<div dir="ltr">Dear altruist,<div>I used kpoints.x to generate the uniform k-point grids this time I didn't get "Note: The following floating-point exceptions are signalling: IEEE_DIVIDE_BY_ZERO" message for scf and nscf calculation but got it for epsilon.x calculation and the real and imaginary parts of the dielectric constant remained same as before which was incorrect.</div><div>My epsilon.x file-</div><div>&inputpp<br> outdir='./tmp/'<br> prefix = 'si_b'<br> calculation = 'eps'<br>/<br>&energy_grid<br> smeartype = 'gauss'<br> intersmear = 0.136d0<br> intrasmear = 0.01d0<br> wmax = 30.0d0<br> wmin = 0.0d0<br> nw = 600<br> shift = 0.0d0<br>/<br></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Apr 15, 2020 at 2:13 PM Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com">p.giannozzi@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div dir="ltr">Both scf and nscf calculations should use uniform k-point grids</div><div><br></div><div>Paolo<br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Apr 10, 2020 at 7:32 PM Fariba Islam <<a href="mailto:ezqhaz@gmail.com" target="_blank">ezqhaz@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>Dear altruists,</div><div><br></div><div>I did epsilon.x calculation for Si and did not obtain the desired dielectric constant. What did I do wrong?</div>My scf and nscf files were as follows-<div>scf-</div><div><br><div>&control<br> calculation = 'scf'<br> restart_mode='from_scratch'<br> prefix = 'si_b'<br> outdir='./tmp/'<br> pseudo_dir='../pseudo/'<br>/<br>&system<br> ibrav=2, celldm(1) =10.410909236, <br> nat=2, ntyp=1,<br> ecutwfc=40<br> ecutrho=320<br> nbnd=8<br> ! occupations='smearing', smearing='gaussian',degauss=0.005<br>/<br>&electrons<br> conv_thr=1e-8<br>/<br>ATOMIC_SPECIES<br> Si 28.0855 Si_ONCV_PBE_FR-1.1.upf<br><br>ATOMIC_POSITIONS (alat)<br> Si 0.00 0.00 0.00<br> Si 0.25 0.25 0.25<br>K_POINTS {crystal}<br> 5<br> 0.0000 0.5000 0.0000 1 !L<br> 0.0000 0.0000 0.0000 1 !Gamma<br> -0.500 0.0000 -0.500 1 !X<br> -0.375 0.2500 -0.375 1 !U<br> 0.0000 0.0000 0.0000 1 !Gamma<br></div><div><br></div><div><br></div><div><br></div><div>nscf-&control</div> calculation = 'nscf'<br> restart_mode='from_scratch'<br> prefix = 'si_b'<br> outdir='./tmp/'<br> pseudo_dir='../pseudo/'<br>/<br>&system<br> ibrav=2, celldm(1) =10.410909236, <br> nat=2, ntyp=1,<br> ecutwfc=40<br> ecutrho=320<br> occupations='smearing' , smearing='gaussian',degauss=0.005<br> nbnd=8<br> nosym = .TRUE.<br>/<br>&electrons<br> conv_thr=1e-8<br>/<br>ATOMIC_SPECIES<br> Si 28.0855 Si_ONCV_PBE_FR-1.1.upf<br><br>ATOMIC_POSITIONS (alat)<br> Si 0.00 0.00 0.00<br> Si 0.25 0.25 0.25<br>K_POINTS {crystal}<br> 5<br> 0.0000 0.5000 0.0000 1 !L<br> 0.0000 0.0000 0.0000 1 !Gamma<br> -0.500 0.0000 -0.500 1 !X<br> -0.375 0.2500 -0.375 1 !U<br> 0.0000 0.0000 0.0000 1 !Gamma</div><div><br></div><div><br></div><div><br></div><div>For the real part of dielectric constant, I have got this following data-</div><div><br></div><div># energy grid [eV] epsr_x epsr_y epsr_z<br>#<br> 0.001000000 90.300340984 105.584120531 105.584127842<br> 0.051081803 90.336268893 105.623533493 105.623540805<br> 0.101163606 90.441464912 105.738926008 105.738933324<br> 0.151245409 90.616435960 105.930831526 105.930838850<br> 0.201327212 90.862029415 106.200141597 106.200148931<br> 0.251409015 91.179443597 106.548116651 106.548123998<br> 0.301490818 91.570242769 106.976401397 106.976408761<br> 0.351572621 92.036376989 107.487045214 107.487052598<br> 0.401654424 92.580207317 108.082528015 108.082535421<br> 0.451736227 93.204536987 108.765792219 108.765799650<br> 0.501818030 93.912649340 109.540281638 109.540289098<br> 0.551899833 