) = ( -0.9631800 -1.5155000 4.1750100 )<br>
42 O tau( 42) = ( 11.2448200 -1.5155000 4.1750100 )<br> 43 O tau( 43) = ( -0.9631800 1.5155000 4.1750100 )<br> 44 O tau( 44) = ( 11.2448200 1.5155000 4.1750100 )<br>
45 O tau( 45) = ( 9.5013900 -3.0310000 2.4535900 )<br> 46 O tau( 46) = ( 9.5013900 0.0000000 2.4535900 )<br> 47 O tau( 47) = ( 9.5013900 3.0310000 2.4535900 )<br>
48 O tau( 48) = ( 3.3973900 -1.5155000 2.4535900 )<br> 49 O tau( 49) = ( 3.3973900 1.5155000 2.4535900 )<br> 50 O tau( 50) = ( 1.3513800 -3.0310000 3.1354500 )<br>
51 O tau( 51) = ( 1.3513800 0.0000000 3.1354500 )<br> 52 O tau( 52) = ( 1.3513800 3.0310000 3.1354500 )<br> 53 O tau( 53) = ( 7.4553800 -1.5155000 3.1354500 )<br>
54 O tau( 54) = ( 7.4553800 1.5155000 3.1354500 )<br><br> number of k points= 1 gaussian smearing, width (Ry)= 0.0100<br> cart. coord. in units 2pi/alat<br> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000<br>
<br> cryst. coord.<br> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000<br><br> Dense grid: 266983 G-vectors FFT dimensions: ( 216, 54, 100)<br><br> Smooth grid: 55283 G-vectors FFT dimensions: ( 125, 32, 60)<br>
<br> Largest allocated arrays est. size (Mb) dimensions<br> Kohn-Sham Wavefunctions 31.65 Mb ( 6915, 300)<br> NL pseudopotentials 66.69 Mb ( 6915, 632)<br> Each V/rho on FFT grid 17.80 Mb (1166400)<br>
Each G-vector array 2.04 Mb ( 266983)<br> G-vector shells 1.05 Mb ( 137386)<br> Largest temporary arrays est. size (Mb) dimensions<br> Auxiliary wavefunctions 63.31 Mb ( 6915, 1200)<br>
Each subspace H/S matrix 10.99 Mb (1200,1200)<br> Each <psi_i|beta_j> matrix 1.45 Mb ( 632, 300)<br> Arrays for rho mixing 177.98 Mb (1166400, 10)<br><br> The initial density is read from file :<br>
/host/Qexpress/espresso-5.0.2/bin/ga203_nband/newband.save/charge-density.dat<br><br><br> starting charge 176.00000, renormalised to 464.00000<br> Starting wfc are 316 atomic wfcs<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine rdiaghg (335):<br> S matrix not positive definite<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br><br><br></div></div>
<br></div><br></div>