[QE-users] epsilon.x
Fariba Islam
ezqhaz at gmail.com
Thu Apr 16 21:23:46 CEST 2020
Dear altruist,
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.
My epsilon.x file-
&inputpp
outdir='./tmp/'
prefix = 'si_b'
calculation = 'eps'
/
&energy_grid
smeartype = 'gauss'
intersmear = 0.136d0
intrasmear = 0.01d0
wmax = 30.0d0
wmin = 0.0d0
nw = 600
shift = 0.0d0
/
On Wed, Apr 15, 2020 at 2:13 PM Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:
> Both scf and nscf calculations should use uniform k-point grids
>
> Paolo
>
> On Fri, Apr 10, 2020 at 7:32 PM Fariba Islam <ezqhaz at gmail.com> wrote:
>
>> Dear altruists,
>>
>> I did epsilon.x calculation for Si and did not obtain the desired
>> dielectric constant. What did I do wrong?
>> My scf and nscf files were as follows-
>> scf-
>>
>> &control
>> calculation = 'scf'
>> restart_mode='from_scratch'
>> prefix = 'si_b'
>> outdir='./tmp/'
>> pseudo_dir='../pseudo/'
>> /
>> &system
>> ibrav=2, celldm(1) =10.410909236,
>> nat=2, ntyp=1,
>> ecutwfc=40
>> ecutrho=320
>> nbnd=8
>> ! occupations='smearing', smearing='gaussian',degauss=0.005
>> /
>> &electrons
>> conv_thr=1e-8
>> /
>> ATOMIC_SPECIES
>> Si 28.0855 Si_ONCV_PBE_FR-1.1.upf
>>
>> ATOMIC_POSITIONS (alat)
>> Si 0.00 0.00 0.00
>> Si 0.25 0.25 0.25
>> K_POINTS {crystal}
>> 5
>> 0.0000 0.5000 0.0000 1 !L
>> 0.0000 0.0000 0.0000 1 !Gamma
>> -0.500 0.0000 -0.500 1 !X
>> -0.375 0.2500 -0.375 1 !U
>> 0.0000 0.0000 0.0000 1 !Gamma
>>
>>
>>
>> nscf-&control
>> calculation = 'nscf'
>> restart_mode='from_scratch'
>> prefix = 'si_b'
>> outdir='./tmp/'
>> pseudo_dir='../pseudo/'
>> /
>> &system
>> ibrav=2, celldm(1) =10.410909236,
>> nat=2, ntyp=1,
>> ecutwfc=40
>> ecutrho=320
>> occupations='smearing' , smearing='gaussian',degauss=0.005
>> nbnd=8
>> nosym = .TRUE.
>> /
>> &electrons
>> conv_thr=1e-8
>> /
>> ATOMIC_SPECIES
>> Si 28.0855 Si_ONCV_PBE_FR-1.1.upf
>>
>> ATOMIC_POSITIONS (alat)
>> Si 0.00 0.00 0.00
>> Si 0.25 0.25 0.25
>> K_POINTS {crystal}
>> 5
>> 0.0000 0.5000 0.0000 1 !L
>> 0.0000 0.0000 0.0000 1 !Gamma
>> -0.500 0.0000 -0.500 1 !X
>> -0.375 0.2500 -0.375 1 !U
>> 0.0000 0.0000 0.0000 1 !Gamma
>>
>>
>>
>> For the real part of dielectric constant, I have got this following data-
>>
>> # energy grid [eV] epsr_x epsr_y epsr_z
>> #
>> 0.001000000 90.300340984 105.584120531 105.584127842
>> 0.051081803 90.336268893 105.623533493 105.623540805
>> 0.101163606 90.441464912 105.738926008 105.738933324
>> 0.151245409 90.616435960 105.930831526 105.930838850
>> 0.201327212 90.862029415 106.200141597 106.200148931
>> 0.251409015 91.179443597 106.548116651 106.548123998
>> 0.301490818 91.570242769 106.976401397 106.976408761
>> 0.351572621 92.036376989 107.487045214 107.487052598
>> 0.401654424 92.580207317 108.082528015 108.082535421
>> 0.451736227 93.204536987 108.765792219 108.765799650
>> 0.501818030 93.912649340 109.540281638 109.540289098
>> 0.551899833 94.708353531 110.409988293 110.409995784
>> 0.601981636 95.596039228 111.379508401 111.379515926
>> 0.652063439 96.580741879 112.454109119 112.454116682
>> 0.702145242 97.668220444 113.639807979 113.639815582
>> 0.752227045 98.865050010 114.943467425 114.943475072
>> 0.802308848 100.178732266 116.372907495 116.372915189
>> 0.852390651 101.617827605 117.937040411 117.937048155
>> 0.902472454 103.192113577 119.646031872 119.646039669
>> 0.952554257 104.912775706 121.511495076 121.511502929
>> 1.002636060 106.792638327 123.546725211 123.546733122
>> 1.052717863 108.846445301 125.766984308 125.766992281
>> 1.102799666 111.091203369 128.189849307 128.189857344
>> 1.152881469 113.546604823 130.835640092 130.835648195
>> 1.202963272 116.235551486 133.727949585 133.727957756
>> 1.253045075 119.184809264 136.894305293 136.894313533
>> 1.303126878 122.425832663 140.367001834 140.367010143
>> 1.353208681 125.995812850 144.184158191 144.184166569
>> 1.403290484 129.939023052 148.391073709 148.391082154
>> 1.453372287 134.308564296 153.041986061 153.041994571
>> 1.503454090 139.168657261 158.202377267 158.202385835
>> 1.553535893 144.597689770 163.952037655 163.952046275
>> 1.603617696 150.692326200 170.389194488 170.389203146
>> 1.653699499 157.573134607 177.636161576 177.636170257
>> 1.703781302 165.392423422 185.847202432 185.847211110
>> 1.753863105 174.345360550 195.219680594 195.219689238
>> 1.803944908 184.686077292 206.010200607 206.010209169
>> 1.854026711 196.751526257 218.558510095 218.558518511
>> 1.904108514 210.997716394 233.323787715 233.323795893
>> 1.954190317 228.056248306 250.941242228 250.941250040
>> 2.004272120 248.825053230 272.312928749 272.312936006
>> 2.054353923 274.618068857 298.757518800 298.757525228
>> 2.104435726 307.417057975 332.262234632 332.262239821
>> 2.154517529 350.291297973 375.902681779 375.902685099
>> 2.204599332 408.011109726 434.456556164 434.456556637
>> 2.254681135 487.224718091 514.580728426 514.580724571
>> 2.304762938 589.814040448 618.167315586 618.167305716
>> 2.354844741 648.121567409 677.570919471 677.570906520