94.708353531 110.409988293 110.409995784<br> 0.601981636 95.596039228 111.379508401 111.379515926<br> 0.652063439 96.580741879 112.454109119 112.454116682<br> 0.702145242 97.668220444 113.639807979 113.639815582<br> 0.752227045 98.865050010 114.943467425 114.943475072<br> 0.802308848 100.178732266 116.372907495 116.372915189<br> 0.852390651 101.617827605 117.937040411 117.937048155<br> 0.902472454 103.192113577 119.646031872 119.646039669<br> 0.952554257 104.912775706 121.511495076 121.511502929<br> 1.002636060 106.792638327 123.546725211 123.546733122<br> 1.052717863 108.846445301 125.766984308 125.766992281<br> 1.102799666 111.091203369 128.189849307 128.189857344<br> 1.152881469 113.546604823 130.835640092 130.835648195<br> 1.202963272 116.235551486 133.727949585 133.727957756<br> 1.253045075 119.184809264 136.894305293 136.894313533<br> 1.303126878 122.425832663 140.367001834 140.367010143<br> 1.353208681 125.995812850 144.184158191 144.184166569<br> 1.403290484 129.939023052 148.391073709 148.391082154<br> 1.453372287 134.308564296 153.041986061 153.041994571<br> 1.503454090 139.168657261 158.202377267 158.202385835<br> 1.553535893 144.597689770 163.952037655 163.952046275<br> 1.603617696 150.692326200 170.389194488 170.389203146<br> 1.653699499 157.573134607 177.636161576 177.636170257<br> 1.703781302 165.392423422 185.847202432 185.847211110<br> 1.753863105 174.345360550 195.219680594 195.219689238<br> 1.803944908 184.686077292 206.010200607 206.010209169<br> 1.854026711 196.751526257 218.558510095 218.558518511<br> 1.904108514 210.997716394 233.323787715 233.323795893<br> 1.954190317 228.056248306 250.941242228 250.941250040<br> 2.004272120 248.825053230 272.312928749 272.312936006<br> 2.054353923 274.618068857 298.757518800 298.757525228<br> 2.104435726 307.417057975 332.262234632 332.262239821<br> 2.154517529 350.291297973 375.902681779 375.902685099<br> 2.204599332 408.011109726 434.456556164 434.456556637<br> 2.254681135 487.224718091 514.580728426 514.580724571<br> 2.304762938 589.814040448 618.167315586 618.167305716<br> 2.354844741 648.121567409 677.570919471 677.570906520<br> 2.404926544 279.067001401 309.725714419 309.725728579<br> 2.455008347 -294.443023475 -262.444146874 -262.444082512<br> 2.505090150 -444.250957161 -410.759749832 -410.759652087<br> 2.555171953 -374.025998739 -338.864091708 -338.863988321<br> 2.605253756 -271.858826625 -234.815273419 -234.815169864<br> 2.655335559 -186.131520306 -146.954356730 -146.954248603<br> 2.705417362 -112.889922744 -71.274852572 -71.274733711<br> 2.755499165 -43.956031650 0.469015247 0.469152123<br> 2.805580968 21.050235668 68.746597540 68.746756697<br> 2.855662771 23.235548248 74.784389388 74.784532343<br> 2.905744574 -201.741252191 -145.594420941 -145.594447477<br> 2.955826377 -327.628114452 -265.906564834 -265.906689928<br> 3.005908180 -293.801865105 -225.195097721 -225.195209156<br> 3.055989983 -247.227432683 -169.928588004 -169.928675434<br> 3.106071786 -210.661254557 -122.103240313 -122.103309404<br> 3.156153589 -182.936150164 -79.364676632 -79.364732447<br> 3.206235392 -161.413077834 -37.270737793 -37.270783701<br> 3.256317195 -144.205615207 8.081343477 8.081305310<br> 3.306398998 -130.081406618 53.666624962 53.666592834<br> 3.356480801 -118.227282474 43.333598942 43.333568917<br> 3.406562604 -108.090008110 -121.998230702 -121.998265386<br> 3.456644407 -99.280176595 -247.584710921 -247.584742425<br> 3.506726210 -91.514423619 -264.107971167 -264.107997516<br> 3.556808013 -84.579799076 -228.442845599 -228.442869204<br> 3.606889816 -78.311006023 -194.653780592 -194.653802228<br> 3.656971619 -72.575221103 -168.597681183 -168.597701202<br> 3.707053422 -67.261400107 -148.417228814 -148.417247466<br> 3.757135225 -62.272143083 -132.267014854 -132.267032342<br> 3.807217028 -57.516781956 -118.888721257 -118.888737753<br> 3.857298831 -52.904566972 -107.441376590 -107.441392244<br> 3.907380634 -48.336726920 -97.335801016 -97.335815964<br> 3.957462437 -43.695703162 -88.124548274 -88.124562646<br> 4.007544240 -38.828832928 -79.426450302 -79.426464230<br> 4.057626043 -33.522010947 -70.864780261 -70.864793888<br> 4.107707846 -27.457452497 -62.003185701 -62.003199198<br> 4.157789649 -20.160232648 -52.278424874 -52.278438458<br> 4.207871452 -11.054197807 -41.047308926 -41.047322876<br> 4.257953255 -0.729245926 -28.848003781 -28.848018298<br> 4.308035058 -1.422785882 -27.877413990 -27.877427798<br> 4.358116861 -52.630016587 -77.598625769 -77.598632848<br> 4.408198664 -87.725817117 -111.360744348 -111.360746679<br> 4.458280467 -82.327759739 -104.760498090 -104.760500565<br> 4.508362270 -72.558843759 -93.903919485 -93.903922658<br> 4.558444073 -64.757518702 -85.115565645 -85.115569309<br> 4.608525876 -58.821841935 -78.282112855 -78.282116812<br> 4.658607679 -54.185092159 -72.827561299 -72.827565418<br> 4.708689482 -50.435955186 -68.333141367 -68.333145563<br> 4.758771285 -47.308756773 -64.527385892 -64.527390110<br> 4.808853088 -44.630823117 -61.233455232 -61.233459436<br> 4.858934891 -42.285942192 -58.332718478 -58.332722644<br> 4.909016694 -40.192146425 -55.742879246 -55.742883357<br> 4.959098497 -38.288022598 -53.404983502 -53.404987548<br> 5.009180301 -36.523560549 -51.275548580 -51.275552554<br> 5.059262104 -34.853116705 -49.321658926 -49.321662824<br> 5.109343907 -33.229871360 -47.517819381 -47.517823200<br> 5.159425710 -31.610196825 -45.843878477 -45.843882217<br> 5.209507513 -30.047888650 -44.283621519 -44.283625178<br> 5.259589316 -29.398247658 -42.823794209 -42.823797788<br> 5.309671119 -31.317989318 -41.453410002 -41.453413502<br> 5.359752922 -31.630699177 -40.163248783 -40.163252206<br> 5.409834725 -30.427285142 -38.945487303 -38.945490650<br> 5.459916528 -29.177098172 -37.793422148 -37.793425420<br> 5.509998331 -28.071329218 -36.701258850 -36.701262050<br> 5.560080134 -27.089810854 -35.663949084 -35.663952214<br> 5.610161937 -26.202342690 -34.677063338 -34.677066398<br> 5.660243740 -25.387394356 -33.736690126 -33.736693119<br> 5.710325543 -24.630483479 -32.839355342 -32.839358271<br> 5.760407346 -23.921636120 -31.981957057 -31.981959922<br> 5.810489149 -23.253707610 -31.161712299 -31.161715103<br> 5.860570952 -22.621372967 -30.376113244 -30.376115989<br> 5.910652755 -22.020519266 -29.622890846 -29.622893532<br> 5.960734558 -21.447870497 -28.899984410 -28.899987040<br> 6.010816361 -20.900748431 -28.205515971 -28.205518547<br> 6.060898164 -20.376915123 -27.537768552 -27.537771076<br> 6.110979967 -19.874465898 -26.895167615 -26.895170087<br> 6.161061770 -19.391754465 -26.276265127 -26.276267549<br> 6.211143573 -18.927339099 -25.679725800 -25.679728174<br> 6.261225376 -18.479942963 -25.104315142 -25.104317469<br> 6.311307179 -18.048424198 -24.548889016 -24.548891298<br> 6.361388982 -17.631752873 -24.012384476 -24.012386714<br> 6.411470785 -17.228992871 -23.493811667 -23.493813863<br> 6.461552588 -16.839287376 -22.992246637 -22.992248791<br> 6.511634391 -16.461847031 -22.506824902 -22.506827015<br> 6.561716194 -16.095940096 -22.036735660 -22.036737734<br> 6.611797997 -15.740884113 -21.581216536 -21.581218572<br> 6.661879800 -15.396038710 -21.139548769 -21.139550768<br> 6.711961603 -15.060799251 -20.711052760 -20.711054723<br> 6.762043406 -14.734591103 -20.295083887 -20.295085815<br> 6.812125209 -14.416864326 -19.891028529 -19.891030423<br> 6.862207012 -14.107088614 -19.498300193 -19.498302054<br> 6.912288815 -13.804748316 -19.116335679 -19.116337507<br> 6.962370618 -13.509337383 -18.744591165 -18.744592962<br> 7.012452421 -13.220354054 -18.382538110 -18.382539877<br> 7.062534224 -12.937295084 -18.029658813 -18.029660550<br> 7.112616027 -12.659649253 -17.685441453 -17.685443161<br> 7.162697830 -12.386889861 -17.349374346 -17.349376026<br> 7.212779633 -12.118465781 -17.020939094 -17.020940746<br> 7.262861436 -11.853790539 -16.699602135 -16.699603761<br> 7.312943239 -11.592228660 -16.384804027 -16.384805627<br> 7.363025042 -11.333078237 -16.075945468 -16.075947044<br> 7.413106845 -11.075548229 -15.772368609 -15.772370160<br> 7.463188648 -10.818728310 -15.473331401 -15.473332928<br> 7.513270451 -10.561548083 -15.177971562 -15.177973066<br> 7.563352254 -10.302720786 -14.885254648 -14.885256130<br> 7.613434057 -10.040664051 -14.593897310 -14.593898771<br> 7.663515860 -9.773385915 -14.302250784 -14.302252224<br> 7.713597663 -9.498317062 -14.008118951 -14.008120372<br> 7.763679466 -9.212057716 -13.708465875 -13.708467277<br> 7.813761269 -8.909985440 -13.398932380 -13.398933765<br> 7.863843072 -8.585630038 -13.073020649 -13.073022017<br> 7.913924875 -8.229648765 -12.720729395 -12.720730750<br> 7.964006678 -7.828106034 -12.326531293 -12.326532636<br> 8.014088481 -7.359570172 -11.868567797 -11.868569131<br> 8.064170284 -6.790519993 -11.338379030 -11.338380361<br> 8.114252087 -6.070863550 -10.939513268 -10.939514589<br> 8.164333890 -5.153248141 -11.988160562 -11.988161810<br> 8.214415693 -4.241268404 -13.999535675 -13.999536803<br> 8.264497496 -5.456558094 -14.006903623 -14.006904725<br> 8.314579299 -11.315640948 -13.495650354 -13.495651454<br> 8.364661102 -13.024080821 -13.030823659 -13.030824755<br> 8.414742905 -12.172187352 -12.647637518 -12.647638607<br> 8.464824708 -11.243780572 -12.324439361 -12.324440441<br> 8.514906511 -10.515739599 -12.042663661 -12.042664730<br> 8.564988314 -9.945769212 -11.790148585 -11.790149643<br> 8.615070117 -9.481551707 -11.559100908 -11.559101954<br> 8.665151920 -9.087081666 -11.344414746 -11.344415780<br> 8.715233723 -8.738571180 -11.142637402 -11.142638423<br> 8.765315526 -8.419489124 -10.951357871 -10.951358880<br> 8.815397329 -8.117167328 -10.768841064 -10.768842060<br> 8.865479132 -7.820417359 -10.593803415 -10.593804399<br> 8.915560935 -7.517501520 -10.425271284 -10.425272256<br> 8.965642738 -7.194071310 -10.262489087 -10.262490046<br> 9.015724541 -6.832190774 -10.104858136 -10.104859082<br> 9.065806344 -6.423672694 -9.951894932 -9.951895866<br> 9.115888147 -6.106757825 -9.803202097 -9.803203020<br> 9.165969950 -6.776616418 -9.658447707 -9.658448619<br> 9.216051753 -8.063295196 -9.517350314 -9.517351214<br> 9.266133556 -7.983737988 -9.379667913 -9.379668801<br> 9.316215359 -7.541250395 -9.245189671 -9.245190548<br> 9.366297162 -7.098399254 -9.113729634 -9.113730499<br> 9.416378965 -6.662655208 -8.985121854 -8.985122708<br> 9.466460768 -6.223799850 -8.859216557 -8.859217400<br> 9.516542571 -6.001614780 -8.735877075 -8.735877907<br> 9.566624374 -7.019666970 -8.614977332 -8.614978153<br> 9.616706177 -8.065773828 -8.496399739 -8.496400550<br> 9.666787980 -7.895295164 -8.380033372 -8.380034171<br> 9.716869783 -7.540739965 -8.265772330 -8.265773119<br> 9.766951586 -7.237538752 -8.153514203 -8.153514982<br> 9.817033389 -6.989700880 -8.043158538 -8.043159307<br> 9.867115192 -6.781348425 -7.934605243 -7.934606001<br> 9.917196995 -6.600365551 -7.827752792 -7.827753539<br> 9.967278798 -6.438816350 -7.722496117 -7.722496854<br> 10.017360601 -6.291499816 -7.618723984 -7.618724711<br> 