>> 2.404926544 279.067001401 309.725714419 309.725728579
>> 2.455008347 -294.443023475 -262.444146874 -262.444082512
>> 2.505090150 -444.250957161 -410.759749832 -410.759652087
>> 2.555171953 -374.025998739 -338.864091708 -338.863988321
>> 2.605253756 -271.858826625 -234.815273419 -234.815169864
>> 2.655335559 -186.131520306 -146.954356730 -146.954248603
>> 2.705417362 -112.889922744 -71.274852572 -71.274733711
>> 2.755499165 -43.956031650 0.469015247 0.469152123
>> 2.805580968 21.050235668 68.746597540 68.746756697
>> 2.855662771 23.235548248 74.784389388 74.784532343
>> 2.905744574 -201.741252191 -145.594420941 -145.594447477
>> 2.955826377 -327.628114452 -265.906564834 -265.906689928
>> 3.005908180 -293.801865105 -225.195097721 -225.195209156
>> 3.055989983 -247.227432683 -169.928588004 -169.928675434
>> 3.106071786 -210.661254557 -122.103240313 -122.103309404
>> 3.156153589 -182.936150164 -79.364676632 -79.364732447
>> 3.206235392 -161.413077834 -37.270737793 -37.270783701
>> 3.256317195 -144.205615207 8.081343477 8.081305310
>> 3.306398998 -130.081406618 53.666624962 53.666592834
>> 3.356480801 -118.227282474 43.333598942 43.333568917
>> 3.406562604 -108.090008110 -121.998230702 -121.998265386
>> 3.456644407 -99.280176595 -247.584710921 -247.584742425
>> 3.506726210 -91.514423619 -264.107971167 -264.107997516
>> 3.556808013 -84.579799076 -228.442845599 -228.442869204
>> 3.606889816 -78.311006023 -194.653780592 -194.653802228
>> 3.656971619 -72.575221103 -168.597681183 -168.597701202
>> 3.707053422 -67.261400107 -148.417228814 -148.417247466
>> 3.757135225 -62.272143083 -132.267014854 -132.267032342
>> 3.807217028 -57.516781956 -118.888721257 -118.888737753
>> 3.857298831 -52.904566972 -107.441376590 -107.441392244
>> 3.907380634 -48.336726920 -97.335801016 -97.335815964
>> 3.957462437 -43.695703162 -88.124548274 -88.124562646
>> 4.007544240 -38.828832928 -79.426450302 -79.426464230
>> 4.057626043 -33.522010947 -70.864780261 -70.864793888
>> 4.107707846 -27.457452497 -62.003185701 -62.003199198
>> 4.157789649 -20.160232648 -52.278424874 -52.278438458
>> 4.207871452 -11.054197807 -41.047308926 -41.047322876
>> 4.257953255 -0.729245926 -28.848003781 -28.848018298
>> 4.308035058 -1.422785882 -27.877413990 -27.877427798
>> 4.358116861 -52.630016587 -77.598625769 -77.598632848
>> 4.408198664 -87.725817117 -111.360744348 -111.360746679
>> 4.458280467 -82.327759739 -104.760498090 -104.760500565
>> 4.508362270 -72.558843759 -93.903919485 -93.903922658
>> 4.558444073 -64.757518702 -85.115565645 -85.115569309
>> 4.608525876 -58.821841935 -78.282112855 -78.282116812
>> 4.658607679 -54.185092159 -72.827561299 -72.827565418
>> 4.708689482 -50.435955186 -68.333141367 -68.333145563
>> 4.758771285 -47.308756773 -64.527385892 -64.527390110
>> 4.808853088 -44.630823117 -61.233455232 -61.233459436
>> 4.858934891 -42.285942192 -58.332718478 -58.332722644
>> 4.909016694 -40.192146425 -55.742879246 -55.742883357
>> 4.959098497 -38.288022598 -53.404983502 -53.404987548
>> 5.009180301 -36.523560549 -51.275548580 -51.275552554
>> 5.059262104 -34.853116705 -49.321658926 -49.321662824
>> 5.109343907 -33.229871360 -47.517819381 -47.517823200
>> 5.159425710 -31.610196825 -45.843878477 -45.843882217
>> 5.209507513 -30.047888650 -44.283621519 -44.283625178
>> 5.259589316 -29.398247658 -42.823794209 -42.823797788
>> 5.309671119 -31.317989318 -41.453410002 -41.453413502
>> 5.359752922 -31.630699177 -40.163248783 -40.163252206
>> 5.409834725 -30.427285142 -38.945487303 -38.945490650
>> 5.459916528 -29.177098172 -37.793422148 -37.793425420
>> 5.509998331 -28.071329218 -36.701258850 -36.701262050
>> 5.560080134 -27.089810854 -35.663949084 -35.663952214
>> 5.610161937 -26.202342690 -34.677063338 -34.677066398
>> 5.660243740 -25.387394356 -33.736690126 -33.736693119
>> 5.710325543 -24.630483479 -32.839355342 -32.839358271
>> 5.760407346 -23.921636120 -31.981957057 -31.981959922
>> 5.810489149 -23.253707610 -31.161712299 -31.161715103
>> 5.860570952 -22.621372967 -30.376113244 -30.376115989
>> 5.910652755 -22.020519266 -29.622890846 -29.622893532
>> 5.960734558 -21.447870497 -28.899984410 -28.899987040
>> 6.010816361 -20.900748431 -28.205515971 -28.205518547
>> 6.060898164 -20.376915123 -27.537768552 -27.537771076
>> 6.110979967 -19.874465898 -26.895167615 -26.895170087
>> 6.161061770 -19.391754465 -26.276265127 -26.276267549
>> 6.211143573 -18.927339099 -25.679725800 -25.679728174
>> 6.261225376 -18.479942963 -25.104315142 -25.104317469
>> 6.311307179 -18.048424198 -24.548889016 -24.548891298
>> 6.361388982 -17.631752873 -24.012384476 -24.012386714
>> 6.411470785 -17.228992871 -23.493811667 -23.493813863
>> 6.461552588 -16.839287376 -22.992246637 -22.992248791
>> 6.511634391 -16.461847031 -22.506824902 -22.506827015
>> 6.561716194 -16.095940096 -22.036735660 -22.036737734
>> 6.611797997 -15.740884113 -21.581216536 -21.581218572
>> 6.661879800 -15.396038710 -21.139548769 -21.139550768
>> 6.711961603 -15.060799251 -20.711052760 -20.711054723
>> 6.762043406 -14.734591103 -20.295083887 -20.295085815
>> 6.812125209 -14.416864326 -19.891028529 -19.891030423
>> 6.862207012 -14.107088614 -19.498300193 -19.498302054
>> 6.912288815 -13.804748316 -19.116335679 -19.116337507
>> 6.962370618 -13.509337383 -18.744591165 -18.744592962
>> 7.012452421 -13.220354054 -18.382538110 -18.382539877
>> 7.062534224 -12.937295084 -18.029658813 -18.029660550
>> 7.112616027 -12.659649253 -17.685441453 -17.685443161
>> 7.162697830 -12.386889861 -17.349374346 -17.349376026
>> 7.212779633 -12.118465781 -17.020939094 -17.020940746
>> 7.262861436 -11.853790539 -16.699602135 -16.699603761
>> 7.312943239 -11.592228660 -16.384804027 -16.384805627
>> 7.363025042 -11.333078237 -16.075945468 -16.075947044
>> 7.413106845 -11.075548229 -15.772368609 -15.772370160
>> 7.463188648 -10.818728310 -15.473331401 -15.473332928
>> 7.513270451 -10.561548083 -15.177971562 -15.177973066
>> 7.563352254 -10.302720786 -14.885254648 -14.885256130
>> 7.613434057 -10.040664051 -14.593897310 -14.593898771
>> 7.663515860 -9.773385915 -14.302250784 -14.302252224
>> 7.713597663 -9.498317062 -14.008118951 -14.008120372
>> 7.763679466 -9.212057716 -13.708465875 -13.708467277
>> 7.813761269 -8.909985440 -13.398932380 -13.398933765
>> 7.863843072 -8.585630038 -13.073020649 -13.073022017
>> 7.913924875 -8.229648765 -12.720729395 -12.720730750
>> 7.964006678 -7.828106034 -12.326531293 -12.326532636
>> 8.014088481 -7.359570172 -11.868567797 -11.868569131
>> 8.064170284 -6.790519993 -11.338379030 -11.338380361
>> 8.114252087 -6.070863550 -10.939513268 -10.939514589
>> 8.164333890 -5.153248141 -11.988160562 -11.988161810
>> 8.214415693 -4.241268404 -13.999535675 -13.999536803
>> 8.264497496 -5.456558094 -14.006903623 -14.006904725
>> 8.314579299 -11.315640948 -13.495650354 -13.495651454
>> 8.364661102 -13.024080821 -13.030823659 -13.030824755
>> 8.414742905 -12.172187352 -12.647637518 -12.647638607
>> 8.464824708 -11.243780572 -12.324439361 -12.324440441
>> 8.514906511 -10.515739599 -12.042663661 -12.042664730
>> 8.564988314 -9.945769212 -11.790148585 -11.790149643
>> 8.615070117 -9.481551707 -11.559100908 -11.559101954
>> 8.665151920 -9.087081666 -11.344414746 -11.344415780
>> 8.715233723 -8.738571180 -11.142637402 -11.142638423
>> 8.765315526 -8.419489124 -10.951357871 -10.951358880
>> 8.815397329 -8.117167328 -10.768841064 -10.768842060
>> 8.865479132 -7.820417359 -10.593803415 -10.593804399
>> 8.915560935 -7.517501520 -10.425271284 -10.425272256
>> 8.965642738 -7.194071310 -10.262489087 -10.262490046
>> 9.015724541 -6.832190774 -10.104858136 -10.104859082
>> 9.065806344 -6.423672694 -9.951894932 -9.951895866
>> 9.115888147 -6.106757825 -9.803202097 -9.803203020
>> 9.165969950 -6.776616418 -9.658447707 -9.658448619
>> 9.216051753 -8.063295196 -9.517350314 -9.517351214
>> 9.266133556 -7.983737988 -9.379667913 -9.379668801
>> 9.316215359 -7.541250395 -9.245189671 -9.245190548
>> 9.366297162 -7.098399254 -9.113729634 -9.113730499
>> 9.416378965 -6.662655208 -8.985121854 -8.985122708
>> 9.466460768 -6.223799850 -8.859216557 -8.859217400
>> 9.516542571 -6.001614780 -8.735877075 -8.735877907
>> 9.566624374 -7.019666970 -8.614977332 -8.614978153
>> 9.616706177 -8.065773828 -8.496399739 -8.496400550
>> 9.666787980 -7.895295164 -8.380033372 -8.380034171
>> 9.716869783 -7.540739965 -8.265772330 -8.265773119
>> 9.766951586 -7.237538752 -8.153514203 -8.153514982
>> 9.817033389 -6.989700880 -8.043158538 -8.043159307
>> 9.867115192 -6.781348425 -7.934605243 -7.934606001
>> 9.917196995 -6.600365551 -7.827752792 -7.827753539
>> 9.967278798 -6.438816350 -7.722496117 -7.722496854
>> 10.017360601 -6.291499816 -7.618723984 -7.618724711
>> 10.067442404 -6.154894497 -7.516315577 -7.516316293
>> 10.117524207 -6.026514718 -7.415135870 -7.415136579
>> 10.167606010 -5.904522560 -7.315029133 -7.315029835
>> 10.217687813 -5.787485877 -7.215809501 -7.215810194
>> 10.267769616 -5.674217420 -7.117246852 -7.117247534
>> 10.317851419 -5.563656258 -7.019044929 -7.019045600
>> 10.367933222 -5.454765375 -6.920806409 -6.920807069
>> 10.418015025 -5.346423239 -6.821975437 -6.821976086
>> 10.468096828 -5.237284158 -6.721741086 -6.721741724
>> 10.518178631 -5.125575549 -6.618876908 -6.618877534
>> 10.568260434 -5.008817402 -6.511509145 -6.511509760
>> 10.618342237 -4.883713854 -6.397073190 -6.397073791
>> 10.668424040 -4.748783449 -6.275040087 -6.275040674
>> 10.718505843 -4.630470053 -6.173180959 -6.173181532
>> 10.768587646 -4.684896939 -6.249576485 -6.249577058
>> 10.818669449 -4.800353104 -6.395527684 -6.395528261
>> 10.868751252 -4.682270893 -6.321148777 -6.321149340
>> 10.918833055 -4.496563166 -6.198826421 -6.198826965
>> 10.968914858 -4.294803095 -6.081203367 -6.081203891
>> 11.018996661 -4.152781554 -5.970066582 -5.970067083
>> 11.069078464 -4.498995606 -5.861780946 -5.861781420
>> 11.119160267 -5.072526069 -5.752558151 -5.752558593
>> 11.169242070 -5.034598938 -5.638315515 -5.638315918