10.067442404 -6.154894497 -7.516315577 -7.516316293<br> 10.117524207 -6.026514718 -7.415135870 -7.415136579<br> 10.167606010 -5.904522560 -7.315029133 -7.315029835<br> 10.217687813 -5.787485877 -7.215809501 -7.215810194<br> 10.267769616 -5.674217420 -7.117246852 -7.117247534<br> 10.317851419 -5.563656258 -7.019044929 -7.019045600<br> 10.367933222 -5.454765375 -6.920806409 -6.920807069<br> 10.418015025 -5.346423239 -6.821975437 -6.821976086<br> 10.468096828 -5.237284158 -6.721741086 -6.721741724<br> 10.518178631 -5.125575549 -6.618876908 -6.618877534<br> 10.568260434 -5.008817402 -6.511509145 -6.511509760<br> 10.618342237 -4.883713854 -6.397073190 -6.397073791<br> 10.668424040 -4.748783449 -6.275040087 -6.275040674<br> 10.718505843 -4.630470053 -6.173180959 -6.173181532<br> 10.768587646 -4.684896939 -6.249576485 -6.249577058<br> 10.818669449 -4.800353104 -6.395527684 -6.395528261<br> 10.868751252 -4.682270893 -6.321148777 -6.321149340<br> 10.918833055 -4.496563166 -6.198826421 -6.198826965<br> 10.968914858 -4.294803095 -6.081203367 -6.081203891<br> 11.018996661 -4.152781554 -5.970066582 -5.970067083<br> 11.069078464 -4.498995606 -5.861780946 -5.861781420<br> 11.119160267 -5.072526069 -5.752558151 -5.752558593<br> 11.169242070 -5.034598938 -5.638315515 -5.638315918<br> 11.219323873 -4.860179420 -5.513945309 -5.513945659<br> 11.269405676 -4.703485713 -5.373555515 -5.373555794<br> 11.319487479 -4.572216122 -5.221257466 -5.221257660<br> 11.369569282 -4.459246336 -5.163087228 -5.163087435<br> 11.419651085 -4.358704566 -5.572455263 -5.572455969<br> 11.469732888 -4.266707979 -5.868182595 -5.868183681<br> 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-0.540270915<br> 23.088711185 -0.231683904 -0.533443019 -0.533443174<br> 23.138792988 -0.226201421 -0.526661102 -0.526661256<br> 23.188874791 -0.220756043 -0.519924592 -0.519924746<br> 23.238956594 -0.215347429 -0.513233078 -0.513233231<br> 23.289038397 -0.209975240 -0.506586153 -0.506586305<br> 23.339120200 -0.204639142 -0.499983414 -0.499983565<br> 23.389202003 -0.199338806 -0.493424465 -0.493424616<br> 23.439283806 -0.194073906 -0.486908913 -0.486909063<br> 23.489365609 -0.188844119 -0.480436369 -0.480436518<br> 23.539447412 -0.183649127 -0.474006450 -0.474006598<br> 23.589529215 -0.178488615 -0.467618776 -0.467618924<br> 23.639611018 -0.173362272 -0.461272973 -0.461273120<br> 23.689692821 -0.168269791 -0.454968669 -0.454968815<br> 23.739774624 -0.163210868 -0.448705497 -0.448705643<br> 23.789856427 -0.158185203 -0.442483096 -0.442483241<br> 23.839938230 -0.153192498 -0.436301106 -0.436301251<br> 23.890020033 -0.148232460 -0.430159175 -0.430159318<br> 23.940101836 -0.143304800 -0.424056950 -0.424057093<br> 23.990183639 -0.138409230 -0.417994086 -0.417994228<br> 24.040265442 -0.133545466 -0.411970239 -0.411970381<br> 24.090347245 -0.128713229 -0.405985072 -0.405985213<br> 24.140429048 -0.123912242 -0.400038249 -0.400038390<br> 24.190510851 -0.119142229 -0.394129439 -0.394129579<br> 24.240592654 -0.114402921 -0.388258314 -0.388258453<br> 24.290674457 -0.109694050 -0.382424549 -0.382424688<br> 24.340756260 -0.105015350 -0.376627825 -0.376627963<br> 24.390838063 -0.100366559 -0.370867825 -0.370867962<br> 24.440919866 -0.095747419 -0.365144234 -0.365144370<br> 24.491001669 -0.091157674 -0.359456742 -0.359456878<br> 24.541083472 -0.086597069 -0.353805043 -0.353805178<br> 24.591165275 -0.082065356 -0.348188833 -0.348188968<br> 24.641247078 -0.077562285 -0.342607812 -0.342607947<br> 24.691328881 -0.073087612 -0.337061683 -0.337061817<br> 24.741410684 -0.068641094 -0.331550153 -0.331550286<br> 24.791492487 -0.064222492 -0.326072929 -0.326073062<br> 24.841574290 -0.059831568 -0.320629725 -0.320629857<br> 24.891656093 -0.055468089 -0.315220257 -0.315220388<br> 24.941737896 -0.051131821 -0.309844242 -0.309844373<br> 24.991819699 -0.046822536 -0.304501403 -0.304501534<br> 25.041901503 -0.042540007 -0.299191464 -0.299191594<br> 25.091983306 -0.038284008 -0.293914151 -0.293914281<br> 25.142065109 -0.034054318 -0.288669196 -0.288669325<br> 25.192146912 -0.029850718 -0.283456332 -0.283456460<br> 25.242228715 -0.025672988 -0.278275293 -0.278275421<br> 25.292310518 -0.021520915 -0.273125820 -0.273125947<br> 25.342392321 -0.017394286 -0.268007652 -0.268007778<br> 25.392474124 -0.013292889 -0.262920534 -0.262920660<br> 25.442555927 -0.009216517 -0.257864214 -0.257864339<br> 25.492637730 -0.005164963 -0.252838439 -0.252838564<br> 25.542719533 -0.001138023 -0.247842962 -0.247843086<br> 25.592801336 0.002864505 -0.242877537 -0.242877661<br> 25.642883139 0.006842820 -0.237941922 -0.237942045<br> 25.692964942 0.010797120 -0.233035875 -0.233035998<br> 25.743046745 0.014727601 -0.228159159 -0.228159281<br> 25.793128548 0.018634456 -0.223311538 -0.223311660<br> 25.843210351 0.022517878 -0.218492778 -0.218492899<br> 25.893292154 0.026378055 -0.213702649 -0.213702770<br> 25.943373957 0.030215175 -0.208940922 -0.208941042<br> 25.993455760 0.034029425 -0.204207370 -0.204207490<br> 26.043537563 0.037820988 -0.199501771 -0.199501890<br> 26.093619366 0.041590046 -0.194823901 -0.194824020<br> 26.143701169 0.045336779 -0.190173542 -0.190173660<br> 26.193782972 0.049061365 -0.185550476 -0.185550594<br> 26.243864775 0.052763982 -0.180954488 -0.180954606<br> 26.293946578 0.056444803 -0.176385365 -0.176385482<br> 26.344028381 0.060104001 -0.171842897 -0.171843013<br> 26.394110184 0.063741749 -0.167326873 -0.167326989<br> 26.444191987 0.067358214 -0.162837088 -0.162837204<br> 26.494273790 0.070953566 -0.158373337 -0.158373452<br> 26.544355593 0.074527970 -0.153935417 -0.153935532<br> 26.594437396 0.078081590 -0.149523128 -0.149523242<br> 26.644519199 0.081614590 -0.145136270 -0.145136384<br> 26.694601002 0.085127130 -0.140774648 -0.140774761<br> 26.744682805 0.088619370 -0.136438066 -0.136438178<br> 26.794764608 0.092091469 -0.132126331 -0.132126443<br> 26.844846411 0.095543582 -0.127839252 -0.127839364<br> 26.894928214 0.098975864 -0.123576640 -0.123576751<br> 26.945010017 0.102388469 -0.119338308 -0.119338419<br> 26.995091820 0.105781549 -0.115124069 -0.115124180<br> 27.045173623 0.109155254 -0.110933741 -0.110933851<br> 27.095255426 0.112509733 -0.106767141 -0.106767251<br> 27.145337229 0.115845134 -0.102624089 -0.102624199<br> 27.195419032 0.119161602 -0.098504407 -0.098504516<br> 27.245500835 0.122459283 -0.094407917 -0.094408025<br> 27.295582638 0.125738318 -0.090334444 -0.090334552<br> 27.345664441 0.128998851 -0.086283816 -0.086283923<br> 27.395746244 0.132241022 -0.082255859 -0.082255966<br> 27.445828047 0.135464970 -0.078250404 -0.078250511<br> 27.495909850 0.138670832 -0.074267283 -0.074267390<br> 27.545991653 0.141858745 -0.070306328 -0.070306434<br> 27.596073456 0.145028845 -0.066367374 -0.066367480<br> 27.646155259 0.148181264 -0.062450257 -0.062450363<br> 27.696237062 0.151316137 -0.058554815 -0.058554920<br> 27.746318865 0.154433594 -0.054680887 -0.054680991<br> 27.796400668 0.157533764 -0.050828313 -0.050828417<br> 27.846482471 0.160616778 -0.046996936 -0.046997040<br> 27.896564274 0.163682763 -0.043186600 -0.043186703<br> 27.946646077 0.166731845 -0.039397149 -0.039397252<br> 27.996727880 0.169764150 -0.035628430 -0.035628533<br> 28.046809683 0.172779801 -0.031880291 -0.031880393<br> 28.096891486 0.175778921 -0.028152582 -0.028152684<br> 28.146973289 0.178761633 -0.024445153 -0.024445254<br> 28.197055092 0.181728057 -0.020757856 -0.020757957<br> 28.247136895 0.184678313 -0.017090545 -0.017090645<br> 28.297218698 0.187612518 -0.013443074 -0.013443174<br> 28.347300501 0.190530791 -0.009815300 -0.009815400<br> 28.397382304 0.193433247 -0.006207081 -0.006207180<br> 28.447464107 0.196320002 -0.002618274 -0.002618374<br> 28.497545910 0.199191170 0.000951259 0.000951160<br> 28.547627713 0.202046864 0.004501658 0.004501560<br> 28.597709516 0.204887195 0.008033060 0.008032962<br> 28.647791319 0.207712276 0.011545602 0.011545504<br> 28.697873122 0.210522215 0.015039418 0.015039320<br> 28.747954925 0.213317123 0.018514641 0.018514544<br> 28.798036728 0.216097106 0.021971405 0.021971309<br> 28.848118531 0.218862272 0.025409841 0.025409745<br> 28.898200334 0.221612728 0.028830079 0.028829983<br> 28.948282137 0.224348577 0.032232248 0.032232153<br> 28.998363940 0.227069925 0.035616476 0.035616381<br> 29.048445743 0.229776874 0.038982889 0.038982794<br> 29.098527546 0.232469527 0.042331614 0.042331519<br> 29.148609349 0.235147985 0.045662774 0.045662680<br> 29.198691152 0.237812348 0.048976494 0.048976400<br> 29.248772955 0.240462717 0.052272894 0.052272801<br> 29.298854758 0.243099190 0.055552098 0.055552004<br> 29.348936561 0.245721864 0.058814223 0.058814131<br> 29.399018364 0.248330837 0.062059391 0.062059299<br> 29.449100167 0.250926204 0.065287719 0.065287627<br> 29.499181970 0.253508061 0.068499323 0.068499231<br> 29.549263773 0.256076503 0.071694321 0.071694229<br> 29.599345576 0.258631622 0.074872826 0.074872735<br> 29.649427379 0.261173512 0.078034953 0.078034862<br> 29.699509182 0.263702264 0.081180814 0.081180724<br> 29.749590985 0.266217970 0.084310523 0.084310433<br> 29.799672788 0.268720720 0.087424189 0.087424099<br> 29.849754591 0.271210603 0.090521924 0.090521834<br> 29.899836394 0.273687708 0.093603835 0.093603746<br> 29.949918197 0.276152123 0.096670032 0.096669943<br> 30.000000000 0.278603936 0.099720621 0.099720532<br></div><div><br></div><div>Regards</div><div><br></div><div><br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Apr 10, 2020 at 12:36 PM Paolo Giannozzi <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div>True for "IEEE_DENORMAL" and
"IEEE_UNDERFLOW"
, but "IEEE_DIVIDE_BY_ZERO" is a serious error and should never be present</div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Apr 10, 2020 at 3:09 AM Andrea Ferretti <<a href="mailto:andrea.ferretti@nano.cnr.it" target="_blank">andrea.ferretti@nano.cnr.it</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><br>
<br>
Dear Fariba,<br>
<br>
this kind of warnings (which are not errors) are not unusual and <br>
very often harmless.<br>
Apparently, Fortran 2003 or 2008 standard is requiring them to be printed <br>
out when a stop call is issued (and some denormal numbers have been <br>
generated by the code).<br>
<br>
see eg:<br>
<a href="https://github.com/firemodels/fds/issues/5638" rel="noreferrer" target="_blank">https://github.com/firemodels/fds/issues/5638</a><br>
<br>
Andrea<br>
<br>
> Dear Nicola,Thank you so much for your help. But scf and nscf calculation shows the following message in the terminal -<br>
> Note: The following floating-point exceptions are signalling: IEEE_DIVIDE_BY_ZERO<br>
> What to do with this?<br>
> <br>
> On Tue, Apr 7, 2020 at 10:04 PM Nicola Marzari <<a href="mailto:nicola.marzari@epfl.ch" target="_blank">nicola.marzari@epfl.ch</a>> wrote:<br>
> On 07/04/2020 17:57, Fariba Islam wrote:<br>
> > I am using the pp Si.pbe-n-kjpaw_psl.1.0.0.UPF whose pp type is PAW<br>
> > still I am receiving the previous error-<br>
> > task # 0<br>