>> 11.219323873 -4.860179420 -5.513945309 -5.513945659
>> 11.269405676 -4.703485713 -5.373555515 -5.373555794
>> 11.319487479 -4.572216122 -5.221257466 -5.221257660
>> 11.369569282 -4.459246336 -5.163087228 -5.163087435
>> 11.419651085 -4.358704566 -5.572455263 -5.572455969
>> 11.469732888 -4.266707979 -5.868182595 -5.868183681
>> 11.519814691 -4.180705319 -5.767928486 -5.767929543
>> 11.569896494 -4.098955622 -5.620105579 -5.620106560
>> 11.619978297 -4.020205779 -5.489431421 -5.489432347
>> 11.670060100 -3.943495072 -5.375003575 -5.375004468
>> 11.720141903 -3.868031968 -5.270653885 -5.270654765
>> 11.770223706 -3.793110329 -5.171194673 -5.171195556
>> 11.820305509 -3.718045490 -5.072457240 -5.072458147
>> 11.870387312 -3.642117346 -4.973594482 -4.973595428
>> 11.920469115 -3.564510237 -4.901105369 -4.901106293
>> 11.970550918 -3.484238965 -4.962417181 -4.962417730
>> 12.020632721 -3.400046592 -5.010421952 -5.010422180
>> 12.070714524 -3.310252267 -4.954049213 -4.954049448
>> 12.120796327 -3.212511254 -4.875897139 -4.875897424
>> 12.170878130 -3.103421203 -4.793255357 -4.793255676
>> 12.220959933 -2.977861591 -4.714979885 -4.714980225
>> 12.271041736 -2.827903516 -4.640421926 -4.640422276
>> 12.321123539 -2.641305935 -4.567686520 -4.567686876
>> 12.371205342 -2.401897254 -4.494893242 -4.494893596
>> 12.421287145 -2.113749697 -4.419968300 -4.419968648
>> 12.471368948 -2.017993476 -4.340328369 -4.340328706
>> 12.521450751 -3.169997637 -4.253500459 -4.253500779
>> 12.571532554 -4.301722517 -4.166640371 -4.166640672
>> 12.621614357 -4.273130323 -4.163799826 -4.163800151
>> 12.671696160 -4.265302500 -4.372889095 -4.372889555
>> 12.721777963 -4.138061403 -4.417287905 -4.417288411
>> 12.771859766 -3.938511082 -4.339317065 -4.339317553
>> 12.821941569 -3.769030357 -4.256526367 -4.256526832
>> 12.872023372 -3.632292992 -4.183093273 -4.183093721
>> 12.922105175 -3.519185215 -4.117308618 -4.117309052
>> 12.972186978 -3.422628284 -4.056826041 -4.056826463
>> 13.022268781 -3.337900622 -4.000021359 -4.000021770
>> 13.072350584 -3.261852832 -3.945833729 -3.945834131
>> 13.122432387 -3.192324109 -3.893552237 -3.893552629
>> 13.172514190 -3.127780335 -3.842676427 -3.842676811
>> 13.222595993 -3.067092649 -3.792832121 -3.792832496
>> 13.272677796 -3.009398660 -3.743719705 -3.743720072
>> 13.322759599 -2.954012042 -3.695080511 -3.695080869
>> 13.372841402 -2.900360615 -3.646672856 -3.646673206
>> 13.422923205 -2.847940940 -3.598252626 -3.598252966
>> 13.473005008 -2.796281721 -3.549554820 -3.549555151
>> 13.523086811 -2.744910336 -3.500273033 -3.500273354
>> 13.573168614 -2.693317435 -3.450033435 -3.450033745
>> 13.623250417 -2.640913799 -3.398358554 -3.398358852
>> 13.673332220 -2.586971347 -3.344613486 -3.344613770
>> 13.723414023 -2.530535331 -3.287922041 -3.287922310
>> 13.773495826 -2.470285498 -3.227030989 -3.227031241
>> 13.823577629 -2.404307275 -3.160083670 -3.160083900
>> 13.873659432 -2.329708049 -3.084238247 -3.084238450
>> 13.923741235 -2.242002433 -2.995054625 -2.995054795
>> 13.973823038 -2.134428006 -2.885811630 -2.885811755
>> 14.023904841 -1.999711059 -2.749274075 -2.749274142
>> 14.073986644 -1.856529771 -2.604157244 -2.604157246
>> 14.124068447 -1.944185517 -2.689799551 -2.689799595
>> 14.174150250 -2.715411700 -3.458972998 -3.458973408
>> 14.224232053 -3.025866012 -3.767377782 -3.767378341
>> 14.274313856 -2.927385936 -3.666899964 -3.666900539
>> 14.324395659 -2.817155682 -3.554782597 -3.554783229
>> 14.374477462 -2.708613158 -3.444538680 -3.444539281
>> 14.424559265 -2.615834409 -3.350344136 -3.350344688
>> 14.474641068 -2.538995291 -3.272514322 -3.272514835
>> 14.524722871 -2.473331949 -3.206488656 -3.206489138
>> 14.574804674 -2.415020497 -3.148751094 -3.148751551
>> 14.624886477 -2.361248445 -3.096968527 -3.096968965
>> 14.674968280 -2.309729130 -3.049591667 -3.049592087
>> 14.725050083 -2.258490851 -3.005562646 -3.005563052
>> 14.775131886 -2.207666158 -2.964134345 -2.964134738
>> 14.825213689 -2.175871544 -2.924759553 -2.924759934
>> 14.875295492 -2.227879044 -2.887020610 -2.887020980
>> 14.925377295 -2.258913142 -2.850581880 -2.850582240
>> 14.975459098 -2.222973160 -2.815154079 -2.815154429
>> 15.025540902 -2.180213963 -2.780462755 -2.780463096
>> 15.075622705 -2.141504396 -2.746215735 -2.746216066
>> 15.125704508 -2.106638783 -2.712077690 -2.712078011
>> 15.175786311 -2.074603253 -2.677771411 -2.677771723
>> 15.225868114 -2.044650535 -2.644334385 -2.644334687
>> 15.275949917 -2.016286726 -2.621706319 -2.621706609
>> 15.326031720 -1.989182430 -2.615452630 -2.615452906
>> 15.376113523 -1.963110744 -2.590769701 -2.590769964
>> 15.426195326 -1.937909724 -2.557915471 -2.557915720
>> 15.476277129 -1.913459891 -2.524870324 -2.524870556
>> 15.526358932 -1.889670448 -2.492101975 -2.492102188
>> 15.576440735 -1.866470586 -2.458973803 -2.458973991
>> 15.626522538 -1.843803832 -2.424604308 -2.424604465
>> 15.676604341 -1.821624253 -2.387859314 -2.387859428
>> 15.726686144 -1.799893845 -2.347796240 -2.347796298
>> 15.776767947 -1.778580694 -2.309212245 -2.309212252
>> 15.826849750 -1.757657643 -2.317748885 -2.317749003
>> 15.876931553 -1.737101314 -2.410346078 -2.410346601
>> 15.927013356 -1.716891369 -2.416282710 -2.416283334
>> 15.977095159 -1.697009956 -2.378884312 -2.378884882
>> 16.027176962 -1.677441268 -2.341328341 -2.341328856
>> 16.077258765 -1.658171210 -2.307960133 -2.307960606
>> 16.127340568 -1.639187121 -2.277886100 -2.277886542
>> 16.177422371 -1.620477564 -2.250120945 -2.250121363
>> 16.227504174 -1.602032143 -2.224001151 -2.224001549
>> 16.277585977 -1.583841367 -2.199101017 -2.199101400
>> 16.327667780 -1.565896522 -2.175142755 -2.175143124
>> 16.377749583 -1.548189578 -2.151939351 -2.151939709
>> 16.427831386 -1.530713103 -2.129360677 -2.129361024
>> 16.477913189 -1.513460194 -2.107313289 -2.107313627
>> 16.527994992 -1.496424417 -2.085728095 -2.085728423
>> 16.578076795 -1.479599754 -2.064552605 -2.064552925
>> 16.628158598 -1.462980562 -2.043745914 -2.043746226
>> 16.678240401 -1.446561535 -2.023275352 -2.023275656
>> 16.728322204 -1.430337669 -2.003114177 -2.003114473
>> 16.778404007 -1.414304234 -1.983239923 -1.983240211
>> 16.828485810 -1.398456750 -1.963633166 -1.963633446
>> 16.878567613 -1.382790963 -1.944276523 -1.944276794
>> 16.928649416 -1.367302830 -1.925153764 -1.925154026
>> 16.978731219 -1.351988495 -1.906248892 -1.906249144
>> 17.028813022 -1.336844280 -1.887545030 -1.887545270
>> 17.078894825 -1.321866666 -1.869022863 -1.869023090
>> 17.128976628 -1.307052285 -1.850658242 -1.850658453
>> 17.179058431 -1.292397908 -1.832418394 -1.832418584
>> 17.229140234 -1.277900432 -1.814256940 -1.814257104
>> 17.279222037 -1.263556877 -1.796116629 -1.796116758
>> 17.329303840 -1.249364371 -1.778022865 -1.778022952
>> 17.379385643 -1.235320149 -1.760895661 -1.760895746
>> 17.429467446 -1.221421544 -1.748363141 -1.748363450
>> 17.479549249 -1.207665978 -1.735420677 -1.735421181
>> 17.529631052 -1.194050961 -1.718599170 -1.718599661
>> 17.579712855 -1.180574084 -1.701394369 -1.701394817
>> 17.629794658 -1.167233015 -1.684518301 -1.684518716
>> 17.679876461 -1.154025492 -1.667973764 -1.667974154
>> 17.729958264 -1.140949325 -1.651706065 -1.651706437
>> 17.780040067 -1.128002384 -1.635673858 -1.635674215
>> 17.830121870 -1.115182606 -1.619849648 -1.619849993
>> 17.880203673 -1.102487980 -1.604214939 -1.604215274
>> 17.930285476 -1.089916557 -1.588756779 -1.588757106
>> 17.980367279 -1.077466436 -1.573465677 -1.573465996
>> 18.030449082 -1.065135769 -1.558334361 -1.558334675
>> 18.080530885 -1.052922754 -1.543357041 -1.543357349
>> 18.130612688 -1.040825637 -1.528528939 -1.528529241
>> 18.180694491 -1.028842706 -1.513845995 -1.513846293
>> 18.230776294 -1.016972294 -1.499304675 -1.499304969
>> 18.280858097 -1.005212770 -1.484901834 -1.484902124
>> 18.330939900 -0.993562546 -1.470634631 -1.470634917
>> 18.381021703 -0.982020069 -1.456500459 -1.456500742
>> 18.431103506 -0.970583821 -1.442496902 -1.442497181
>> 18.481185309 -0.959252320 -1.428621698 -1.428621974
>> 18.531267112 -0.948024116 -1.414872716 -1.414872989
>> 18.581348915 -0.936897791 -1.401247931 -1.401248201
>> 18.631430718 -0.925871958 -1.387745415 -1.387745682
>> 18.681512521 -0.914945259 -1.374363320 -1.374363584
>> 18.731594324 -0.904116365 -1.361099870 -1.361100133
>> 18.781676127 -0.893383975 -1.347953355 -1.347953615
>> 18.831757930 -0.882746813 -1.334922121 -1.334922378
>> 18.881839733 -0.872203632 -1.322004564 -1.322004820
>> 18.931921536 -0.861753206 -1.309199133 -1.309199386
>> 18.982003339 -0.851394336 -1.296504317 -1.296504568
>> 19.032085142 -0.841125845 -1.283918646 -1.283918895
>> 19.082166945 -0.830946580 -1.271440690 -1.271440937
>> 19.132248748 -0.820855409 -1.259069052 -1.259069297
>> 19.182330551 -0.810851221 -1.246802370 -1.246802613
>> 19.232412354 -0.800932926 -1.234639313 -1.234639554
>> 19.282494157 -0.791099456 -1.222578578 -1.222578818
>> 19.332575960 -0.781349759 -1.210618894 -1.210619132
>> 19.382657763 -0.771682805 -1.198759014 -1.198759250
>> 19.432739566 -0.762097582 -1.186997716 -1.186997950
>> 19.482821369 -0.752593095 -1.175333805 -1.175334038
>> 19.532903172 -0.743168367 -1.163766108 -1.163766339
>> 19.582984975 -0.733822438 -1.152293475 -1.152293704
>> 19.633066778 -0.724554364 -1.140914777 -1.140915005
>> 19.683148581 -0.715363219 -1.129628907 -1.129629133
>> 19.733230384 -0.706248090 -1.118434778 -1.118435002
>> 19.783312187 -0.697208083 -1.107331321 -1.107331544
>> 19.833393990 -0.688242315 -1.096317488 -1.096317709
>> 19.883475793 -0.679349921 -1.085392248 -1.085392468
>> 19.933557596 -0.670530047 -1.074554588 -1.074554806
>> 19.983639399 -0.661781856 -1.063803512 -1.063803729
>> 20.033721202 -0.653104523 -1.053138040 -1.053138256
>> 20.083803005 -0.644497237 -1.042557211 -1.042557425
>> 20.133884808 -0.635959198 -1.032060075 -1.032060288
>> 20.183966611 -0.627489622 -1.021645702 -1.021645914
>> 20.234048414 -0.619087735 -1.011313174 -1.011313384