> > from grid_build : error # 1<br>
> > USPP are not implemented<br>
> <br>
><br>
> PAW is as complex as USPP, so the error message above comprises both cases.<br>
><br>
> > And another question is where can I get norm-conserving pp?<br>
><br>
> We have tested the Schlipf Gygi, that you can find here:<br>
> <a href="http://www.quantum-simulation.org/potentials/sg15_oncv/" rel="noreferrer" target="_blank">http://www.quantum-simulation.org/potentials/sg15_oncv/</a><br>
><br>
> The tests are in<br>
> <a href="https://www.materialscloud.org/discover/sssp/plot/efficiency/Si" rel="noreferrer" target="_blank">https://www.materialscloud.org/discover/sssp/plot/efficiency/Si</a><br>
> <br>
><br>
> nicola<br>
> <br>
><br>
> ><br>
> > On Tue, Apr 7, 2020 at 9:45 PM Fariba Islam <<a href="mailto:ezqhaz@gmail.com" target="_blank">ezqhaz@gmail.com</a><br>
> > <mailto:<a href="mailto:ezqhaz@gmail.com" target="_blank">ezqhaz@gmail.com</a>>> wrote:<br>
> ><br>
> > I am sorry I misunderstood the error, I thought it said I need to<br>
> > use USPP. But it said otherwise.<br>
> > Thanks for your help.<br>
> ><br>
> > On Tue, Apr 7, 2020 at 9:38 PM Nicola Marzari<br>
> > <<a href="mailto:nicola.marzari@epfl.ch" target="_blank">nicola.marzari@epfl.ch</a> <mailto:<a href="mailto:nicola.marzari@epfl.ch" target="_blank">nicola.marzari@epfl.ch</a>>> wrote:<br>
> ><br>
> > On 07/04/2020 17:32, Fariba Islam wrote:<br>
> > > I have used USPP Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF<br>
> > ><br>
> > <<a href="https://www.quantum-espresso.org/upf_files/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF" rel="noreferrer" target="_blank">https://www.quantum-espresso.org/upf_files/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF</a>> to<br>
> ><br>
> > > run scf and nscf for silicon. But when I run the epsilon.x<br>
> > the program<br>
> > > crashes with the following error-<br>
> > > task # 0<br>
> > > from grid_build : error # 1<br>
> > > USPP are not implemented<br>
> ><br>
> > What is the problem, in your opinion?<br>
> ><br>
> > nicola<br>
> ><br>
> ><br>
> > ----------------------------------------------------------------------<br>
> > Prof Nicola Marzari, Chair of Theory and Simulation of<br>
> > Materials, EPFL<br>
> > Director, National Centre for Competence in Research NCCR<br>
> > MARVEL, EPFL<br>
> > <a href="http://theossrv1.epfl.ch/Main/Contact" rel="noreferrer" target="_blank">http://theossrv1.epfl.ch/Main/Contact</a><br>
> > <a href="http://nccr-marvel.ch/en/project" rel="noreferrer" target="_blank">http://nccr-marvel.ch/en/project</a><br>
> ><br>
> <br>
><br>
> --<br>
> ----------------------------------------------------------------------<br>
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL<br>
> Director, National Centre for Competence in Research NCCR MARVEL, EPFL<br>
> <a href="http://theossrv1.epfl.ch/Main/Contact" rel="noreferrer" target="_blank">http://theossrv1.epfl.ch/Main/Contact</a> <a href="http://nccr-marvel.ch/en/project" rel="noreferrer" target="_blank">http://nccr-marvel.ch/en/project</a><br>
> <br>
> <br>
><br>
<br>
-- <br>
Andrea Ferretti, PhD<br>
S3 Center, Istituto Nanoscienze, CNR<br>
via Campi 213/A, 41125, Modena, Italy<br>
Tel: +39 059 2055322; Skype: andrea_ferretti<br>
URL: <a href="http://www.nano.cnr.it" rel="noreferrer" target="_blank">http://www.nano.cnr.it</a><br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div><br clear="all"><br>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
</blockquote></div>
</blockquote></div><br clear="all"><br>-- <br><div dir="ltr"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div></div>
</blockquote></div>