>> 20.284130217 -0.610752775 -1.001061588 -1.001061797
>> 20.334212020 -0.602483993 -0.990890057 -0.990890264
>> 20.384293823 -0.594280651 -0.980797704 -0.980797911
>> 20.434375626 -0.586142023 -0.970783670 -0.970783875
>> 20.484457429 -0.578067393 -0.960847105 -0.960847309
>> 20.534539232 -0.570056055 -0.950987175 -0.950987378
>> 20.584621035 -0.562107318 -0.941203057 -0.941203259
>> 20.634702838 -0.554220495 -0.931493940 -0.931494141
>> 20.684784641 -0.546394915 -0.921859026 -0.921859225
>> 20.734866444 -0.538629913 -0.912297528 -0.912297726
>> 20.784948247 -0.530924836 -0.902808670 -0.902808866
>> 20.835030050 -0.523279039 -0.893391688 -0.893391884
>> 20.885111853 -0.515691888 -0.884045829 -0.884046024
>> 20.935193656 -0.508162757 -0.874770351 -0.874770545
>> 20.985275459 -0.500691030 -0.865564522 -0.865564714
>> 21.035357262 -0.493276098 -0.856427619 -0.856427811
>> 21.085439065 -0.485917363 -0.847358932 -0.847359122
>> 21.135520868 -0.478614233 -0.838357759 -0.838357948
>> 21.185602671 -0.471366127 -0.829423407 -0.829423595
>> 21.235684474 -0.464172471 -0.820555195 -0.820555382
>> 21.285766277 -0.457032697 -0.811752449 -0.811752635
>> 21.335848080 -0.449946248 -0.803014505 -0.803014690
>> 21.385929883 -0.442912574 -0.794340709 -0.794340893
>> 21.436011686 -0.435931130 -0.785730414 -0.785730597
>> 21.486093489 -0.429001383 -0.777182983 -0.777183165
>> 21.536175292 -0.422122803 -0.768697787 -0.768697968
>> 21.586257095 -0.415294869 -0.760274204 -0.760274384
>> 21.636338898 -0.408517067 -0.751911624 -0.751911803
>> 21.686420701 -0.401788891 -0.743609440 -0.743609619
>> 21.736502504 -0.395109840 -0.735367058 -0.735367235
>> 21.786584307 -0.388479419 -0.727183887 -0.727184064
>> 21.836666110 -0.381897143 -0.719059348 -0.719059523
>> 21.886747913 -0.375362529 -0.710992865 -0.710993040
>> 21.936829716 -0.368875105 -0.702983874 -0.702984047
>> 21.986911519 -0.362434401 -0.695031814 -0.695031987
>> 22.036993322 -0.356039957 -0.687136135 -0.687136307
>> 22.087075125 -0.349691314 -0.679296291 -0.679296462
>> 22.137156928 -0.343388025 -0.671511744 -0.671511914
>> 22.187238731 -0.337129644 -0.663781964 -0.663782133
>> 22.237320534 -0.330915732 -0.656106424 -0.656106592
>> 22.287402337 -0.324745857 -0.648484608 -0.648484776
>> 22.337484140 -0.318619591 -0.640916004 -0.640916170
>> 22.387565943 -0.312536513 -0.633400106 -0.633400272
>> 22.437647746 -0.306496204 -0.625936416 -0.625936581
>> 22.487729549 -0.300498255 -0.618524440 -0.618524604
>> 22.537811352 -0.294542259 -0.611163692 -0.611163855
>> 22.587893155 -0.288627813 -0.603853691 -0.603853853
>> 22.637974958 -0.282754524 -0.596593961 -0.596594123
>> 22.688056761 -0.276921998 -0.589384034 -0.589384195
>> 22.738138564 -0.271129849 -0.582223446 -0.582223606
>> 22.788220367 -0.265377697 -0.575111738 -0.575111898
>> 22.838302170 -0.259665164 -0.568048459 -0.568048618
>> 22.888383973 -0.253991877 -0.561033161 -0.561033318
>> 22.938465776 -0.248357468 -0.554065402 -0.554065559
>> 22.988547579 -0.242761575 -0.547144745 -0.547144901
>> 23.038629382 -0.237203839 -0.540270760 -0.540270915
>> 23.088711185 -0.231683904 -0.533443019 -0.533443174
>> 23.138792988 -0.226201421 -0.526661102 -0.526661256
>> 23.188874791 -0.220756043 -0.519924592 -0.519924746
>> 23.238956594 -0.215347429 -0.513233078 -0.513233231
>> 23.289038397 -0.209975240 -0.506586153 -0.506586305
>> 23.339120200 -0.204639142 -0.499983414 -0.499983565
>> 23.389202003 -0.199338806 -0.493424465 -0.493424616
>> 23.439283806 -0.194073906 -0.486908913 -0.486909063
>> 23.489365609 -0.188844119 -0.480436369 -0.480436518
>> 23.539447412 -0.183649127 -0.474006450 -0.474006598
>> 23.589529215 -0.178488615 -0.467618776 -0.467618924
>> 23.639611018 -0.173362272 -0.461272973 -0.461273120
>> 23.689692821 -0.168269791 -0.454968669 -0.454968815
>> 23.739774624 -0.163210868 -0.448705497 -0.448705643
>> 23.789856427 -0.158185203 -0.442483096 -0.442483241
>> 23.839938230 -0.153192498 -0.436301106 -0.436301251
>> 23.890020033 -0.148232460 -0.430159175 -0.430159318
>> 23.940101836 -0.143304800 -0.424056950 -0.424057093
>> 23.990183639 -0.138409230 -0.417994086 -0.417994228
>> 24.040265442 -0.133545466 -0.411970239 -0.411970381
>> 24.090347245 -0.128713229 -0.405985072 -0.405985213
>> 24.140429048 -0.123912242 -0.400038249 -0.400038390
>> 24.190510851 -0.119142229 -0.394129439 -0.394129579
>> 24.240592654 -0.114402921 -0.388258314 -0.388258453
>> 24.290674457 -0.109694050 -0.382424549 -0.382424688
>> 24.340756260 -0.105015350 -0.376627825 -0.376627963
>> 24.390838063 -0.100366559 -0.370867825 -0.370867962
>> 24.440919866 -0.095747419 -0.365144234 -0.365144370
>> 24.491001669 -0.091157674 -0.359456742 -0.359456878
>> 24.541083472 -0.086597069 -0.353805043 -0.353805178
>> 24.591165275 -0.082065356 -0.348188833 -0.348188968
>> 24.641247078 -0.077562285 -0.342607812 -0.342607947
>> 24.691328881 -0.073087612 -0.337061683 -0.337061817
>> 24.741410684 -0.068641094 -0.331550153 -0.331550286
>> 24.791492487 -0.064222492 -0.326072929 -0.326073062
>> 24.841574290 -0.059831568 -0.320629725 -0.320629857
>> 24.891656093 -0.055468089 -0.315220257 -0.315220388
>> 24.941737896 -0.051131821 -0.309844242 -0.309844373
>> 24.991819699 -0.046822536 -0.304501403 -0.304501534
>> 25.041901503 -0.042540007 -0.299191464 -0.299191594
>> 25.091983306 -0.038284008 -0.293914151 -0.293914281
>> 25.142065109 -0.034054318 -0.288669196 -0.288669325
>> 25.192146912 -0.029850718 -0.283456332 -0.283456460
>> 25.242228715 -0.025672988 -0.278275293 -0.278275421
>> 25.292310518 -0.021520915 -0.273125820 -0.273125947
>> 25.342392321 -0.017394286 -0.268007652 -0.268007778
>> 25.392474124 -0.013292889 -0.262920534 -0.262920660
>> 25.442555927 -0.009216517 -0.257864214 -0.257864339
>> 25.492637730 -0.005164963 -0.252838439 -0.252838564
>> 25.542719533 -0.001138023 -0.247842962 -0.247843086
>> 25.592801336 0.002864505 -0.242877537 -0.242877661
>> 25.642883139 0.006842820 -0.237941922 -0.237942045
>> 25.692964942 0.010797120 -0.233035875 -0.233035998
>> 25.743046745 0.014727601 -0.228159159 -0.228159281
>> 25.793128548 0.018634456 -0.223311538 -0.223311660
>> 25.843210351 0.022517878 -0.218492778 -0.218492899
>> 25.893292154 0.026378055 -0.213702649 -0.213702770
>> 25.943373957 0.030215175 -0.208940922 -0.208941042
>> 25.993455760 0.034029425 -0.204207370 -0.204207490
>> 26.043537563 0.037820988 -0.199501771 -0.199501890
>> 26.093619366 0.041590046 -0.194823901 -0.194824020
>> 26.143701169 0.045336779 -0.190173542 -0.190173660
>> 26.193782972 0.049061365 -0.185550476 -0.185550594
>> 26.243864775 0.052763982 -0.180954488 -0.180954606
>> 26.293946578 0.056444803 -0.176385365 -0.176385482
>> 26.344028381 0.060104001 -0.171842897 -0.171843013
>> 26.394110184 0.063741749 -0.167326873 -0.167326989
>> 26.444191987 0.067358214 -0.162837088 -0.162837204
>> 26.494273790 0.070953566 -0.158373337 -0.158373452
>> 26.544355593 0.074527970 -0.153935417 -0.153935532
>> 26.594437396 0.078081590 -0.149523128 -0.149523242
>> 26.644519199 0.081614590 -0.145136270 -0.145136384
>> 26.694601002 0.085127130 -0.140774648 -0.140774761
>> 26.744682805 0.088619370 -0.136438066 -0.136438178
>> 26.794764608 0.092091469 -0.132126331 -0.132126443
>> 26.844846411 0.095543582 -0.127839252 -0.127839364
>> 26.894928214 0.098975864 -0.123576640 -0.123576751
>> 26.945010017 0.102388469 -0.119338308 -0.119338419
>> 26.995091820 0.105781549 -0.115124069 -0.115124180
>> 27.045173623 0.109155254 -0.110933741 -0.110933851
>> 27.095255426 0.112509733 -0.106767141 -0.106767251
>> 27.145337229 0.115845134 -0.102624089 -0.102624199
>> 27.195419032 0.119161602 -0.098504407 -0.098504516
>> 27.245500835 0.122459283 -0.094407917 -0.094408025
>> 27.295582638 0.125738318 -0.090334444 -0.090334552
>> 27.345664441 0.128998851 -0.086283816 -0.086283923
>> 27.395746244 0.132241022 -0.082255859 -0.082255966
>> 27.445828047 0.135464970 -0.078250404 -0.078250511
>> 27.495909850 0.138670832 -0.074267283 -0.074267390
>> 27.545991653 0.141858745 -0.070306328 -0.070306434
>> 27.596073456 0.145028845 -0.066367374 -0.066367480
>> 27.646155259 0.148181264 -0.062450257 -0.062450363
>> 27.696237062 0.151316137 -0.058554815 -0.058554920
>> 27.746318865 0.154433594 -0.054680887 -0.054680991
>> 27.796400668 0.157533764 -0.050828313 -0.050828417
>> 27.846482471 0.160616778 -0.046996936 -0.046997040
>> 27.896564274 0.163682763 -0.043186600 -0.043186703
>> 27.946646077 0.166731845 -0.039397149 -0.039397252
>> 27.996727880 0.169764150 -0.035628430 -0.035628533
>> 28.046809683 0.172779801 -0.031880291 -0.031880393
>> 28.096891486 0.175778921 -0.028152582 -0.028152684
>> 28.146973289 0.178761633 -0.024445153 -0.024445254
>> 28.197055092 0.181728057 -0.020757856 -0.020757957
>> 28.247136895 0.184678313 -0.017090545 -0.017090645
>> 28.297218698 0.187612518 -0.013443074 -0.013443174
>> 28.347300501 0.190530791 -0.009815300 -0.009815400
>> 28.397382304 0.193433247 -0.006207081 -0.006207180
>> 28.447464107 0.196320002 -0.002618274 -0.002618374
>> 28.497545910 0.199191170 0.000951259 0.000951160
>> 28.547627713 0.202046864 0.004501658 0.004501560
>> 28.597709516 0.204887195 0.008033060 0.008032962
>> 28.647791319 0.207712276 0.011545602 0.011545504
>> 28.697873122 0.210522215 0.015039418 0.015039320
>> 28.747954925 0.213317123 0.018514641 0.018514544
>> 28.798036728 0.216097106 0.021971405 0.021971309
>> 28.848118531 0.218862272 0.025409841 0.025409745
>> 28.898200334 0.221612728 0.028830079 0.028829983
>> 28.948282137 0.224348577 0.032232248 0.032232153
>> 28.998363940 0.227069925 0.035616476 0.035616381
>> 29.048445743 0.229776874 0.038982889 0.038982794
>> 29.098527546 0.232469527 0.042331614 0.042331519
>> 29.148609349 0.235147985 0.045662774 0.045662680
>> 29.198691152 0.237812348 0.048976494 0.048976400
>> 29.248772955 0.240462717 0.052272894 0.052272801
>> 29.298854758 0.243099190 0.055552098 0.055552004
>> 29.348936561 0.245721864 0.058814223 0.058814131
>> 29.399018364 0.248330837 0.062059391 0.062059299
>> 29.449100167 0.250926204 0.065287719 0.065287627
>> 29.499181970 0.253508061 0.068499323 0.068499231
>> 29.549263773 0.256076503 0.071694321 0.071694229
>> 29.599345576 0.258631622 0.074872826 0.074872735
>> 29.649427379 0.261173512 0.078034953 0.078034862
>> 29.699509182 0.263702264 0.081180814 0.081180724
>> 29.749590985 0.266217970 0.084310523 0.084310433
>> 29.799672788 0.268720720 0.087424189 0.087424099
>> 29.849754591 0.271210603 0.090521924 0.090521834
>> 29.899836394 0.273687708 0.093603835 0.093603746
>> 29.949918197 0.276152123 0.096670032 0.096669943
>> 30.000000000 0.278603936 0.099720621 0.099720532
>>
>> Regards
>>
>>
>>
>> On Fri, Apr 10, 2020 at 12:36 PM Paolo Giannozzi <p.giannozzi at gmail.com>
>> wrote:
>>
>>> True for "IEEE_DENORMAL" and "IEEE_UNDERFLOW" , but
>>> "IEEE_DIVIDE_BY_ZERO" is a serious error and should never be present
>>>
>>> Paolo
>>>
>>> On Fri, Apr 10, 2020 at 3:09 AM Andrea Ferretti <
>>> andrea.ferretti at nano.cnr.it> wrote:
>>>
>>>>
>>>>
>>>> Dear Fariba,
>>>>
>>>> this kind of warnings (which are not errors) are not unusual and
>>>> very often harmless.
>>>> Apparently, Fortran 2003 or 2008 standard is requiring them to be
>>>> printed
>>>> out when a stop call is issued (and some denormal numbers have been
>>>> generated by the code).
>>>>
>>>> see eg:
>>>> https://github.com/firemodels/fds/issues/5638
>>>>
>>>> Andrea
>>>>
>>>> > Dear Nicola,Thank you so much for your help. But scf and nscf
>>>> calculation shows the following message in the terminal -
>>>> > Note: The following floating-point exceptions are signalling:
>>>> IEEE_DIVIDE_BY_ZERO
>>>> > What to do with this?
>>>> >
>>>> > On Tue, Apr 7, 2020 at 10:04 PM Nicola Marzari <
>>>> nicola.marzari at epfl.ch> wrote:
>>>> > On 07/04/2020 17:57, Fariba Islam wrote:
>>>> > > I am using the pp Si.pbe-n-kjpaw_psl.1.0.0.UPF whose pp type
>>>> is PAW
>>>> > > still I am receiving the previous error-
>>>> > > task # 0
>>>> > > from grid_build : error # 1
>>>> > > USPP are not implemented
>>>> >
>>>> >
>>>> > PAW is as complex as USPP, so the error message above comprises
>>>> both cases.
>>>> >
>>>> > > And another question is where can I get norm-conserving pp?
>>>> >
>>>> > We have tested the Schlipf Gygi, that you can find here:
>>>> > http://www.quantum-simulation.org/potentials/sg15_oncv/
>>>> >
>>>> > The tests are in
>>>> > https://www.materialscloud.org/discover/sssp/plot/efficiency/Si
>>>> >
>>>> >
>>>> > nicola
>>>> >
>>>> >
>>>> > >
>>>> > > On Tue, Apr 7, 2020 at 9:45 PM Fariba Islam <ezqhaz at gmail.com
>>>> > > <mailto:ezqhaz at gmail.com>> wrote:
>>>> > >
>>>> > > I am sorry I misunderstood the error, I thought it
>>>> said I need to
>>>> > > use USPP. But it said otherwise.
>>>> > > Thanks for your help.
>>>> > >
>>>> > > On Tue, Apr 7, 2020 at 9:38 PM Nicola Marzari
>>>> > > <nicola.marzari at epfl.ch <mailto:nicola.marzari at epfl.ch>>
>>>> wrote:
>>>> > >
>>>> > > On 07/04/2020 17:32, Fariba Islam wrote:
>>>> > > > I have used USPP Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF
>>>> > > >
>>>> > > <
>>>> https://www.quantum-espresso.org/upf_files/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF
>>>> > to
>>>> > >
>>>> > > > run scf and nscf for silicon. But when I run the
>>>> epsilon.x
>>>> > > the program
>>>> > > > crashes with the following error-
>>>> > > > task # 0
>>>> > > > from grid_build : error # 1
>>>> > > > USPP are not implemented
>>>> > >
>>>> > > What is the problem, in your opinion?
>>>> > >
>>>> > > nicola
>>>> > >
>>>> > >
>>>> > >
>>>> ----------------------------------------------------------------------
>>>> > > Prof Nicola Marzari, Chair of Theory and Simulation of
>>>> > > Materials, EPFL
>>>> > > Director, National Centre for Competence in Research
>>>> NCCR
>>>> > > MARVEL, EPFL
>>>> > > http://theossrv1.epfl.ch/Main/Contact
>>>> > > http://nccr-marvel.ch/en/project
>>>> > >
>>>> >
>>>> >
>>>> > --
>>>> >
>>>> ----------------------------------------------------------------------
>>>> > Prof Nicola Marzari, Chair of Theory and Simulation of
>>>> Materials, EPFL
>>>> > Director, National Centre for Competence in Research NCCR
>>>> MARVEL, EPFL
>>>> > http://theossrv1.epfl.ch/Main/Contact
>>>> http://nccr-marvel.ch/en/project
>>>> >
>>>> >
>>>> >
>>>>
>>>> --
>>>> Andrea Ferretti, PhD
>>>> S3 Center, Istituto Nanoscienze, CNR
>>>> via Campi 213/A, 41125, Modena, Italy
>>>> Tel: +39 059 2055322; Skype: andrea_ferretti
>>>> URL: http://www.nano.cnr.it
>>>> _______________________________________________
>>>> Quantum ESPRESSO is supported by MaX (
>>>> www.max-centre.eu/quantum-espresso)
>>>> users mailing list users at lists.quantum-espresso.org
>>>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>>
>>>
>>>
>>> --
>>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>> Phone +39-0432-558216, fax +39-0432-558222
>>>
>>>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
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